Orca 5.0.4 RELEASE 1 2 25s9p5d4f3g2h 9s5p4d3f2g 7s6p5d4f3g2h 6s5p4d3f2g 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 447 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 2.232e-06 Time for diagonalization 0.030 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.052 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 DLPNO-CCSD(T) aug-cc-pV5Z aug-cc-pV5Z/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 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; -40.21698429 13.47724534 -53.69422964 -79.81869178 26.12446214 -80.40302518 40.18604089 2.00077000 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.8890 -25.6771 -14.8480 -14.8467 -14.8449 0.6381 1.0831 1.0831 1.0832 2.3850 2.3852 2.3853 2.8289 4.5659 4.5661 4.6730 4.6731 4.6732 6.0852 6.1291 6.1293 6.1294 6.5186 6.5187 6.5187 6.8876 6.8879 6.8881 7.6351 9.1184 9.1184 9.1185 9.8067 9.8073 10.8545 10.8551 10.8556 12.7339 12.7342 13.3947 13.9447 13.9451 13.9455 15.7138 15.7140 15.7141 16.8822 16.8823 16.8824 16.9563 16.9572 16.9577 16.9989 17.5323 18.9962 18.9967 18.9969 19.3585 19.3591 19.3595 20.0038 20.0047 21.3415 21.3421 21.3430 21.8625 21.8632 21.8635 22.9479 22.9484 23.5796 23.8818 23.8834 23.8843 29.8337 29.8344 29.8354 30.3167 30.3167 30.3169 33.4844 33.6115 33.6122 33.7508 33.7529 33.7538 36.9167 36.9170 36.9171 37.0212 37.0215 37.0218 37.1686 38.2607 38.2643 38.2693 38.8366 38.8370 38.8374 38.8378 38.8381 38.8383 38.9002 40.0362 40.0370 43.2291 44.0261 44.0274 44.0282 44.6696 44.6701 44.6716 44.9607 46.5097 46.5100 47.3670 47.3688 47.3702 48.7602 48.7625 48.7630 50.7063 50.7074 54.6209 54.6219 54.6233 54.7935 54.7940 54.7948 57.1112 57.1141 59.2359 59.2373 59.2377 59.8592 59.8594 59.8605 60.8303 63.1535 63.1578 63.1596 63.2347 67.7895 67.7896 70.3176 70.3189 70.3218 71.5544 73.0918 73.0941 73.0957 77.1024 77.1045 77.1075 80.4093 80.4101 80.4107 81.9297 81.9319 82.8252 82.8265 82.8310 84.3134 84.3167 84.3176 88.4118 88.4137 88.4443 88.5931 88.5934 88.5940 90.4038 90.4047 90.4054 92.4117 92.4121 92.4133 93.6140 93.6155 93.6188 95.7798 95.7814 95.7820 96.9926 96.9932 97.8656 97.8666 97.8695 98.0771 100.6657 100.6680 100.6693 101.4774 101.4790 101.8117 101.8136 101.8207 104.1315 104.6822 104.6834 104.6840 105.9164 105.9184 105.9224 108.1395 108.1446 110.4418 110.8584 110.8598 110.8607 110.9963 113.2407 113.2420 113.2444 115.9031 118.3099 118.3128 118.3139 119.1735 119.1757 119.1769 127.8582 128.0551 128.0563 128.0564 128.3794 128.3837 132.3637 132.3666 132.3677 136.3286 136.3302 136.3349 136.3549 136.3564 137.7308 140.1951 140.1963 142.5594 142.5619 142.5640 146.3568 146.3587 146.3601 147.3868 147.3906 147.3917 149.2942 149.3030 149.3092 153.1282 157.5456 157.5465 157.5472 163.7741 163.7768 163.7794 167.5974 167.6038 169.1943 169.1990 169.2009 171.8038 176.4555 176.4588 176.4621 177.8300 177.8323 177.8344 179.5500 179.5535 179.7713 179.7725 179.7755 187.3750 187.3791 187.3820 191.6078 191.6134 192.1755 192.2854 192.2861 192.2886 199.1088 199.1126 199.1305 203.2928 208.5885 208.5906 208.5936 216.0162 216.0177 216.0189 219.3034 219.3060 219.3090 225.8510 225.8602 226.3188 226.3242 228.5263 228.5273 228.5288 232.2600 232.2642 232.2776 236.8309 237.7856 237.7925 237.7967 277.4929 277.4979 277.5015 278.7388 278.7433 278.7458 282.5059 288.6868 288.6942 288.6966 290.6596 290.6616 295.3443 295.3523 302.8671 302.8764 302.8783 305.8014 305.8059 305.8078 308.2671 318.1727 318.1760 318.1819 326.1382 326.1468 326.1546 331.7118 336.1663 336.1704 336.1715 356.2600 356.2600 358.6341 362.1098 362.1102 362.1102 364.2789 364.2795 364.2816 365.4139 365.4161 365.9016 367.2965 367.2989 367.3001 369.4797 372.1271 372.1290 372.1322 373.3212 373.3219 373.3233 374.8367 381.6784 381.6800 381.6842 384.9776 384.9817 384.9883 386.2252 386.2274 386.2294 392.3271 392.3340 398.7527 398.7553 398.7592 401.6032 401.6067 401.6173 403.0523 403.0530 403.0565 405.0332 405.0348 407.8387 407.8438 411.6955 411.6966 411.6972 412.0286 412.0319 412.0346 420.4686 426.3072 426.3256 426.3321 429.4201 429.4218 429.4240 430.3756 430.3806 430.3816 437.2209 437.2381 437.2427 438.2422 441.6487 441.6492 443.1461 443.1629 448.2997 448.3071 448.3119 451.2684 465.3854 465.4019 465.4208 467.5684 467.5830 467.5946 493.6692 493.6701 493.6714 501.6187 501.6226 502.0186 502.0220 502.0245 518.1846 518.2051 519.7700 519.7776 519.7933 523.6585 523.6738 523.6805 537.1081 537.1158 537.1248 540.1258 580.1314 597.6473 597.6797 597.7049 1202.2535 0.0000000 0 1 2 3 4 C H H H H -0.590130 0.147557 0.147575 0.147637 0.147361 0 1 2 3 4 C H H H H 1.524961 -0.381249 -0.381224 -0.381305 -0.381183 0 1 2 3 4 C H H H H 6.5901 0.8524 0.8524 0.8524 0.8526 6.0000 1.0000 1.0000 1.0000 1.0000 -0.5901 0.1476 0.1476 0.1476 0.1474 3.9078 0.9795 0.9795 0.9794 0.9797 3.9078 0.9795 0.9795 0.9794 0.9797 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9769 0.9769 0.9769 0.9771 0 1 0 2 0 3 0 4 -40.216984291 -40.485043781 0.007727078 DLPNO BASED -0.007290009 -0.275349500 -40.485043781 -40.492333791 -40.492333790521 -0.00015 0.00015 -0.00000 0.00003 -0.00004 -0.00001 -0.00043 0.00041 -0.00002 0.00003 0.00007