Orca 5.0.4 RELEASE 1 2 19s6p3d2f 6s3p2d 5s4p3d2f 4s3p2d 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 115 ENuc 9.6970784424 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 1.012e-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 Method Hartree-Fock(GTOs) IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 218 ENuc 9.6970784424 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 1 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 2.817e-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 0.011 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 DLPNO-CCSD(T) Extrapolate(3/4,aug-cc) def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0 1 2 3 C H H H 0.870493 -0.290210 -0.290171 -0.290112 0.590400 0.136528 0.136554 0.136518 0 1 2 3 C H H H 7.3152 0.5617 0.5614 0.5617 6.0000 1.0000 1.0000 1.0000 -1.3152 0.4383 0.4386 0.4383 3.2666 0.8690 0.8687 0.8689 2.3563 0.8634 0.8630 0.8633 0.9104 0.0056 0.0056 0.0056 0.7856 0.7852 0.7855 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -1.315178 0.438282 0.438551 0.438345 1.136800 -0.045594 -0.045580 -0.045626 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 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 -305.7007 -25.8132 -15.8294 -15.8240 -10.4546 0.8339 1.3072 1.3077 2.5442 3.5648 3.5660 3.8461 5.9864 5.9868 6.4219 7.3127 7.3140 8.9552 9.1678 9.1687 9.3295 10.0599 10.7916 10.8823 10.8845 11.3084 11.3102 12.5616 12.5638 16.7941 17.4386 19.8893 19.8964 22.8307 22.8309 22.8363 22.8370 23.3155 24.2938 25.9682 27.1607 27.1615 27.2011 27.4085 27.4102 29.0733 29.0794 29.5297 30.2408 30.7927 30.7948 31.1815 31.1890 35.5780 38.7367 38.7391 42.8526 43.6734 43.6902 43.6911 43.9753 44.4797 44.4872 46.9894 52.7515 52.7570 55.7223 56.0923 56.0984 59.2740 59.2803 61.0422 79.9358 80.7063 80.7072 86.8355 87.7259 87.7293 96.2199 97.7576 97.7648 97.8667 97.8676 99.5962 99.6014 100.0020 100.5885 106.1077 106.3935 108.7245 108.7270 114.9257 114.9275 118.9203 119.0508 119.0673 126.1251 130.4196 130.4218 132.0982 132.1028 136.0970 137.3432 144.0539 144.0928 146.2112 146.2258 147.8994 147.9026 152.0311 173.3687 175.9541 175.9763 182.2195 453.0767 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 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 -305.0822 -23.3565 -15.4457 -15.4401 0.8711 1.3142 1.3147 1.6764 3.5820 3.5832 3.9953 4.4751 6.0360 6.0364 6.8875 7.5831 7.5845 9.1838 9.1847 9.3228 9.9639 10.2816 11.0671 11.0695 11.1256 11.3846 11.3863 12.6922 12.6942 18.2960 18.9376 19.9500 19.9572 23.0315 23.0327 23.2744 23.3911 23.3914 24.7570 26.3078 27.3969 27.3977 27.4437 27.6686 27.6713 29.0889 29.0951 29.5988 30.5855 30.8684 30.8708 31.9706 31.9773 36.0032 39.0028 39.0050 42.8691 43.6881 43.9356 43.9360 44.8161 44.8238 45.2074 48.1803 52.8993 52.9048 55.7113 56.5095 56.5158 59.3682 59.3748 61.6088 80.9964 80.9974 81.6882 87.2308 88.9063 88.9098 97.1592 98.2379 98.2439 98.5001 98.5011 99.8990 99.9037 100.0908 101.3102 106.4478 106.6639 108.8374 108.8399 115.1757 115.1774 119.0800 119.3334 119.3497 126.2483 130.4674 130.4696 132.0768 132.0816 136.0007 137.6290 144.0924 144.1320 146.7066 146.7210 147.9945 147.9974 152.2498 173.5407 176.0625 176.0849 182.3216 453.5359 DOWN 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; -39.57802190 9.69707844 -49.27510035 -71.61490935 22.33980900 -79.11104858 39.53302668 2.00113817 0.761692 0.5 0.750000 0.011692 QR-MO GENERATION Dim = 115 Mult = 2 NEl = 9 N(DOMO) = 4 N(SOMO) = 1 N(VMO) = 110 DLPNO BASED -0.005087522 -0.208208917 -39.776578383 -39.781665904 0.761737 0.5 0.750000 0.011737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.6730 -25.8091 -15.8315 -15.8262 -10.4624 0.7515 1.1790 1.1794 2.1512 3.2068 3.2080 3.4017 4.9959 4.9959 5.4720 5.8970 5.8975 7.1324 7.4944 7.4951 7.5516 7.6344 8.2010 8.2020 9.0197 10.2162 10.2183 10.4649 10.4654 12.9417 12.9443 13.3690 14.5002 15.9483 15.9503 18.3535 18.4360 19.1878 19.1899 19.4079 20.0077 20.3755 20.3761 20.5862 20.5879 21.0140 21.5044 21.5082 21.6973 24.2554 24.5252 24.5306 25.1161 