Orca 5.0.3 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C O C O O H H H H H H H H 1 1 1 1 2 1 2 2 3 3 3 3 3 3 3 3 108.05169999999998 AuxInfo=1/0/N:1,6,3,2,4,8,7,5/CRV:4.3,5.3,6.1,7.1/rA:16CC3CC3OCO1O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s2;s1;s1;s1;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName //w0/tmp/slurm_dn062772.37606301/37606301/Me-3-oxobutanoate+1e_stat HFTyp UHF Charge -1 Mult 2 NEL 63 Dim 696 ENuc 379.2274224005 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 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.087e-05 Time for diagonalization 0.135 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.280 sec 6 6 6 6 8 6 8 8 1 1 1 1 1 1 1 1 108.05169999999998 AuxInfo=1/0/N:1,6,3,2,4,8,7,5/CRV:4.3,5.3,6.1,7.1/rA:16CC3CC3OCO1O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s2;s1;s1;s1;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; -1 2 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF keepdens output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 108.05169999999998 AuxInfo=1/0/N:1,6,3,2,4,8,7,5/CRV:4.3,5.3,6.1,7.1/rA:16CC3CC3OCO1O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s2;s1;s1;s1;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; -419.91034283 379.22742240 -799.13776523 -1336.98030214 537.84253690 -839.27488732 419.36454448 2.00130149 32.000011502834 31.000008885096 63.000020387930 -16.735350632199 -1.163582979928 -17.898933612127 0.761598 0.5 0.750000 0.011598 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -541.7441 -539.8892 -536.5587 -294.1061 -292.6667 -289.8005 -289.2819 -289.0591 -32.2488 -29.5098 -27.4383 -21.2650 -19.7963 -18.5477 -15.2908 -13.3733 -12.7530 -12.5556 -11.8568 -10.5642 -10.0891 -10.0718 -9.1666 -8.9147 -8.4775 -8.2262 -7.5681 -7.1916 -6.8188 -6.1816 -3.1084 1.6308 4.9875 5.7209 6.3277 6.3477 6.8155 7.0165 7.1016 7.5028 7.6084 7.8258 8.1762 8.3618 8.8895 9.1129 9.3110 9.8263 9.9919 10.6550 11.1126 11.1747 11.8860 12.3313 12.6988 13.0205 13.3245 13.3530 13.8252 14.0427 14.1888 14.4923 14.9515 15.0211 15.0882 15.2688 15.5199 15.7575 16.1029 16.5528 16.6911 16.8300 17.1617 17.6671 18.2860 18.3263 18.4311 19.0247 19.0795 19.3899 19.7943 20.3033 20.5412 21.1544 21.8751 21.9901 22.1747 22.4303 23.2363 23.5408 23.8306 24.1116 24.3083 24.4449 24.8100 24.8558 25.1992 25.6435 26.1556 26.5804 26.8802 27.2208 27.3392 27.5874 27.8609 28.0357 28.4268 28.7564 29.1016 29.2792 29.3888 29.7722 30.1440 30.5161 30.6826 30.8601 31.2782 31.6219 31.8218 31.9096 32.1401 32.6070 32.6566 33.0253 33.3243 33.6015 33.9649 34.2776 34.5756 34.7738 35.1695 35.3441 35.5791 35.9543 36.4097 36.5358 36.7060 37.0644 37.6827 38.3992 38.8900 39.1717 39.7810 40.7353 40.8838 41.4284 42.3360 42.9989 43.2792 43.5935 43.8028 44.3072 44.7698 44.9818 45.5784 45.8208 46.4683 46.5917 47.2242 47.7786 47.9552 48.6236 49.0407 49.3957 49.5355 50.3574 50.6094 52.0731 52.2362 52.9062 53.5038 53.6784 54.3340 55.1086 55.4143 55.8590 56.4014 56.8049 56.9801 57.3794 57.6642 57.9140 58.3561 58.5329 58.7748 59.0855 59.5710 59.6769 59.9908 60.2436 60.8326 61.2951 61.5303 61.8142 62.0987 62.2590 62.8053 63.2898 63.3292 63.4651 63.9787 64.0270 64.4925 64.6834 64.9746 65.3075 65.5773 65.8173 66.2405 66.8803 67.0321 67.1785 67.3549 68.0848 68.2210 68.4174 68.7397 68.9211 69.4386 69.8141 70.2713 70.4240 70.7180 71.2298 71.6850 71.7345 72.0335 72.7541 73.2346 73.4915 73.8081 74.2938 74.5665 75.3817 75.4241 75.6114 75.8420 76.4678 76.7627 77.2080 77.2978 77.6163 78.2714 78.8394 79.1293 79.3588 79.7138 80.5170 80.6558 81.5424 81.8494 82.2168 82.4380 82.9356 83.2611 83.6326 84.0547 84.1725 84.4062 85.3497 85.6015 86.1475 86.3080 86.5000 86.7988 87.5621 87.7360 87.8991 88.3087 88.6711 88.9508 89.8617 89.9676 90.3860 90.6565 90.7491 91.0778 91.5091 92.2063 93.4767 93.8035 94.2177 95.2123 95.5254 