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:;1.0333,.265,-.1796;-.5127,.8365,.4556;-.0432,-.8538,.6628;-.4771,-.2476,-.9387; Method Hartree-Fock(GTOs) IntName CH4_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 264 ENuc 13.5381443127 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 1.901e-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:;1.0333,.265,-.1796;-.5127,.8365,.4556;-.0432,-.8538,.6628;-.4771,-.2476,-.9387; 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 0.00014 -0.00011 0.00003 -0.00000 -0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00003 0.00009 0 1 2 3 4 C H H H H 1.315658 -0.328943 -0.328888 -0.328927 -0.328900 0 1 2 3 4 C H H H H 6.9719 0.7570 0.7570 0.7570 0.7570 6.0000 1.0000 1.0000 1.0000 1.0000 -0.9719 0.2430 0.2430 0.2430 0.2430 3.7594 0.9581 0.9582 0.9581 0.9582 3.7594 0.9581 0.9582 0.9581 0.9582 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9398 0.9399 0.9398 0.9399 0 1 0 2 0 3 0 4 0.0000000 0 1 2 3 4 C H H H H -0.971915 0.242961 0.242982 0.242979 0.242993 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0333,.265,-.1796;-.5127,.8365,.4556;-.0432,-.8538,.6628;-.4771,-.2476,-.9387; -40.21634618 13.53814431 -53.75449049 -79.93221915 26.17772865 -80.42792525 40.21157906 2.00011855 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 -304.8274 -25.7341 -14.8803 -14.8797 -14.8794 0.7471 1.2280 1.2280 1.2280 2.8938 2.8939 2.8940 3.3595 5.0379 5.0379 5.0380 5.6389 5.6389 7.3084 7.3896 7.3897 7.3898 7.6352 7.6352 7.6353 7.9526 7.9527 7.9528 9.0619 10.6790 10.6793 10.7015 10.7015 10.7016 14.9133 14.9133 14.9136 15.0527 15.0529 16.5865 18.6017 18.6020 18.6021 19.4608 19.4608 19.4609 19.8940 19.8943 19.8943 20.3737 20.9853 20.9854 20.9856 21.7393 21.7394 21.7398 24.0466 24.0468 24.0472 24.0725 24.8193 24.8194 26.8829 26.8833 29.0633 29.0640 29.0642 30.2921 31.2301 31.2306 31.2312 33.5279 33.5280 33.5283 37.2654 37.2656 37.2656 40.8294 40.8297 40.8303 41.3964 42.4432 42.4435 42.4439 44.8952 44.8953 49.7243 49.7254 49.7258 50.2769 50.2772 50.2780 51.3548 51.7298 51.7302 52.0225 52.0248 52.0259 53.2475 54.3863 54.3868 54.3870 54.8324 54.8329 56.2699 56.2704 56.2710 57.1834 57.1848 57.1850 58.7645 59.1570 61.0217 61.0231 61.0240 62.3967 62.3968 62.3972 65.6990 65.6991 65.6997 72.2101 72.2106 72.2122 73.4850 73.4852 76.1891 76.1892 76.1897 76.2477 76.2478 76.2480 76.4014 81.0105 81.0110 81.9757 81.9758 81.9762 85.9808 85.9810 85.9816 87.0376 91.7199 91.7202 100.4431 100.4435 100.4437 100.5956 100.5979 100.5982 105.3344 105.8358 105.8368 105.8373 109.2627 109.2634 109.2636 112.0714 112.0725 112.0736 113.7127 115.9702 115.9706 117.1461 117.1470 117.1471 117.2970 117.2979 128.8973 128.8979 128.9003 134.1592 134.1599 134.1634 140.4766 166.3275 166.3288 166.6852 166.6863 166.6875 169.3617 169.3619 169.3622 176.6997 183.1077 185.3649 185.3652 185.3654 187.1621 187.1625 187.1628 188.2072 188.2151 188.2176 190.6737 190.6743 190.6760 196.2209 196.2215 196.2218 200.6169 204.9191 206.4886 206.4906 206.4929 211.4249 211.4252 214.3261 214.3317 214.3370 214.8944 214.8972 214.8995 220.4514 220.4522 231.2129 231.2131 231.2133 232.9088 232.9581 232.9628 235.4339 235.4344 235.4361 248.0277 248.0292 248.0311 250.4058 250.4067 250.4072 253.0080 253.0090 253.0094 257.0732 257.0756 257.0766 260.9555 260.9577 264.8064 271.9185 271.9209 273.8988 273.9005 273.9008 279.2976 279.2984 279.2992 281.0413 281.0413 289.1765 289.1784 289.1812 298.4497 298.9054 298.9056 298.9088 314.0419 314.0429 314.0452 360.2237 360.2279 360.2316 376.4657 810.4042 -40.216346181 -0.258880771 -40.475226952 0.007636146 -0.007246273 -0.266127044 -40.475226952 -40.482473225 0.0000000 0 1 2 3 4 C H H H H -0.986336 0.246567 0.246587 0.246584 0.246597 0 1 2 3 4 C H H H H 1.292040 -0.323038 -0.322984 -0.323022 -0.322996 0 1 2 3 4 C H H H H 6.9863 0.7534 0.7534 0.7534 0.7534 6.0000 1.0000 1.0000 1.0000 1.0000 -0.9863 0.2466 0.2466 0.2466 0.2466 3.8608 0.9783 0.9783 0.9783 0.9783 3.5175 0.9083 0.9083 0.9083 0.9083 0.3433 0.0700 0.0700 0.0700 0.0700 0.8794 0.8794 0.8794 0.8794 0 1 0 2 0 3 0 4 -40.482473225385 0.00014 -0.00011 0.00003 -0.00000 -0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00004 0.00009 MDCI