Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Cl F F F O O O O O N C C C C C C C C C C C C C C H H H H H H H 1 2 2 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 354.6017095999998 AuxInfo=1/0/N:20,21,22,18,19,15,13,12,14,17,16,11,24,23,1,2,3,4,10,6,7,8,9,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:31nClFFFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8s9;s5;s5;;;s12s14;s10s14;s1s11;s11;s13s17;s13s18;s12;s16s21;s2s3s4s13;s6s7s14;s15;s18;s19;s20;s21;s22;s6;/rC:-1.7408,.7627,-2.9119;-5.2124,-2.2894,.5929;-5.5942,-.5428,1.7852;-6.0689,-.5349,-.3115;-.0262,.9948,-.6029;4.8491,2.1198,1.4878;5.1337,2.198,-.7362;4.9619,-2.319,1.0846;5.8643,-.4349,.65;4.8985,-1.1617,.7448;-1.2338,.4487,-.2863;1.138,.4111,-.2354;-3.7915,-.4468,.2788;3.4779,.7599,.1774;2.2358,1.2621,-.155;3.6061,-.6052,.4245;-2.1741,.3327,-1.3024;-1.5696,.0952,1.0118;-3.4565,-.1058,-1.023;-2.8451,-.3585,1.2933;1.2717,-.9509,.0041;2.5131,-1.4541,.3357;-5.1677,-.9495,.5846;4.606,1.7451,.246;2.1055,2.3201,-.3455;-.8419,.1907,1.8077;-4.1743,-.1798,-1.8285;-3.0892,-.6249,2.3128;.4306,-1.6256,-.0774;2.621,-2.5152,.5072;5.5638,2.7766,1.5127; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1255 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 853 ENuc 2133.6293134533 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.045e-06 Time for diagonalization 0.301 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.461 sec 17 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 354.6017095999998 AuxInfo=1/0/N:20,21,22,18,19,15,13,12,14,17,16,11,24,23,1,2,3,4,10,6,7,8,9,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:31nClFFFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8s9;s5;s5;;;s12s14;s10s14;s1s11;s11;s13s17;s13s18;s12;s16s21;s2s3s4s13;s6s7s14;s15;s18;s19;s20;s21;s22;s6;/rC:-1.7408,.7627,-2.9119;-5.2124,-2.2894,.5929;-5.5942,-.5428,1.7852;-6.0689,-.5349,-.3115;-.0262,.9948,-.6029;4.8491,2.1198,1.4878;5.1337,2.198,-.7362;4.9619,-2.319,1.0846;5.8643,-.4349,.65;4.8985,-1.1617,.7448;-1.2338,.4487,-.2863;1.138,.4111,-.2354;-3.7915,-.4468,.2788;3.4779,.7599,.1774;2.2358,1.2621,-.155;3.6061,-.6052,.4245;-2.1741,.3327,-1.3024;-1.5696,.0952,1.0118;-3.4565,-.1058,-1.023;-2.8451,-.3585,1.2933;1.2717,-.9509,.0041;2.5131,-1.4541,.3357;-5.1677,-.9495,.5846;4.606,1.7451,.246;2.1055,2.3201,-.3455;-.8419,.1907,1.8077;-4.1743,-.1798,-1.8285;-3.0892,-.6249,2.3128;.4306,-1.6256,-.0774;2.621,-2.5152,.5072;5.5638,2.7766,1.5127; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 354.6017095999998 