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 PW6 Correlation B95 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.500000 ScalDFX 0.500000 ScalDFC 0.731000 ScalLDAC 0.731000 Perturbative correction 0.269000 Density functional embedding theory OFF NL short-range parameter 11.100000 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 PWPB95 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; -39.77239564 9.69707837 -49.46947401 -71.69186990 22.22239588 -79.40381744 39.63142180 2.00355712 4.999990811952 3.999999267033 8.999990078986 -3.113141926404 -0.191725625537 -3.304867551941 0.755035 0.5 0.750000 0.005035 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 -287.8141 -21.3022 -13.1441 -13.1393 -7.8528 1.6800 3.4672 3.4678 4.4533 4.4551 4.6708 7.4269 10.6754 10.8293 10.8344 12.7279 12.7298 18.0628 18.1198 18.1241 18.6430 21.2847 22.2094 22.2105 22.6066 22.6134 22.7093 24.6049 26.8693 26.8722 31.9787 33.2538 33.2576 36.3866 36.3878 47.2860 47.2895 47.7074 49.4301 52.4496 52.4568 52.8346 52.8409 53.5439 54.3054 57.0846 59.2241 59.2336 64.6050 64.6073 67.0776 67.8397 67.9012 67.9041 70.5794 70.5814 72.5904 74.5947 74.5961 75.4612 77.5262 78.4726 78.4859 85.5017 90.7028 90.7089 94.4923 94.4965 97.2566 99.3595 104.3963 104.3988 107.7504 107.7705 112.2471 139.5858 141.6320 141.6507 142.5782 144.5956 144.6024 151.8267 151.8364 152.6713 153.2867 158.3208 158.3376 161.1139 162.0450 164.0045 164.2923 164.2978 166.5361 166.5495 174.9182 175.3433 175.3446 177.4481 184.1515 184.1795 184.2643 184.2777 188.7464 194.1291 194.1462 197.2731 197.3150 202.4873 202.4956 204.1445 206.0534 206.7065 206.7109 207.3607 207.3684 208.7766 218.0664 223.0384 223.8032 224.4989 224.5135 225.8277 225.8301 226.3036 226.3130 229.0250 231.2457 231.2467 239.3197 242.3156 247.0081 250.0359 250.0691 259.6360 259.6859 267.1644 270.5020 270.5128 272.7941 283.7435 302.6832 302.7578 310.7737 310.8222 364.0982 788.9812 4040.6618 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 -287.3918 -19.8091 -12.7812 -12.7762 -0.4292 1.8447 3.5519 3.5526 4.4693 4.4710 5.9004 7.9943 11.0423 11.0473 11.1411 13.4844 13.4862 18.2391 18.2435 18.6191 18.6713 21.9211 22.5715 22.5728 22.8720 22.8793 24.0321 24.7723 26.9223 26.9253 32.3921 33.4153 33.4181 36.5807 36.5820 48.4659 48.4695 48.8380 49.5193 52.8143 52.8215 53.4589 53.4651 54.4963 54.7449 57.2726 59.9254 59.9360 64.8149 64.8175 67.4549 68.2414 68.2450 68.2787 70.5745 70.5765 73.7985 74.7600 74.7611 75.5039 77.5974 78.8446 78.8578 86.2557 90.8813 90.8871 95.3498 95.3538 98.2241 100.0983 104.7474 104.7502 108.0662 108.0837 112.5077 140.6969 142.4031 142.4223 143.2463 145.8049 145.8121 152.7958 152.8062 153.5471 153.8851 159.5056 159.5238 161.7636 162.3963 164.1545 164.6517 164.6563 166.8201 166.8340 175.4260 175.7521 175.7536 177.9691 184.5413 184.5704 185.6605 185.6732 190.4470 194.4148 194.4303 197.6337 197.6750 202.4685 202.4765 204.3492 206.1535 207.1259 207.1293 207.7137 207.7219 209.2720 218.3895 223.0624 223.8297 224.8244 224.8361 225.9126 225.9149 226.3922 226.4047 229.4152 231.4733 231.4744 239.6004 242.8949 247.0434 250.2080 250.2403 259.7367 259.7853 267.3798 271.2171 271.2284 273.6963 284.0685 303.0531 303.1307 311.0241 311.0705 364.8108 789.9311 4040.9496 DOWN 0.0000000 1.0000000 0 1 2 3 C H H H -0.338596 0.113008 0.112928 0.112660 1.187980 -0.062661 -0.062647 -0.062672 0 1 2 3 C H H H 0.413259 -0.137751 -0.137782 -0.137725 0.749409 0.083529 0.083544 0.083518 0 1 2 3 C H H H 6.3386 0.8870 0.8871 0.8873 6.0000 1.0000 1.0000 1.0000 -0.3386 0.1130 0.1129 0.1127 3.8715 1.0004 1.0005 1.0006 2.9498 0.9941 0.9942 0.9943 0.9217 0.0063 0.0063 0.0063 0.9832 0.9832 0.9834 0 1 0 2 0 3 -39.822662106 -39.822662105974 0.00109 -0.00081 0.00028 -0.00106 0.00055 -0.00050 -0.00070 0.00063 -0.00006 0.00058 0.00148