Orca 5.0.4 RELEASE 1 2 22s7p4d3f2g 7s4p3d2f 6s5p4d3f2g 5s4p3d2f 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0213,-.0154,.055;1.0475,-.001,.0036;-.7931,.1847,-.6588; Method Hartree-Fock(GTOs) IntName CH2_T_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 172 ENuc 6.2033923354 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 4.089e-05 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.006 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0213,-.0154,.055;1.0475,-.001,.0036;-.7931,.1847,-.6588; 0 3 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 0.23864 -0.15899 0.07964 0.17235 -0.11482 0.05753 -0.61464 0.40947 -0.20517 0.22748 0.57821 0 1 2 C H H 1.090845 -0.545387 -0.545458 1.183667 0.408148 0.408185 0 1 2 C H H 6.7166 0.6417 0.6417 6.0000 1.0000 1.0000 -0.7166 0.3583 0.3583 3.5995 0.8945 0.8944 1.7005 0.8815 0.8815 1.8989 0.0130 0.0130 0.8503 0.8503 0 1 0 2 0.0000000 2.0000000 0 1 2 C H H -0.716577 0.358269 0.358307 2.162459 -0.081231 -0.081228 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0213,-.0154,.055;1.0475,-.001,.0036;-.7931,.1847,-.6588; -38.94041120 6.20339234 -45.14380354 -64.00088943 18.85708589 -77.87488449 38.93447329 2.00015251 2.016022 1.0 2.000000 0.016022 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 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 -306.5052 -25.8928 -16.8987 -12.3185 -11.1435 0.7483 1.1073 2.0070 2.1701 3.3739 3.4149 4.9157 4.9579 5.8342 6.1355 6.1626 7.0639 7.2641 7.4374 8.0992 8.4108 8.4730 9.1499 10.1755 12.3450 12.5995 13.3472 15.4601 16.0494 17.2836 17.3636 18.6064 19.1199 19.1761 19.1858 20.0055 20.6431 20.6851 20.9831 21.0196 21.3846 21.6377 23.5726 24.5033 24.5776 25.1979 25.8768 27.8142 28.8674 28.9878 30.8796 31.1495 33.3234 38.3058 39.1016 39.8975 40.2968 41.2534 45.5979 45.7913 46.1863 46.4142 46.5759 47.9736 48.0304 49.2605 51.7906 52.3177 52.9116 53.1931 53.6114 55.2764 55.5663 55.9098 58.2555 58.4386 59.1437 59.8945 61.4014 61.8482 62.2239 62.4447 62.7881 63.9511 65.3750 66.5198 66.7009 67.6202 67.7006 69.8159 70.6664 71.1427 75.6611 75.8050 76.5438 78.3004 82.5199 90.1731 90.4652 94.7902 96.0650 96.5201 96.9477 99.9169 103.5306 105.4400 105.5736 108.9947 113.7714 115.0499 115.8440 117.3684 117.3692 125.2413 131.8102 159.0027 160.7397 160.9497 161.0821 162.2670 162.3076 163.5697 164.6395 166.6499 167.2928 173.5939 173.8222 174.0795 174.1063 175.2454 176.0634 181.4572 181.7887 186.0234 186.0926 186.9190 188.2944 192.6287 195.4711 196.2997 202.2728 207.3460 207.6014 208.3361 215.5140 218.3962 223.6054 224.3432 228.1563 229.3159 230.5904 230.8425 233.0931 244.3388 249.7914 250.2556 251.7741 253.0004 254.5424 259.6770 262.4536 264.4240 271.0908 284.2433 285.9563 287.4336 288.1960 300.9686 305.3847 331.0257 363.0285 702.2333 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 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 -305.2194 -21.2499 -16.0700 0.7980 1.1169 1.4340 1.6179 3.4136 3.5562 3.6984 4.2675 5.0966 5.1219 6.0091 6.5296 6.5324 7.4646 7.8353 8.1055 8.1745 8.5356 9.1088 9.6385 10.5821 13.0398 13.9025 14.8781 16.5718 16.7835 18.2141 18.2649 18.7232 19.3625 19.3663 19.3860 20.7505 20.8048 21.1013 21.3244 21.7924 22.0883 22.2716 24.3168 25.1918 25.3539 25.4794 26.2579 28.5106 29.0236 29.6010 31.3927 32.2280 34.8006 38.5096 39.6588 40.1097 40.9053 41.8671 45.8531 45.9711 46.7122 46.7326 47.4473 48.0978 48.1250 50.0422 52.0587 52.5407 52.9825 53.5414 54.4687 55.4039 56.0941 56.4741 59.4790 60.1743 60.8097 60.9633 62.3028 63.1866 63.3156 63.4067 64.1539 65.2180 65.7872 67.1821 67.2259 68.3181 68.4162 70.6413 71.2833 71.7146 76.1603 76.3428 77.0175 78.8534 83.2260 90.3611 90.8912 95.1378 96.5382 96.9680 97.2157 100.2817 103.7292 105.9880 105.9976 109.3620 114.0629 115.6706 116.6362 118.0114 118.0515 125.8933 132.1286 160.0254 161.3853 161.7273 161.8437 163.3981 163.4989 164.6665 165.3893 167.5763 168.5344 174.5133 174.6997 175.3404 175.6187 176.9853 177.7038 182.5131 182.5522 186.4543 186.4548 187.5408 188.6819 193.2328 196.4228 197.0288 203.4626 207.6991 208.1590 209.4298 215.7938 218.6827 223.6920 224.4643 228.4371 229.4226 230.7789 230.9248 233.2680 244.3919 249.9416 250.3589 251.8973 253.0876 254.6075 259.8229 262.5661 264.4796 271.1700 284.5951 286.3512 287.7467 288.3790 301.1105 305.6326 331.2631 363.1739 702.9781 DOWN -38.940410996 -0.172168259 -39.112579255 0.010059474 UHF -0.004123556 0.0000000 0 1 2 C H H -0.699929 0.349948 0.349982 2.074294 -0.037145 -0.037149 0 1 2 C H H 1.080753 -0.540341 -0.540411 1.174113 0.412926 0.412961 0 1 2 C H H 6.6999 0.6501 0.6500 6.0000 1.0000 1.0000 -0.6999 0.3499 0.3500 3.6962 0.9141 0.9141 1.6227 0.8417 0.8417 2.0736 0.0724 0.0724 0.8113 0.8113 0 1 0 2 -39.116702811473 0.23864 -0.15577 0.08286 0.17235 -0.11249 0.05986 -0.61464 0.40117 -0.21346 0.23668 0.60158 MDCI