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:-.0214,-.0155,.0552;1.0557,-.0014,.005;-.8002,.1859,-.6629; Method Hartree-Fock(GTOs) IntName CH2_T_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 172 ENuc 6.1558132195 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 4.210e-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:-.0214,-.0155,.0552;1.0557,-.0014,.005;-.8002,.1859,-.6629; 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 0.23964 -0.16012 0.07952 0.17308 -0.11565 0.05744 -0.61727 0.41242 -0.20484 0.22712 0.57729 0 1 2 C H H 1.079960 -0.539963 -0.539997 1.190045 0.404969 0.404987 0 1 2 C H H 6.7088 0.6456 0.6456 6.0000 1.0000 1.0000 -0.7088 0.3544 0.3544 3.6045 0.8974 0.8974 1.7067 0.8845 0.8845 1.8978 0.0130 0.0130 0.8534 0.8534 0 1 0 2 -0.0000000 2.0000000 0 1 2 C H H -0.708783 0.354382 0.354401 2.162490 -0.081246 -0.081244 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0155,.0552;1.0557,-.0014,.005;-.8002,.1859,-.6629; -38.94027948 6.15581322 -45.09609270 -63.91388518 18.81779248 -77.84998573 38.90970625 2.00078575 2.016348 1.0 2.000000 0.016348 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 -306.5533 -25.8268 -16.8188 -12.3022 -11.1448 0.7481 1.1073 2.0111 2.1732 3.3755 3.4127 4.8881 4.9505 5.8305 6.1390 6.1679 7.0704 7.2674 7.4289 8.1030 8.4190 8.4752 9.1138 10.1515 12.2888 12.5659 13.3353 15.4353 16.0633 17.3210 17.4069 18.5641 19.1073 19.1726 19.1821 19.9694 20.6421 20.6806 20.9740 21.0240 21.3263 21.6382 23.5171 24.4993 24.5740 25.2051 25.8823 27.7848 28.8703 28.9754 30.8776 31.0823 33.2627 38.3804 38.9685 39.9231 40.2474 41.0945 45.6296 45.7403 46.2010 46.4399 46.6002 47.8902 47.9810 49.3054 51.7811 52.3460 53.0007 53.2863 53.5473 55.2540 55.5093 55.8694 58.1695 58.2810 59.1704 59.9672 61.3065 61.7800 62.1756 62.4849 62.6871 63.9011 65.1174 66.4759 66.5384 67.5713 67.6462 69.7520 70.4855 71.0379 75.4398 75.6491 76.5804 78.2525 82.4934 90.0052 90.0912 94.3664 95.8377 96.2058 96.7377 99.5389 103.4232 105.2888 105.4064 108.8402 113.5799 114.7948 115.5128 117.0430 117.3389 125.0244 131.6208 159.0223 160.9128 161.1886 161.2175 162.2448 162.2953 163.7436 164.3823 166.7308 167.2774 173.7066 173.7268 173.9092 173.9980 175.2585 176.0092 180.9557 181.4246 185.8147 185.8978 186.5426 187.9247 192.0077 194.6569 195.4076 201.7839 207.0207 207.1147 207.6724 214.8522 217.9835 222.9899 224.3403 227.3295 229.0716 230.4072 230.4520 233.0709 243.8983 249.1979 249.5740 251.5021 252.8056 253.9111 259.1055 262.2728 263.8081 270.8700 282.7922 284.0937 286.1320 286.6529 299.8787 304.6175 330.5282 360.7519 699.3119 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 -305.2640 -21.1652 -15.9939 0.7984 1.1173 1.4339 1.6190 3.4153 3.5650 3.6926 4.2739 5.0705 5.1177 6.0049 6.5373 6.5390 7.4555 7.8325 8.0959 8.1790 8.5388 9.1163 9.6135 10.5667 12.9775 13.8872 14.8573 16.5805 16.7731 18.2551 18.2896 18.6854 19.3531 19.3548 19.3863 20.6958 20.8052 21.0920 21.3235 21.8031 22.0161 22.2763 24.2697 25.1967 25.3626 25.4873 26.2557 28.4700 29.0277 29.5674 31.3947 32.1645 34.7412 38.5771 39.5168 40.1358 40.8528 41.6987 45.8812 45.9170 46.7148 46.7205 47.5056 48.0135 48.0778 50.0929 52.0861 52.5656 53.0667 53.6322 54.3747 55.3846 56.0302 56.4353 59.3434 60.0937 60.8731 60.9497 62.1831 63.2172 63.2664 63.3587 64.0810 65.1942 65.5259 67.0722 67.1450 68.2753 68.3647 70.5787 71.1013 71.6056 75.9355 76.1896 77.0552 78.8141 83.1997 90.1788 90.5202 94.7205 96.3040 96.6572 97.0055 99.8879 103.6202 105.8182 105.8324 109.2066 113.8786 115.4043 116.3006 117.6775 118.0185 125.6701 131.9369 160.0546 161.5600 161.8800 162.0478 163.3735 163.4865 164.8897 165.1199 167.6500 168.5099 174.6140 174.6190 175.2120 175.3807 177.0327 177.6963 182.0435 182.1690 186.2438 186.2556 187.1753 188.3073 192.6125 195.6048 196.1231 202.9874 207.3815 207.6814 208.7568 215.1385 218.2730 223.0743 224.4734 227.6099 229.1771 230.5620 230.5863 233.2109 243.9473 249.3435 249.6749 251.6184 252.8895 253.9683 259.2517 262.3805 263.8578 270.9560 283.1441 284.4853 286.4391 286.8290 300.0205 304.8720 330.7580 360.8954 700.0621 DOWN -38.940279246 -0.172289175 -39.112568420 0.010191698 UHF -0.004155793 -0.0000000 0 1 2 C H H -0.692457 0.346220 0.346237 2.072724 -0.036361 -0.036363 0 1 2 C H H 1.069789 -0.534878 -0.534911 1.179959 0.410012 0.410029 0 1 2 C H H 6.6925 0.6538 0.6538 6.0000 1.0000 1.0000 -0.6925 0.3462 0.3462 3.7003 0.9172 0.9172 1.6272 0.8439 0.8439 2.0731 0.0733 0.0733 0.8136 0.8136 0 1 0 2 -39.116724213191 0.23964 -0.15673 0.08291 0.17308 -0.11320 0.05989 -0.61727 0.40370 -0.21357 0.23680 0.60189 MDCI