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:-.0001,.0003,.0001;1.0235,.348,.0921;-.5111,-.4178,.8612;-.5108,.0659,-.9549; Method Hartree-Fock(GTOs) IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 218 ENuc 9.6239775520 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 2.898e-05 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.009 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0003,.0001;1.0235,.348,.0921;-.5111,-.4178,.8612;-.5108,.0659,-.9549; 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 16 0.00151 -0.00097 0.00054 -0.00369 0.00230 -0.00139 -0.00146 0.00103 -0.00043 0.00155 0.00395 0 1 2 3 C H H H 1.216058 -0.405412 -0.405221 -0.405425 0.490601 0.169811 0.169780 0.169808 0 1 2 3 C H H H 7.0074 0.6642 0.6641 0.6643 6.0000 1.0000 1.0000 1.0000 -1.0074 0.3358 0.3359 0.3357 3.5644 0.9404 0.9404 0.9405 2.6614 0.9327 0.9327 0.9327 0.9029 0.0078 0.0078 0.0078 0.8872 0.8870 0.8872 0 1 0 2 0 3 -0.0000000 1.0000000 0 1 2 3 C H H H -1.007374 0.335772 0.335914 0.335688 1.183076 -0.061019 -0.061040 -0.061018 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0003,.0001;1.0235,.348,.0921;-.5111,-.4178,.8612;-.5108,.0659,-.9549; -39.58009784 9.62397755 -49.20407540 -71.48528611 22.28121071 -79.09289680 39.51279895 2.00170322 0.762096 0.5 0.750000 0.012096 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 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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 -305.7511 -25.7316 -15.7578 -15.7546 -10.4692 0.7509 1.1799 1.1802 2.1543 3.2067 3.2076 3.3981 4.9891 4.9892 5.4532 5.8988 5.8992 7.1337 7.4918 7.4924 7.5421 7.6312 8.2008 8.2016 8.9910 10.2309 10.2323 10.4338 10.4343 12.8982 12.9003 13.3312 14.4437 15.9748 15.9764 18.3243 18.4236 19.1576 19.1593 19.3759 20.0132 20.3762 20.3769 20.5775 20.5790 20.9614 21.4698 21.4733 21.7087 24.2660 24.4841 24.4887 25.0546 25.0574 27.1342 27.1387 29.6433 30.2181 30.2195 30.2750 30.2804 30.6415 33.0400 35.7630 38.6209 38.6211 38.9912 40.3555 40.6734 40.6737 42.9564 42.9653 46.6619 46.6776 47.3614 47.7930 47.9892 48.2362 48.2455 49.3012 49.3040 50.4185 53.0108 53.3295 54.5386 54.5402 55.7183 55.7189 56.2731 56.2757 56.2843 56.7871 56.7882 58.4881 58.5665 60.4055 60.4129 61.6358 61.6393 62.6710 63.2918 63.2922 66.4350 66.4385 68.8118 69.6615 71.1324 71.1327 72.3602 72.6254 76.2790 76.2816 76.4174 76.4195 78.9322 80.5037 80.5247 82.6171 88.0373 88.0435 89.6852 94.6301 94.6351 97.2110 97.2233 98.1563 102.0507 102.1804 102.1893 105.6464 105.6518 107.4599 111.3893 113.5719 114.0833 114.0861 116.4543 116.4552 120.9100 121.0123 121.0138 128.5040 130.4783 130.4836 134.0576 159.4582 162.3828 162.6214 164.0062 164.0200 165.7547 165.7627 170.5531 171.6402 171.6420 174.3399 174.3473 175.4337 182.0622 183.7944 183.7976 184.3067 185.2515 187.2612 187.2733 188.3520 188.3714 193.5188 196.0462 196.0708 197.2088 201.0219 201.0299 