AuxInfo=1/0/N:20,21,22,18,19,15,13,12,14,17,16,11,24,23,1,2,3,4,10,6,7,8,9,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:31nClFFFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8s9;s5;s5;;;s12s14;s10s14;s1s11;s11;s13s17;s13s18;s12;s16s21;s2s3s4s13;s6s7s14;s15;s18;s19;s20;s21;s22;s6;/rC:-1.7408,.7627,-2.9119;-5.2124,-2.2894,.5929;-5.5942,-.5428,1.7852;-6.0689,-.5349,-.3115;-.0262,.9948,-.6029;4.8491,2.1198,1.4878;5.1337,2.198,-.7362;4.9619,-2.319,1.0846;5.8643,-.4349,.65;4.8985,-1.1617,.7448;-1.2338,.4487,-.2863;1.138,.4111,-.2354;-3.7915,-.4468,.2788;3.4779,.7599,.1774;2.2358,1.2621,-.155;3.6061,-.6052,.4245;-2.1741,.3327,-1.3024;-1.5696,.0952,1.0118;-3.4565,-.1058,-1.023;-2.8451,-.3585,1.2933;1.2717,-.9509,.0041;2.5131,-1.4541,.3357;-5.1677,-.9495,.5846;4.606,1.7451,.246;2.1055,2.3201,-.3455;-.8419,.1907,1.8077;-4.1743,-.1798,-1.8285;-3.0892,-.6249,2.3128;.4306,-1.6256,-.0774;2.621,-2.5152,.5072;5.5638,2.7766,1.5127; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1832 GEPOL Volume 2105.4998 GEPOL Surface-area 1188.5016 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1728.40548973 2133.62931345 -3862.03480319 -6615.74696880 2753.71216561 -0.04141410 -3451.56497132 1723.15948159 2.00304441 91.000032682955 91.000032682955 182.000065365911 -132.991590372559 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5525 -675.5065 -675.4796 -675.4220 -525.2949 -524.9687 -524.6954 -524.6803 -523.5208 -399.6273 -286.6844 -284.0607 -282.4340 -282.2379 -281.8441 -281.6960 -281.2311 -280.7280 -280.7118 -280.5750 -280.4640 -280.4300 -280.3649 -280.3168 -260.8207 -199.6615 -199.4200 -199.4077 -39.3136 -37.6897 -36.8020 -36.7278 -33.9728 -33.7408 -32.6952 -31.4833 -28.2391 -27.9023 -26.7111 -25.7990 -24.9362 -24.8322 -23.7856 -23.2243 -22.2048 -21.6141 -20.8605 -20.4190 -20.1590 -19.6036 -19.3028 -19.2341 -18.7555 -18.6008 -18.4626 -18.3367 -17.7501 -17.0481 -16.8160 -16.7449 -16.5599 -15.9874 -15.8599 -15.7797 -15.5346 -15.2747 -15.1122 -14.9999 -14.8952 -14.7998 -14.5041 -14.4486 -14.3687 -14.1912 -14.1250 -13.6629 -13.3449 -13.1192 -12.7488 -12.5006 -12.2602 -12.1407 -11.8576 -11.7026 -11.4749 -11.3726 -11.0875 -10.1447 -10.0361 -9.5586 -9.0922 -0.7762 0.8094 0.9440 1.2489 1.9923 2.3546 2.9009 3.6390 4.0193 4.1462 4.4736 4.6380 4.7516 4.9762 5.2922 5.3647 5.5248 5.7719 5.9940 6.2647 6.4425 6.5460 6.6812 6.8145 6.9411 7.2144 7.4141 7.5744 7.8085 7.8299 7.9375 7.9926 8.1941 8.4332 8.6403 8.6522 8.8867 9.0257 9.0931 9.1617 9.1979 9.3452 9.5085 9.7057 9.7864 9.8969 10.0433 10.2196 10.2794 10.3474 10.4755 10.6905 10.9079 11.0686 11.2187 11.3048 11.4478 11.5305 11.6815 11.8836 11.9982 12.1636 12.2159 12.2682 12.3688 12.6756 12.7485 12.9801 13.0710 13.0775 13.2613 13.3635 13.5010 13.7500 13.7550 13.7767 13.8521 14.0210 14.2871 14.4537 14.6765 14.7728 14.9798 15.1044 15.2501 15.2776 15.4431 15.6146 15.8346 15.9082 16.1906 16.3584 16.5158 16.6090 16.6991 16.8959 17.2464 17.2762 17.5293 17.6585 17.7239 17.8084 17.8974 18.1313 18.2169 18.5243 18.6610 18.8512 19.0752 19.2141 19.3465 19.5963 19.6268 19.7814 20.1103 20.2571 20.3836 20.3920 20.6781 20.7895 20.9345 21.1234 21.3253 21.3576 21.5051 21.7201 21.7645 22.0722 22.1576 22.3314 22.5309 22.6344 22.8518 22.9856 23.1602 23.3472 23.5606 