Orca 5.0.4 RELEASE 1 2 22s7p4d3f2g 7s4p3d2f 6s5p4d3f2g 5s4p3d2f 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:;1.0191,.3478,.0922;-.5094,-.415,.8583;-.5093,.0668,-.951; Method Hartree-Fock(GTOs) IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 218 ENuc 9.6609262329 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 2.857e-05 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:;1.0191,.3478,.0922;-.5094,-.415,.8583;-.5093,.0668,-.951; 0 2 SP CCSD(T) aug-cc-pVQZ def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.00039 -0.00029 0.00010 -0.00035 0.00017 -0.00017 -0.00051 0.00044 -0.00007 0.00022 0.00055 0 1 2 3 C H H H 1.222310 -0.407537 -0.407387 -0.407387 0.488544 0.170504 0.170486 0.170466 0 1 2 3 C H H H 7.0116 0.6628 0.6626 0.6629 6.0000 1.0000 1.0000 1.0000 -1.0116 0.3372 0.3374 0.3371 3.5617 0.9397 0.9396 0.9397 2.6600 0.9320 0.9320 0.9321 0.9018 0.0077 0.0077 0.0077 0.8867 0.8865 0.8868 0 1 0 2 0 3 -0.0000000 1.0000000 0 1 2 3 C H H H -1.011594 0.337154 0.337355 0.337086 1.180597 -0.060188 -0.060204 -0.060206 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:;1.0191,.3478,.0922;-.5094,-.415,.8583;-.5093,.0668,-.951; -39.58031056 9.66092623 -49.24123679 -71.55415991 22.31292312 -79.11140920 39.53109864 2.00124489 0.761912 0.5 0.750000 0.011912 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.7116 -25.7708 -15.7946 -15.7914 -10.4657 0.7512 1.1795 1.1798 2.1528 3.2069 3.2077 3.4000 4.9926 4.9926 5.4627 5.8980 5.8983 7.1330 7.4932 7.4937 7.5469 7.6328 8.2010 8.2017 9.0057 10.2240 10.2253 10.4496 10.4500 12.9201 12.9219 13.3503 14.4722 15.9615 15.9629 18.3390 18.4298 19.1735 19.1749 19.3921 20.0104 20.3759 20.3764 20.5824 20.5837 20.9877 21.4873 21.4901 21.7029 24.2606 24.5063 24.5100 25.0862 25.0884 27.1433 27.1471 29.6517 30.2232 30.2242 30.2804 30.2851 30.6784 33.0689 35.7984 38.5944 38.5950 38.9902 40.4352 40.7342 40.7355 42.9793 42.9867 46.7015 46.7149 47.3514 47.7715 48.0027 48.2498 48.2574 49.3486 49.3513 50.3568 52.9947 53.4229 54.4633 54.4659 55.6721 55.6727 56.3017 56.3040 56.3401 56.8930 56.8936 58.5780 58.5981 60.4597 60.4669 61.6120 61.6147 62.7416 63.2503 63.2513 66.5403 66.5431 68.7821 69.8334 71.2436 71.2446 72.3780 72.7848 76.3353 76.3372 76.3998 76.4015 78.9029 80.5458 80.5634 82.7181 88.2200 88.2254 89.8521 94.7339 94.7387 97.4192 97.4285 98.3870 102.1569 102.4225 102.4290 105.6611 105.6660 107.6394 111.3663 113.6758 114.1970 114.2013 116.6221 116.6239 120.9222 121.2295 121.2306 128.7151 130.5553 130.5622 134.0844 159.4165 162.5580 162.6205 163.9119 163.9228 165.6696 165.6760 170.5967 171.7158 171.7192 174.3206 174.3267 175.7794 182.3285 183.8373 183.8399 184.3836 185.5566 187.4193 187.4285 188.3480 188.3634 193.6441 196.5513 196.5735 197.5732 201.1013 201.1104 206.1069 206.1202 210.2225 210.2511 217.6761 217.6910 