Orca 5.0.4 RELEASE 1 2 22s7p4d3f2g 7s4p3d2f 6s5p4d3f2g 5s4p3d2f 0 1 2 3 4 C H H H H 1 2 2 2 2 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0401,.2667,-.1809;-.5162,.842,.4586;-.0436,-.8595,.6672;-.4803,-.2492,-.945; Method Hartree-Fock(GTOs) IntName CH4_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 264 ENuc 13.4485944047 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.918e-05 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.016 sec 6 1 1 1 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0401,.2667,-.1809;-.5162,.842,.4586;-.0436,-.8595,.6672;-.4803,-.2492,-.945; 0 1 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 0.00009 -0.00007 0.00002 0.00004 -0.00004 -0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00004 0 1 2 3 4 C H H H H 1.303654 -0.325925 -0.325892 -0.325914 -0.325923 0 1 2 3 4 C H H H H 6.9682 0.7580 0.7579 0.7579 0.7579 6.0000 1.0000 1.0000 1.0000 1.0000 -0.9682 0.2420 0.2421 0.2421 0.2421 3.7609 0.9583 0.9583 0.9583 0.9583 3.7609 0.9583 0.9583 0.9583 0.9583 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9402 0.9402 0.9402 0.9402 0 1 0 2 0 3 0 4 -0.0000000 0 1 2 3 4 C H H H H -0.968247 0.242047 0.242056 0.242066 0.242078 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0401,.2667,-.1809;-.5162,.842,.4586;-.0436,-.8595,.6672;-.4803,-.2492,-.945; -40.21620065 13.44859440 -53.66479505 -79.76268597 26.09789091 -80.38612311 40.16992247 2.00115206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.9265 -25.6525 -14.8296 -14.8291 -14.8289 0.7463 1.2291 1.2291 1.2291 2.8927 2.8928 2.8928 3.3565 5.0325 5.0326 5.0326 5.6321 5.6322 7.2944 7.3864 7.3864 7.3865 7.6269 7.6269 7.6269 7.9525 7.9526 7.9526 9.0499 10.6647 10.6648 10.6649 10.6835 10.6837 14.8863 14.8864 14.8866 15.0904 15.0905 16.5163 18.5733 18.5734 18.5735 19.4345 19.4345 19.4345 19.8861 19.8864 19.8864 20.3447 20.9495 20.9495 20.9498 21.7457 21.7457 21.7461 24.0177 24.0177 24.0180 24.0789 24.7973 24.7974 26.8047 26.8050 29.0583 29.0590 29.0590 30.2075 31.2069 31.2073 31.2076 33.4982 33.4983 33.4986 37.2308 37.2310 37.2310 40.7057 40.7059 40.7064 41.3267 42.3889 42.3891 42.3893 44.9004 44.9005 49.6341 49.6349 49.6352 50.2631 50.2632 50.2640 51.3335 51.7291 51.7294 51.9744 51.9757 51.9766 53.1531 54.4530 54.4533 54.4534 54.6310 54.6315 56.4701 56.4704 56.4709 57.0674 57.0682 57.0685 58.6201 59.1563 60.9808 60.9817 60.9820 62.3640 62.3640 62.3643 65.4989 65.4991 65.4995 72.1380 72.1380 72.1392 73.1448 73.1450 75.9731 75.9732 75.9734 76.1502 76.1503 76.1505 76.1790 81.1359 81.1364 81.8872 81.8872 81.8876 85.5866 85.5868 85.5876 86.8764 91.5153 91.5156 100.1512 100.1527 100.1533 100.2595 100.2599 100.2599 105.0562 105.6199 105.6206 105.6210 108.8472 108.8477 108.8478 112.0303 112.0308 112.0316 113.4741 115.9277 115.9281 116.9658 116.9664 116.9664 117.1857 117.1865 128.3762 128.3767 128.3785 134.0169 134.0169 134.0194 140.0657 165.8551 165.8563 167.4167 167.4174 167.4182 169.5800 169.5802 169.5804 176.5807 183.0011 185.0045 185.0047 185.0054 186.8720 186.8724 186.8724 187.5830 187.5877 187.5882 189.9980 189.9986 190.0008 195.9416 195.9419 195.9423 200.5056 204.5174 206.3886 206.3891 206.3906 211.4262 211.4266 213.5989 213.6013 213.6052 214.0835 214.0855 214.0860 219.5924 219.5930 230.8480 230.8481 230.8482 231.3737 232.8874 232.8914 235.0214 235.0216 235.0233 247.5612 247.5620 247.5630 250.0589 250.0592 250.0596 252.3392 252.3398 252.3403 256.4067 256.4085 256.4091 261.0877 261.0893 264.2697 270.6772 270.6794 273.2781 273.2789 273.2795 278.9099 278.9102 278.9107 279.7984 279.7985 287.8528 287.8541 287.8559 297.0323 298.1977 298.1980 298.2000 312.7384 312.7400 312.7418 358.2460 358.2497 358.2512 375.8453 806.1535 -40.216200647 -0.258997957 -40.475198604 0.007702707 -0.007298998 -0.266296955 -40.475198604 -40.482497601 -0.0000000 0 1 2 3 4 C H H H H -0.981005 0.245237 0.245246 0.245255 0.245266 0 1 2 3 4 C H H H H 1.279657 -0.319925 -0.319893 -0.319915 -0.319924 0 1 2 3 4 C H H H H 6.9810 0.7548 0.7548 0.7547 0.7547 6.0000 1.0000 1.0000 1.0000 1.0000 -0.9810 0.2452 0.2452 0.2453 0.2453 3.8635 0.9790 0.9790 0.9790 0.9790 3.5175 0.9082 0.9083 0.9083 0.9083 0.3460 0.0707 0.0707 0.0707 0.0707 0.8794 0.8794 0.8794 0.8794 0 1 0 2 0 3 0 4 -40.482497601483 0.00009 -0.00007 0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00005 MDCI