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) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 8 Parameter 0 : c1 parameter Parameter 1 : c2 parameter Parameter 2 : d parameter Parameter 3 : k1 parameter Parameter 4 : taur parameter Parameter 5 : alphar parameter Parameter 6 : eta parameter Parameter 7 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 0 PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 82 IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 147 ENuc 9.6970783496 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 COSX micro iterations for RIJONX calc off 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 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 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 r2SCAN-3C 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; -39.83163112 9.69707835 -49.52870947 -71.70990593 22.18119646 -79.46923529 39.63760417 2.00489502 4.999991713254 3.999999407181 8.999991120434 -6.229090849628 -0.245731016671 -6.474821866299 0.755127 0.5 0.750000 0.005127 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 -273.3425 -17.8890 -10.6249 -10.6203 -5.8637 1.3011 3.2947 3.2951 4.2251 4.2261 4.6488 6.2651 9.5653 9.5697 9.8042 11.2289 11.2308 17.2357 17.2404 17.7498 18.1184 20.3123 22.0305 22.0316 22.4932 22.6137 22.6217 24.4896 26.7637 26.7671 31.6549 34.1617 34.1669 36.3218 36.3238 46.0664 46.0700 47.5080 49.4002 51.8545 51.8619 52.8716 52.8782 53.6219 54.2973 57.6519 59.3291 59.3382 65.9331 65.9357 67.5611 68.9644 68.9671 69.2827 72.3000 72.3010 72.8315 76.4676 76.4682 77.5691 79.4910 80.8018 80.8159 86.8007 92.3420 92.3467 96.5896 96.5945 98.5045 101.2090 106.2356 106.2445 109.3066 109.3385 115.6185 142.1459 144.0191 144.0367 145.4981 146.5979 146.6038 154.5909 154.6008 155.6063 155.8105 161.0378 161.0541 164.2627 165.1758 169.4853 169.4932 169.5382 171.4045 171.4176 178.6889 178.6905 178.7550 182.8963 187.2890 187.3045 189.0461 189.0718 191.7845 199.6985 199.7170 204.0552 204.0961 209.6559 209.6611 209.8067 212.1723 212.1757 213.2990 214.0458 214.0545 215.6040 224.3638 229.5019 229.5274 231.1244 231.9016 232.4817 232.4832 232.7878 232.7907 233.9631 238.8033 238.8055 247.4719 250.4803 254.0933 257.4491 257.4994 267.5146 267.5842 273.9589 279.2525 279.2635 281.1683 292.4485 311.8364 311.9061 320.3754 320.4386 374.3517 787.4121 4041.8880 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 -272.9096 -16.6476 -10.3447 -10.3400 -2.3671 2.0893 4.0407 4.0417 4.8254 4.8286 5.7094 7.5119 11.4515 11.4536 11.9932 12.0539 12.0561 17.7187 17.7232 18.0923 18.3922 21.2694 23.0327 23.0348 23.0671 23.0747 23.4848 24.2185 27.3926 27.3950 32.9678 34.4270 34.4340 37.2806 37.2832 46.7727 46.7766 48.0593 49.8538 51.9439 51.9506 53.1418 53.1478 54.0117 54.5975 57.2047 59.8789 59.8890 65.5537 65.5565 67.3148 69.0627 69.0663 69.3801 71.6922 71.6932 73.1114 76.8103 76.8116 77.1075 79.0993 80.3372 80.3530 87.1583 91.8501 91.8560 96.5764 96.5865 98.6207 100.9417 105.6013 105.6101 108.7204 108.7512 115.2984 141.4396 143.5984 143.6174 144.8460 146.5780 146.5879 154.4860 154.4969 154.8185 155.4202 161.1498 161.1659 163.4068 163.9506 167.4156 167.6153 167.6221 169.7580 169.7721 177.9257 177.9268 178.0072 181.5117 187.6964 187.7254 187.9557 187.9709 192.0096 197.7949 197.8136 201.9557 201.9965 207.8569 207.8663 207.8855 210.5816 210.5847 210.8260 212.3251 212.3346 213.2419 222.1660 228.0986 228.1170 229.2279 229.5722 230.2587 230.2620 230.3163 230.3227 232.6311 236.3307 236.3357 245.0424 248.2907 251.9145 255.6010 255.6488 265.5923 265.6607 272.2622 277.0390 277.0527 278.5291 290.4070 309.8216 309.8924 318.3527 318.4125 371.8749 786.3951 4041.6156 DOWN -0.0000000 1.0000000 0 1 2 3 C H H H -0.135867 0.045191 0.045411 0.045265 1.265799 -0.088665 -0.088558 -0.088576 0 1 2 3 C H H H 0.419263 -0.139759 -0.139792 -0.139712 0.748317 0.083892 0.083908 0.083883 0 1 2 3 C H H H 6.1359 0.9548 0.9546 0.9547 6.0000 1.0000 1.0000 1.0000 -0.1359 0.0452 0.0454 0.0453 3.8583 1.0138 1.0138 1.0138 2.9183 1.0035 1.0035 1.0035 0.9400 0.0103 0.0103 0.0103 0.9728 0.9727 0.9728 0 1 0 2 0 3 -0.000209897 -39.830471319771 0.00109 -0.00085 0.00024 -0.00106 0.00059 -0.00047 -0.00070 0.00052 -0.00018 0.00056 0.00142