Orca 5.0.4 RELEASE 1 2 22s7p3d2f 6s3p1d 6s6p3d2f 4s3p1d 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 107 ENuc 9.6970784351 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolErr 1.000e-08 Smallest eigenvalue 2.371e-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 F12/RI-CCSD(T) cc-pVTZ-F12 cc-pVTZ-F12-CABS cc-pVQZ/C VeryTightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.00109 -0.00085 0.00023 -0.00106 0.00057 -0.00048 -0.00070 0.00055 -0.00015 0.00056 0.00142 0 1 2 3 C H H H 0.621229 -0.207099 -0.207099 -0.207031 0.667441 0.110846 0.110877 0.110836 0 1 2 3 C H H H 6.3092 0.8970 0.8969 0.8970 6.0000 1.0000 1.0000 1.0000 -0.3092 0.1030 0.1031 0.1030 3.8615 1.0072 1.0072 1.0072 2.9457 0.9989 0.9990 0.9989 0.9158 0.0083 0.0083 0.0083 0.9819 0.9819 0.9819 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -0.309214 0.103030 0.103137 0.103048 1.222650 -0.074229 -0.074197 -0.074224 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; -39.58012254 9.69707844 -49.27720098 -71.62059140 22.34339042 -79.13068427 39.55056173 2.00074742 0.761700 0.5 0.750000 0.011700 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 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 -305.6741 -25.8096 -15.8319 -15.8266 -10.4615 1.8767 2.0557 2.0560 2.3339 5.6904 5.6913 5.7185 9.5782 9.5786 10.8799 11.4344 11.7111 11.7143 13.4051 13.4081 13.7607 15.6271 18.1324 18.1368 18.5576 21.0468 25.3957 25.4000 26.0315 26.0346 27.8900 27.8921 29.4083 37.0450 37.5903 37.7714 37.7740 39.8376 39.8400 41.6210 44.2455 47.9730 47.9855 48.8290 50.1612 51.3698 51.3705 51.7986 51.8061 52.4857 53.2708 53.2981 53.3023 58.4597 58.4627 60.1106 60.1115 62.8320 62.8325 64.4123 64.4242 65.8052 66.8564 72.9250 74.0910 78.3129 80.6709 80.6776 86.2439 86.2474 87.6907 87.7041 94.1323 98.2653 103.7513 103.7648 127.9893 127.9954 130.9130 131.4442 131.4475 142.1836 143.9567 144.9540 157.5694 157.5806 158.2302 158.2320 158.7845 161.7038 161.7058 177.8072 194.4356 194.4426 195.0356 221.0589 221.0680 224.5209 234.0613 234.0667 249.1203 249.1257 255.5331 559.7662 589.8610 589.8768 617.1007 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 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 -305.0499 -23.3548 -15.4517 -15.4461 1.5732 2.0036 2.0724 2.0727 4.3834 5.7445 5.7453 6.0742 9.6546 9.6549 11.3948 12.2450 12.2481 13.5412 13.5439 13.7010 14.3852 15.5960 18.2259 18.2302 19.1509 22.0524 26.2636 26.2669 26.5382 26.5426 28.0438 28.0459 30.1790 37.0068 37.5646 38.1806 38.1831 40.4448 40.4472 42.9052 45.8737 47.8879 47.9005 48.9504 50.5008 51.6250 51.6257 51.9522 51.9598 52.9082 53.3710 53.3750 53.5045 58.5506 58.5533 60.9570 60.9581 62.9488 62.9494 64.5673 64.5792 65.8358 67.9375 73.2267 74.3900 78.3095 80.8286 80.8355 86.3465 86.3497 88.7787 88.7921 94.7081 98.8234 104.0143 104.0278 128.7178 128.7236 132.1810 132.5293 132.5326 142.3612 144.1781 146.3776 157.6506 157.6620 158.3351 158.3368 158.8902 161.6769 161.6796 177.7366 194.5683 194.5753 195.3056 222.1090 222.1179 225.4278 234.2072 234.2133 249.1714 249.1776 255.6826 560.4506 590.0548 590.0705 617.4962 DOWN 0.007881273 UHF -0.005416642 0.0000000 0 1 2 3 C H H H -0.332773 0.110883 0.110985 0.110904 1.109013 -0.036346 -0.036326 -0.036341 0 1 2 3 C H H H 0.602711 -0.200924 -0.200929 -0.200859 0.654751 0.115078 0.115103 0.115069 0 1 2 3 C H H H 6.3328 0.8891 0.8890 0.8891 6.0000 1.0000 1.0000 1.0000 -0.3328 0.1109 0.1110 0.1109 3.9707 1.0331 1.0331 1.0331 2.8150 0.9550 0.9551 0.9551 1.1557 0.0780 0.0780 0.0780 0.9383 0.9384 0.9383 0 1 0 2 0 3 -39.827913046021 0.00109 -0.00084 0.00025 -0.00106 0.00059 -0.00047 -0.00070 0.00054 -0.00016 0.00055 0.00139 MDCI