25.1192 27.1509 27.1568 29.6610 30.2247 30.2262 30.2879 30.2946 30.7148 33.0968 35.8337 38.5685 38.5695 38.9891 40.5142 40.7929 40.7949 43.0001 43.0111 46.7349 46.7551 47.3400 47.7489 48.0182 48.2606 48.2718 49.3935 49.3979 50.2985 52.9781 53.5142 54.3894 54.3939 55.6247 55.6253 56.3253 56.3287 56.3976 57.0010 57.0014 58.6317 58.6642 60.5068 60.5188 61.5869 61.5904 62.8112 63.2123 63.2145 66.6437 66.6475 68.7529 70.0005 71.3519 71.3533 72.3920 72.9424 76.3820 76.3844 76.3892 76.3910 78.8712 80.5821 80.6085 82.8180 88.3953 88.4036 90.0151 94.8328 94.8404 97.6181 97.6299 98.6133 102.2589 102.6560 102.6640 105.6753 105.6830 107.8125 111.3393 113.7804 114.3009 114.3084 116.7851 116.7878 120.9337 121.4371 121.4381 128.9167 130.6299 130.6413 134.1127 159.3825 162.4960 162.8595 163.8069 163.8216 165.5850 165.5941 170.6375 171.7937 171.7992 174.3038 174.3126 176.1196 182.5916 183.8786 183.8824 184.4654 185.8562 187.5246 187.5326 188.3705 188.3878 193.7726 197.0366 197.0714 197.9325 201.1945 201.2096 206.5543 206.5750 210.4920 210.5343 217.7182 217.7431 220.8055 227.3755 227.3808 230.9340 230.9752 231.3594 234.0825 234.4213 234.4410 238.1608 241.8415 246.9927 246.9993 250.1547 252.0136 252.0228 252.3027 252.3080 262.7412 264.1962 264.2054 266.1719 268.9350 269.1263 277.5449 277.5637 281.5897 281.5997 286.3104 286.4824 291.0970 291.1238 297.2726 321.1360 321.2390 337.8849 357.9245 357.9517 732.1621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -23.3538 -15.4505 -15.4449 0.7839 1.1844 1.1848 1.5295 3.2215 3.2227 3.5240 3.9130 5.0303 5.0305 5.7958 6.0791 6.0796 7.4986 7.4994 7.5486 7.6730 8.0828 8.2373 8.2383 9.3433 10.2376 10.2400 10.5974 10.5983 12.9986 13.0012 15.2535 15.4532 16.4562 16.4582 18.3250 18.6945 19.2773 19.2794 19.6275 20.1574 20.4927 20.4935 20.7327 20.7345 21.3134 21.6259 21.6296 21.7316 24.4539 24.5510 24.5562 25.8364 25.8393 27.2772 27.2831 29.6829 30.4115 30.4130 30.4879 30.4947 30.7385 34.4159 36.7117 38.7113 38.7122 38.9346 40.9243 40.9264 41.1180 42.9774 42.9885 46.8732 46.8934 47.5704 47.7408 48.2962 48.3074 48.5732 49.4064 49.4108 50.3303 53.0226 53.5241 54.5532 54.5578 55.7216 55.7223 56.4615 56.5139 56.5169 58.0367 58.0373 58.8424 59.6200 60.6014 60.6132 62.0108 62.0136 63.1911 63.5343 63.5360 66.9708 66.9746 69.3181 70.1925 71.6024 71.6036 73.3543 73.5120 76.5907 76.5923 76.6951 76.6975 78.8726 80.6943 80.7209 83.1480 88.4264 88.4342 90.2801 94.9311 94.9388 97.8922 97.9038 98.6185 102.5073 102.9588 102.9669 105.7703 105.7780 108.0275 111.3861 113.8678 114.4210 114.4284 117.4359 117.4388 121.2006 121.5125 121.5137 129.5096 130.7034 130.7145 134.2054 160.1090 163.1637 163.1842 164.1855 164.2002 166.1457 166.1547 171.8588 172.3696 172.3751 174.9469 174.9562 176.2243 183.0201 183.9496 183.9533 184.4786 186.5609 187.6148 187.6172 188.7084 188.7196 193.9526 197.1886 197.2237 198.1414 201.2896 201.3045 207.1734 207.1957 210.8360 210.8766 217.8389 217.8636 220.9080 227.4270 227.4323 230.9384 230.9793 231.4096 234.1559 234.5069 234.5262 238.1333 241.9544 246.9833 246.9898 250.2479 252.0619 252.0712 252.3513 252.3566 262.7500 264.1711 264.1803 266.2340 268.8762 269.1950 277.4875 277.5065 281.8059 281.8160 286.3269 286.7933 291.1523 291.1793 297.3554 321.1642 321.2673 337.9527 357.9618 357.9891 732.5355 DOWN 0.0000000 1.0000000 0 1 2 3 C H H H -1.015479 0.338273 0.338745 0.338460 1.178230 -0.059405 -0.059408 -0.059417 0 1 2 3 C H H H 1.228392 -0.409520 -0.409464 -0.409408 0.486560 0.171143 0.171165 0.171132 0 1 2 3 C H H H 7.0155 0.6617 0.6613 0.6615 6.0000 1.0000 1.0000 1.0000 -1.0155 0.3383 0.3387 0.3385 3.5593 0.9391 0.9389 0.9390 2.6587 0.9315 0.9313 0.9315 0.9006 0.0076 0.0076 0.0076 0.8864 0.8860 0.8863 0 1 0 2 0 3 DLPNO BASED -0.005538840 -0.227141594 -39.797457625 -39.802996465 aug-cc-pVTZ aug-cc-pVQZ -39.573456988 -39.575854871 3/4 -39.576499776 MDCI MDCI aug-cc-pVTZ aug-cc-pVQZ -0.208208917 -0.227141594 3/4 -0.240619568 -39.817119344771 0.00109 -0.00085 0.00023 -0.00106 0.00057 -0.00049 -0.00070 0.00055 -0.00015 0.00056 0.00142