220.5714 227.2807 227.2848 230.7481 230.7883 230.8233 233.9247 233.9516 233.9660 238.0385 241.4263 246.8035 246.8097 249.8278 251.7022 251.7108 252.2353 252.2387 262.3438 263.9727 263.9792 265.7601 268.6824 268.9175 277.4137 277.4285 280.8036 280.8194 285.5683 285.5791 290.8812 290.8994 296.2535 320.1228 320.1893 337.9033 356.8175 356.8360 730.4524 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.0862 -23.3099 -15.4150 -15.4115 0.7838 1.1850 1.1852 1.5299 3.2215 3.2223 3.5234 3.9156 5.0276 5.0277 5.7865 6.0799 6.0803 7.4972 7.4977 7.5438 7.6715 8.0796 8.2378 8.2385 9.3336 10.2453 10.2468 10.5840 10.5847 12.9765 12.9783 15.2390 15.4166 16.4667 16.4680 18.3098 18.6910 19.2644 19.2659 19.6139 20.1590 20.4940 20.4947 20.7296 20.7309 21.2795 21.6071 21.6099 21.7372 24.4596 24.5318 24.5355 25.8077 25.8098 27.2703 27.2742 29.6733 30.4099 30.4109 30.4781 30.4829 30.7021 34.3877 36.6846 38.7340 38.7345 38.9351 40.8658 40.8671 41.0304 42.9547 42.9621 46.8398 46.8532 47.5646 47.7620 48.2868 48.2945 48.5751 49.3614 49.3641 50.3875 53.0380 53.4321 54.6270 54.6297 55.7672 55.7679 56.4042 56.4924 56.4941 57.9248 57.9252 58.7833 59.5582 60.5478 60.5549 62.0442 62.0465 63.1219 63.5756 63.5764 66.8665 66.8692 69.3483 70.0249 71.4974 71.4983 73.1995 73.5057 76.5360 76.5377 76.7119 76.7135 78.9048 80.6557 80.6735 83.0456 88.2494 88.2546 90.1182 94.8304 94.8352 97.6955 97.7046 98.3906 102.4004 102.7252 102.7317 105.7537 105.7586 107.8538 111.4129 113.7627 114.3172 114.3214 117.2743 117.2763 121.1870 121.3058 121.3069 129.3049 130.6276 130.6343 134.1772 160.1524 162.9452 163.2278 164.2931 164.3040 166.2326 166.2390 171.8132 172.2894 172.2927 174.9619 174.9683 175.8857 182.7627 183.9057 183.9083 184.3953 186.2634 187.5584 187.5643 188.6403 188.6521 193.8231 196.7013 196.7237 197.7788 201.1978 201.2068 206.7066 206.7213 210.5909 210.6180 217.7938 217.8086 220.6771 227.3307 227.3348 230.7861 230.7960 230.8341 233.9977 234.0372 234.0513 238.0105 241.5419 246.7920 246.7981 249.9215 251.7486 251.7573 252.2836 252.2869 262.3488 263.9474 263.9538 265.8207 268.6236 268.9850 277.3548 277.3696 281.0190 281.0348 285.5868 285.8845 290.9371 290.9555 296.3357 320.1512 320.2177 337.9696 356.8548 356.8733 730.8279 DOWN -39.580309606 -0.217102052 -39.797411658 0.008044479 UHF -0.005649668 -0.0000000 0 1 2 3 C H H H -0.981552 0.327146 0.327322 0.327084 1.085972 -0.028653 -0.028662 -0.028657 0 1 2 3 C H H H 1.203694 -0.401330 -0.401184 -0.401180 0.482683 0.172455 0.172439 0.172422 0 1 2 3 C H H H 6.9816 0.6729 0.6727 0.6729 6.0000 1.0000 1.0000 1.0000 -0.9816 0.3271 0.3273 0.3271 3.7009 0.9619 0.9619 0.9620 2.5349 0.8913 0.8913 0.8914 1.1660 0.0706 0.0706 0.0706 0.8450 0.8448 0.8450 0 1 0 2 0 3 -39.803061326187 0.00039 -0.00029 0.00010 -0.00035 0.00018 -0.00017 -0.00051 0.00043 -0.00008 0.00021 0.00054 MDCI