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:;1.0379,.2662,-.1805;-.5151,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; Method Hartree-Fock(GTOs) IntName CH4_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 264 ENuc 13.4772453449 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 1.912e-05 Time for diagonalization 0.009 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:;1.0379,.2662,-.1805;-.5152,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; 0 1 SP CCSD(T) aug-cc-pVQZ aug-cc-pVQZ/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -0.00015 0.00015 -0.00000 0.00003 -0.00004 -0.00001 -0.00043 0.00041 -0.00002 0.00003 0.00007 0 1 2 3 4 C H H H H 1.307510 -0.326886 -0.326859 -0.326945 -0.326821 0 1 2 3 4 C H H H H 6.9695 0.7576 0.7576 0.7575 0.7577 6.0000 1.0000 1.0000 1.0000 1.0000 -0.9695 0.2424 0.2424 0.2425 0.2423 3.7604 0.9583 0.9583 0.9583 0.9582 3.7604 0.9583 0.9583 0.9583 0.9582 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9401 0.9401 0.9401 0.9401 0 1 0 2 0 3 0 4 -0.0000000 0 1 2 3 4 C H H H H -0.969489 0.242388 0.242384 0.242451 0.242265 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0379,.2662,-.1805;-.5151,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; -40.21627728 13.47724534 -53.69352262 -79.81698237 26.12345975 -80.39950474 40.18322746 2.00082248 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 -304.8947 -25.6787 -14.8469 -14.8456 -14.8438 0.7466 1.2287 1.2288 1.2288 2.8929 2.8932 2.8933 3.3575 5.0343 5.0343 5.0344 5.6343 5.6345 7.2989 7.3872 7.3875 7.3878 7.6295 7.6296 7.6296 7.9524 7.9526 7.9528 9.0538 10.6763 10.6766 10.6769 10.6819 10.6826 14.8947 14.8952 14.8953 15.0779 15.0782 16.5388 18.5821 18.5826 18.5827 19.4430 19.4431 19.4434 19.8884 19.8888 19.8894 20.3541 20.9602 20.9611 20.9618 21.7431 21.7441 21.7443 24.0265 24.0266 24.0275 24.0769 24.8045 24.8047 26.8292 26.8302 29.0593 29.0600 29.0616 30.2342 31.2138 31.2151 31.2159 33.5073 33.5082 33.5084 37.2417 37.2418 37.2421 40.7439 40.7458 40.7472 41.3491 42.4058 42.4068 42.4074 44.8988 44.8991 49.6627 49.6641 49.6662 50.2668 50.2686 50.2696 51.3409 51.7302 51.7312 51.9886 51.9915 51.9956 53.1828 54.4302 54.4317 54.4322 54.6926 54.6939 56.4045 56.4071 56.4087 57.1027 57.1043 57.1056 58.6665 59.1562 60.9936 60.9968 60.9979 62.3732 62.3741 62.3744 65.5606 65.5614 65.5635 72.1622 72.1630 72.1668 73.2539 73.2544 76.0395 76.0403 76.0405 76.1805 76.1818 76.1827 76.2505 81.0975 81.0987 81.9162 81.9169 81.9175 85.7097 85.7125 85.7148 86.9282 91.5813 91.5821 100.2926 100.2942 100.2980 100.3187 100.3203 100.3204 105.1465 105.6878 105.6894 105.6915 108.9804 108.9825 108.9831 112.0420 112.0436 112.0465 113.5505 115.9497 115.9508 117.0239 117.0257 117.0264 117.2130 117.2154 128.5407 128.5457 128.5472 134.0603 134.0623 134.0708 140.1969 166.0027 166.0060 167.1806 167.1852 167.1878 169.5069 169.5079 169.5089 176.6184 183.0342 185.1264 185.1282 185.1298 186.9658 186.9671 186.9675 187.7644 187.7797 187.7818 190.2064 190.2157 190.2229 196.0360 196.0377 196.0393 200.5454 204.6416 206.4137 206.4153 206.4183 211.4321 211.4330 213.8244 213.8322 213.8457 214.3393 214.3444 214.3464 219.8641 219.8659 230.9682 230.9686 230.9688 231.8618 232.9091 232.9204 235.1487 235.1524 235.1558 247.7124 247.7153 247.7208 250.1700 250.1706 250.1717 252.5489 252.5516 252.5542 256.6167 256.6201 256.6249 261.0507 261.0557 264.4419 271.0678 271.0739 273.4771 273.4782 273.4809 279.0354 279.0358 279.0364 280.1929 280.1930 288.2769 288.2834 288.2880 297.4823 298.4140 298.4173 298.4227 313.1485 313.1547 313.1676 358.8725 358.8835 358.8956 376.0565 807.5198 -40.216277277 -0.258959066 -40.475236343 0.007681219 -0.007281941 -0.266241007 -40.475236343 -40.482518284 0.0000000 0 1 2 3 4 C H H H H -0.982755 0.245703 0.245700 0.245760 0.245592 0 1 2 3 4 C H H H H 1.283635 -0.320918 -0.320890 -0.320977 -0.320850 0 1 2 3 4 C H H H H 6.9828 0.7543 0.7543 0.7542 0.7544 6.0000 1.0000 1.0000 1.0000 1.0000 -0.9828 0.2457 0.2457 0.2458 0.2456 3.8626 0.9788 0.9788 0.9788 0.9787 3.5175 0.9083 0.9083 0.9083 0.9082 0.3451 0.0705 0.0705 0.0705 0.0705 0.8794 0.8794 0.8794 0.8794 0 1 0 2 0 3 0 4 -40.482518284012 -0.00015 0.00014 -0.00001 0.00003 -0.00004 -0.00001 -0.00043 0.00039 -0.00004 0.00005 0.00012 MDCI