Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F Si C F F F C C C C C C H H H H H 1 2 3 1 1 1 3 3 3 3 3 3 4 4 4 4 4 188.15401279999992 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3/rA:17nFSi3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:1.111,1.1581,-1.6956;.5912,.3078,-.4813;2.0449,-.4279,.5475;1.5661,-1.1159,1.5761;2.7809,-1.2191,-.2139;2.7828,.5757,.9964;-1.1552,.1822,-.2346;-2.0047,.9145,-1.0944;-3.369,.8335,-.9265;-3.8954,.0265,.0789;-3.0673,-.702,.929;-1.699,-.6276,.7854;-1.6021,1.5409,-1.8803;-4.0267,1.3946,-1.5753;-4.9686,-.0355,.2014;-3.4958,-1.324,1.702;-1.0653,-1.1941,1.4546; 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 645 RIJ-COSX (HFX calculated with COS-X)) on IntName C7F4H5Si_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 96 Dim 847 ENuc 795.5967044190 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 0 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 6.197e-06 Time for diagonalization 0.233 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.431 sec 9 14 6 9 9 9 6 6 6 6 6 6 1 1 1 1 1 188.15401279999992 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3/rA:17nFSi3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:1.111,1.1581,-1.6956;.5912,.3078,-.4813;2.0449,-.4279,.5475;1.5661,-1.1159,1.5761;2.7809,-1.2191,-.2139;2.7828,.5757,.9964;-1.1552,.1822,-.2346;-2.0047,.9145,-1.0944;-3.369,.8335,-.9265;-3.8954,.0265,.0789;-3.0673,-.702,.929;-1.699,-.6276,.7854;-1.6021,1.5409,-1.8803;-4.0267,1.3946,-1.5753;-4.9686,-.0355,.2014;-3.4958,-1.324,1.702;-1.0653,-1.1941,1.4546; 1 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 188.15401279999992 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3/rA:17nFSi3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:1.111,1.1581,-1.6956;.5912,.3078,-.4813;2.0449,-.4279,.5475;1.5661,-1.1159,1.5761;2.7809,-1.2191,-.2139;2.7828,.5757,.9964;-1.1552,.1822,-.2346;-2.0047,.9145,-1.0944;-3.369,.8335,-.9265;-3.8954,.0265,.0789;-3.0673,-.702,.929;-1.699,-.6276,.7854;-1.6021,1.5409,-1.8803;-4.0267,1.3946,-1.5753;-4.9686,-.0355,.2014;-3.4958,-1.324,1.702;-1.0653,-1.1941,1.4546; -956.73768606 795.59670442 -1752.33439048 -2885.95706267 1133.62267219 -1911.74813627 955.01045021 2.00180860 48.000011219281 48.000011219281 96.000022438563 -30.658378487237 -1.894091426392 -32.552469913630 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 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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 -1852.0863 -704.8431 -704.7139 -704.6593 -704.6519 -306.9662 -300.4109 -300.2930 -300.2694 -299.9621 -299.4623 -299.4599 -166.0118 -117.2660 -117.1034 -117.0218 -47.8371 -45.4033 -45.3082 -45.2844 -33.5463 -30.1844 -30.1030 -28.8179 -26.0616 -25.3884 -25.1738 -25.0359 -25.0203 -23.8507 -22.6303 -22.0028 -21.8295 -21.7033 -21.6627 -20.7255 -20.6966 -20.6430 -20.4149 -20.0991 -19.4381 -19.4070 -17.8513 -17.6147 -16.9716 -16.5072 -13.9292 -13.4581 -6.1704 -3.9112 -3.0814 -2.9142 -2.5644 -1.3132 -0.9395 -0.7391 -0.5096 -0.3492 -0.2529 0.2834 0.7640 0.8396 0.9353 1.2112 1.3185 1.7873 1.8742 2.0636 2.0769 2.3194 2.5446 2.7455 2.9449 3.1933 3.3441 3.8081 3.8833 4.1499 4.3903 4.5448 4.6668 5.1118 5.2853 5.4938 5.6466 5.7824 5.8352 6.0298 6.2020 6.4305 6.6446 7.0203 7.3739 7.4256 7.5939 7.8803 8.1410 8.4969 8.7289 9.0623 9.1831 9.2398 9.4102 9.6005 9.7166 9.8346 10.1918 10.4905 10.6904 10.8282 11.0769 11.2707 11.4087 11.9449 12.1901 12.3984 12.6360 12.7700 13.2533 13.4693 13.5333 13.7187 13.9136 14.0078 14.0966 14.5385 14.7369 14.8748 15.2842 15.4215 15.5767 15.7270 15.9911 16.4660 16.9014 16.9122 16.9897 17.7565 17.8749 18.0258 18.3228 18.4829 18.7714 18.9296 19.0199 19.1805 19.2615 19.4079 19.6560 20.0224 20.1010 20.3133 20.6236 20.6861 20.8723 21.2961 21.6145 21.7652 22.1359 22.4911 22.5626 22.9968 23.3864 23.4530 23.5868 23.9118 24.0974 24.3493 24.4286 24.7734 24.8789 25.1745 25.5866 26.3892 26.5217 26.6321 27.1914 27.3365 27.6730 27.9450 28.1312 28.4597 28.9384 29.3372 29.4079 29.6454 29.9449 30.2213 30.3344 30.9129 31.0650 31.3493 31.8767 32.3253 32.5023 33.3834 33.6029 33.7951 33.9496 34.1518 34.6485 35.0691 35.9103 36.5259 37.4503 37.5261 37.7490 38.4909 39.2925 39.5630 40.0247 40.6190 41.0029 41.2554 41.6675 41.8787 42.8546 43.1614 43.4524 43.5321 43.9004 44.0553 44.7002 44.7723 45.0362 45.2458 45.4665 45.5299 45.5627 45.8760 46.0554 46.3231 46.4927 46.6209 46.7288 46.7807 47.0040 47.1552 47.4160 47.9241 48.2365 48.5005 48.6938 48.8550 48.9411 49.3934 49.9300 50.0949 50.2430 50.4648 50.5802 50.9910 51.0815 51.1189 51.3651 51.6492 51.7109 51.7963 51.9626 52.4001 52.6010 52.8638 52.9789 53.3918 53.6329 53.7479 53.8623 54.1085 54.4157 54.5811 54.6630 54.9490 55.1287 55.4805 55.6215 56.1477 56.6168 56.8476 57.0623 57.3736 57.6469 57.7613 57.9196 58.0499 58.1572 58.4634 58.8423 59.2109 59.4647 59.8902 60.2089 60.4038 60.5083 60.6053 60.9222 61.0981 61.5878 61.6927 61.9798 62.5666 62.9649 63.1401 63.2937 63.5976 63.7269 64.0960 64.7204 65.0496 65.2879 65.9420 66.4273 66.6823 66.8749 66.9998 67.0621 67.3147 67.5443 67.8108 68.3445 68.7142 69.1910 69.2869 69.7351 70.0263 70.5747 70.7123 71.0167 71.4496 71.5126 71.8272 71.9968 72.3123 72.5940 72.6791 73.0676 73.3761 73.5973 73.8848 74.3411 74.6100 74.8281 74.9340 75.2242 75.6559 75.7711 75.8049 76.3540 76.5951 77.0850 77.2797 77.6473 77.9009 78.0512 79.3325 79.3835 80.3293 80.6709 80.8307 80.9210 80.9913 81.2760 82.1521 82.5263 82.7467 83.7730 84.7440 84.7969 85.6566 85.8205 85.9572 86.3499 87.1159 87.2547 87.8424 88.4601 88.7138 90.6439 90.8318 92.1135 92.7517 93.3925 93.5806 93.8704 93.9044 94.7755 95.2514 95.6026 95.9451 96.0103 96.1359 97.1026 97.3506 97.8972 98.0142 98.4174 98.8649 99.9486 101.7446 102.2404 103.6242 104.5451 