96.5223 96.8045 97.0347 97.3511 97.9399 98.3805 98.9178 99.5918 100.0327 100.3726 100.5339 101.2119 101.5164 102.0073 102.1489 102.6530 104.1045 104.1588 104.9684 105.7603 105.8302 106.1803 107.2505 107.5667 108.0244 108.5282 108.7713 109.6004 111.0491 111.2885 111.5768 112.1336 112.8050 113.3128 114.1750 114.3160 114.9043 115.2382 115.3065 115.9450 116.1067 116.3190 116.5892 118.0663 119.5344 119.7267 120.4584 121.3452 121.4714 122.3997 122.5609 123.8066 124.6466 125.2579 125.9244 126.5370 127.3496 127.4922 128.2171 128.3868 129.5478 129.7383 130.0597 130.6401 131.9522 132.5062 134.1417 134.8313 135.0514 135.8392 136.6595 137.5184 139.5076 140.2355 140.8534 141.7419 143.2265 144.5273 145.6199 145.8613 146.8710 147.1057 148.2320 148.9064 150.3768 150.8066 151.8375 152.8968 153.5667 154.2940 154.7625 155.3002 155.3560 156.1866 156.3877 157.2736 158.2230 158.5145 159.6353 159.9041 160.5914 161.1866 161.4527 161.9373 162.7887 163.1600 163.7579 164.3415 165.2883 165.3902 166.1675 166.5544 166.7769 166.9467 168.2961 168.5941 168.9294 169.2673 169.5970 169.6551 170.1275 170.6700 170.8228 171.0440 171.5577 172.1224 172.3129 172.8214 173.3330 173.6974 174.2643 174.6068 175.1474 175.3482 175.5551 176.2083 176.2471 176.8491 177.4737 177.8095 178.1347 178.5166 178.7893 179.0706 179.6300 179.9329 179.9793 180.2360 180.3673 181.0304 181.1497 181.8794 182.2455 182.9999 183.1984 183.3580 183.5224 183.8438 184.2389 184.6969 185.1993 185.8159 186.9188 187.1672 187.6128 187.7041 189.1793 189.4732 189.8555 189.8792 190.3095 190.8319 191.7094 191.7980 192.4948 192.9717 193.7812 194.1954 194.8674 195.0169 195.2489 196.0776 196.3792 196.8900 197.5181 197.8908 198.5431 199.2569 200.4235 200.8652 202.3216 202.4594 203.6776 203.9456 204.2852 205.1868 206.7850 207.3342 207.4911 208.4997 208.9624 209.9391 210.3050 210.4539 210.8846 211.7564 211.8732 212.7512 212.9123 213.1968 213.7128 214.7621 215.2170 216.1541 216.6710 216.9085 217.0767 217.3547 218.1727 218.3453 218.4332 218.7453 218.9205 219.4674 219.8180 220.4068 220.4729 220.8507 221.4884 222.3013 222.5943 222.9634 223.6269 223.9804 224.7773 224.9349 225.4252 225.9614 226.7054 226.8139 227.2605 227.5440 228.3925 229.7650 230.3884 231.8082 232.0807 232.5189 233.8293 234.6988 234.9928 236.1164 236.2588 236.5988 236.8918 237.3397 237.7561 238.2483 238.4521 238.6714 238.9306 239.5252 239.7511 240.0307 240.8143 241.7224 242.1957 242.7579 242.8944 243.4053 243.6531 244.9378 245.6617 245.9097 246.7347 247.3805 247.9537 248.5385 249.5532 250.1993 250.5488 251.8043 253.0880 253.6011 253.8993 254.2537 254.3296 254.4900 254.8061 255.1209 255.9562 256.4048 256.5633 257.3089 257.8140 258.5291 258.9428 260.2748 260.6175 260.8068 262.2330 262.9836 266.1702 267.3483 267.8365 269.0232 271.6774 273.1147 273.3329 273.9183 274.6915 276.0106 277.0419 277.3513 277.4513 278.0394 279.4257 279.8701 280.8061 281.3749 281.7149 282.2161 282.8871 283.0684 283.4577 284.1517 284.5398 285.8104 286.4468 287.0700 288.2744 289.0155 289.6973 290.0383 291.2552 292.3641 293.9894 294.8498 295.4102 296.1174 297.0340 297.2866 299.1816 299.8205 303.2892 304.3425 310.6662 311.9461 313.4089 314.2609 316.0059 317.5363 319.0554 323.1914 324.2713 326.8340 328.1708 329.2532 330.2285 331.3242 332.5225 334.0844 335.0277 336.6062 337.7958 339.6819 340.2245 340.6816 341.1758 342.4321 343.5007 345.1695 346.9324 348.7331 349.1107 350.0193 350.7285 353.1310 354.5107 355.7736 360.7721 361.2363 367.6787 372.3797 374.3386 375.3151 377.8838 381.7289 385.6134 386.8099 390.5045 400.9817 404.0098 412.8661 414.3021 414.6629 794.0863 796.4560 805.4982 809.8140 812.6215 1336.6541 1341.1485 1342.0394 4055.7469 4058.5060 4067.8146 4073.4159 4075.6450 6946.1358 6950.8394 6952.0774 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 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