205.6378 205.6526 209.9417 209.9757 217.6370 217.6513 220.3272 227.1798 227.1852 230.1423 230.5481 230.5876 233.5309 233.5478 233.7600 237.9048 240.9850 246.6020 246.6106 249.4860 251.3835 251.3950 252.1752 252.1787 261.9469 263.7335 263.7408 265.3357 268.4189 268.7023 277.2860 277.3055 280.0007 280.0208 284.6409 284.8396 290.6522 290.6735 295.2214 319.0764 319.1517 337.8917 355.6847 355.6902 728.6930 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.1234 -23.2648 -15.3796 -15.3762 0.7837 1.1855 1.1858 1.5303 3.2212 3.2222 3.5228 3.9183 5.0246 5.0248 5.7768 6.0806 6.0811 7.4956 7.4961 7.5388 7.6700 8.0763 8.2381 8.2389 9.3232 10.2521 10.2538 10.5699 10.5708 12.9540 12.9561 15.2240 15.3792 16.4771 16.4787 18.2944 18.6875 19.2501 19.2518 19.6000 20.1607 20.4952 20.4962 20.7254 20.7270 21.2456 21.5880 21.5915 21.7428 24.4657 24.5099 24.5144 25.7766 25.7793 27.2619 27.2665 29.6646 30.4054 30.4067 30.4698 30.4755 30.6653 34.3586 36.6574 38.7572 38.7574 38.9355 40.8048 40.8052 40.9418 42.9298 42.9387 46.8003 46.8159 47.5554 47.7841 48.2745 48.2840 48.5793 49.3139 49.3167 50.4480 53.0531 53.3380 54.7025 54.7040 55.8133 55.8142 56.3476 56.4677 56.4693 57.8115 57.8118 58.7219 59.4971 60.4878 60.4951 62.0765 62.0795 63.0516 63.6200 63.6201 66.7602 66.7636 69.3794 69.8525 71.3896 71.3898 73.0383 73.5000 76.4790 76.4815 76.7287 76.7308 78.9346 80.6113 80.6326 82.9419 88.0651 88.0710 89.9524 94.7248 94.7298 97.4896 97.5016 98.1584 102.2892 102.4827 102.4916 105.7366 105.7422 107.6737 111.4358 113.6583 114.2036 114.2063 117.1080 117.1088 121.0895 121.0909 121.1726 129.0905 130.5494 130.5545 134.1505 160.2039 162.7077 163.2932 164.3900 164.4038 166.3202 166.3282 171.7640 172.2113 172.2130 174.9793 174.9871 175.5417 182.5026 183.8604 183.8635 184.3168 185.9602 187.4493 187.4594 188.6000 188.6169 193.6973 196.1945 196.2191 197.4110 201.1198 201.1276 206.2193 206.2362 210.3334 210.3653 217.7516 217.7657 220.4362 227.2283 227.2337 230.1913 230.5533 230.5929 233.6140 233.6306 233.8326 237.8765 241.1030 246.5884 246.5969 249.5803 251.4279 251.4394 252.2230 252.2265 261.9480 263.7078 263.7151 265.3947 268.3602 268.7685 277.2256 277.2453 280.2150 280.2354 284.8330 284.9677 290.7086 290.7302 295.3028 319.1049 319.1802 337.9566 355.7220 355.7275 729.0706 DOWN -39.580096866 -0.217177351 -39.797274218 0.008126916 UHF -0.005673409 -0.0000000 0 1 2 3 C H H H -0.977286 0.325746 0.325869 0.325672 1.086854 -0.028949 -0.028958 -0.028947 0 1 2 3 C H H H 1.197317 -0.399164 -0.398977 -0.399176 0.484448 0.171861 0.171833 0.171858 0 1 2 3 C H H H 6.9773 0.6743 0.6741 0.6743 6.0000 1.0000 1.0000 1.0000 -0.9773 0.3257 0.3259 0.3257 3.7034 0.9629 0.9629 0.9629 2.5356 0.8918 0.8918 0.8918 1.1677 0.0711 0.0711 0.0711 0.8452 0.8451 0.8453 0 1 0 2 0 3 -39.802947626956 0.00151 -0.00099 0.00052 -0.00369 0.00234 -0.00136 -0.00146 0.00104 -0.00042 0.00151 0.00384 MDCI