105.1541 105.3085 106.3324 107.6219 109.2773 110.1592 110.4170 111.0779 111.4142 111.6770 112.1501 112.5288 112.7173 112.9642 113.5235 113.7265 114.4002 114.5111 114.7253 115.2345 115.5961 115.7266 116.7780 117.0310 117.4680 117.9751 118.5346 120.4096 120.9594 121.5298 122.0190 123.7461 124.6110 125.1305 125.5126 125.6306 125.9503 127.5461 127.8164 128.1167 128.6154 129.9576 130.3082 130.5748 131.5092 132.0453 132.1670 132.8343 133.2453 134.0951 134.3474 134.5690 135.2299 135.5261 136.7651 137.0059 137.5433 137.6290 138.5475 138.5937 138.9562 139.0689 139.5831 140.3568 141.3758 141.8093 142.1223 142.3831 142.8046 142.9110 143.3112 143.3904 143.5072 144.3850 144.4784 144.8051 145.3786 145.8719 146.0895 146.3666 146.6801 147.3895 147.7137 148.2507 149.0101 149.1974 150.3800 151.0750 151.1914 151.2266 151.5397 151.9139 152.2128 152.3987 152.6812 152.8224 152.8566 153.3427 154.5873 154.8460 155.1780 155.8435 156.2408 156.4049 156.6562 156.7750 157.5676 157.6639 157.7497 158.5092 158.5928 159.2958 159.3544 159.6233 160.4979 160.9288 161.0662 161.5897 161.8983 162.5594 162.9175 162.9436 163.5445 163.7560 163.8532 164.0598 164.5119 164.5952 164.8974 165.0825 165.5339 165.8403 166.5324 166.7694 166.8527 167.2178 167.4154 167.7578 167.7837 167.9540 168.1500 168.4035 168.8246 168.9141 169.1716 169.3425 170.0484 170.5664 170.6027 170.7053 171.0246 171.6665 171.7435 171.8422 172.2209 172.6796 172.8322 172.8795 173.2196 173.8470 174.3864 174.4628 175.5413 175.7040 176.1085 176.8546 176.9035 177.4273 177.5179 178.0026 178.7980 179.4494 180.0546 180.1090 180.1329 180.6093 180.7224 180.7995 181.2058 181.4732 181.5467 181.7978 182.2487 182.2788 182.6983 183.5626 183.7075 183.8609 184.4161 184.6857 185.1417 185.3502 185.4346 185.6502 187.2054 187.3463 189.3529 189.5332 189.6132 189.9926 190.8510 191.0331 191.2559 191.2852 192.8647 193.4456 193.9552 194.4162 194.6646 194.9260 195.7847 196.3158 197.1889 197.3837 197.7170 198.0878 199.8366 200.7503 200.9089 201.1900 201.2694 201.7845 202.5833 202.7148 202.7958 203.0691 203.6613 204.1654 204.6999 204.7915 205.2950 205.4269 205.6260 206.4779 206.7722 207.0406 207.0782 208.4260 208.7066 209.9489 210.8359 211.1190 211.1701 212.9720 214.4492 215.1781 215.4110 216.0842 216.9403 217.0754 218.3597 220.1503 220.1772 221.3468 222.3461 222.7951 222.9745 223.1650 223.4935 224.3527 224.7291 225.6365 225.8285 226.2849 226.9707 227.2511 228.4090 228.7358 228.7890 228.8996 229.3817 229.8542 230.0419 230.1870 231.0522 232.2505 232.3149 233.0742 233.6414 235.0678 236.6429 236.8091 237.1479 238.3512 238.8831 238.9171 240.4461 240.6152 241.8510 244.4108 244.5425 244.6745 246.3581 248.3249 250.1325 256.5993 257.2962 257.4656 257.9824 258.3791 261.3129 263.0803 265.7968 266.8576 267.4030 267.8974 270.0081 270.1514 270.7486 271.2309 274.9953 275.1030 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