23.7145 24.0787 24.1396 24.2845 24.3713 24.5006 24.5617 24.8742 24.9452 25.1413 25.4168 25.5715 25.6488 25.7843 26.1356 26.3663 26.5122 26.5846 26.9790 27.0313 27.2361 27.3995 27.6998 27.7552 27.9011 28.2819 28.3653 28.5934 28.7355 28.8966 29.2868 29.4300 29.5162 29.7044 29.9678 30.2079 30.3508 30.4712 30.6409 30.9201 31.2573 31.5254 31.7629 31.9932 32.3904 32.5003 32.5985 32.8933 33.3885 33.4964 33.7224 33.8874 34.0139 34.2293 34.6293 34.7660 35.0040 35.1912 35.3455 35.6415 35.8530 36.2285 36.6580 36.9269 37.0277 37.2445 37.5910 37.7657 38.0988 38.2059 38.4557 38.5461 38.8460 39.0521 39.0537 39.3990 39.5967 39.6558 39.9937 40.1400 40.4263 40.5462 40.8020 40.8599 41.3083 41.7648 42.1133 42.6277 42.6451 43.1059 43.2563 43.2983 43.6662 43.9271 44.0422 44.1712 44.6349 44.8215 45.0655 45.2286 45.3230 45.5192 45.8170 46.1476 46.4823 46.6950 46.9090 46.9579 47.1738 47.4283 47.5068 47.6079 47.8854 48.1435 48.3751 48.6364 49.1408 49.2863 49.5850 49.6859 49.8805 50.1793 50.3979 50.5925 50.8281 51.0335 51.2624 51.8032 51.8915 52.3089 52.3686 52.7445 53.1186 53.2106 53.4034 53.4284 54.0441 54.1032 54.2699 54.5407 54.8146 55.2727 55.4014 55.5060 55.6368 55.8833 56.0664 56.1789 56.3726 56.8314 57.0761 57.4444 57.5881 57.6496 57.7580 58.1801 58.3176 58.4760 58.5600 58.9769 59.1126 59.2966 59.4122 59.5197 59.6872 60.0819 60.2593 60.4396 60.4905 61.0967 61.5102 61.7121 61.9510 62.3517 62.5138 62.7085 62.9653 63.1627 63.3763 63.5097 63.8200 63.9958 64.1768 64.5303 64.8450 65.0225 65.1971 65.3846 65.6562 65.8588 66.0542 66.5423 66.8541 66.9392 66.9518 67.3426 67.4353 67.8461 68.0642 68.1168 68.4646 68.7674 69.7875 70.0837 70.5539 70.9394 71.4873 71.8970 72.1345 72.3285 72.8293 73.3348 73.5964 74.0899 74.3853 74.5791 74.8838 75.0696 75.4503 75.9565 76.4387 76.6925 76.8060 77.2513 77.4474 77.5898 77.6504 77.7699 77.9740 78.1108 78.4133 78.5653 78.7861 79.1888 79.3867 79.5048 79.8103 79.9228 80.1376 80.5127 80.8116 80.8455 80.9801 81.2553 81.4263 81.5897 81.6971 82.0104 82.1836 82.2345 82.4493 82.5441 82.6699 82.7535 82.9096 83.1749 83.4480 83.5912 83.6757 83.8376 84.0167 84.3061 84.5204 84.8501 85.0142 85.1526 85.3473 85.6455 85.8547 85.9665 86.6223 86.7900 86.9454 87.1834 87.2582 87.4559 87.5305 87.9377 88.1359 88.3686 88.4938 88.5407 88.6533 88.8293 89.1782 89.1988 89.4240 89.5654 89.6944 90.0235 90.2041 90.4384 90.6448 90.7324 90.9498 91.0979 91.2684 91.3333 91.5692 91.7570 91.9653 92.0571 92.2184 92.5424 92.6239 92.6688 92.8819 92.9738 93.2993 93.5399 93.7814 93.9667 94.2591 94.7034 94.8442 95.0027 95.0626 95.2248 95.4102 95.6074 96.0540 96.1499 96.2627 96.4521 96.5063 96.8260 96.9343 97.2800 97.3270 97.5403 97.6657 97.7453 98.0446 98.5116 98.6566 99.0812 99.1022 99.2245 99.6100 100.1173 100.2940 100.9753 101.2212 101.4522 101.7354 101.9163 102.1898 102.7848 103.2544 103.5873 103.6796 103.8207 104.0592 104.3901 104.6015 104.6490 104.8135 105.1303 105.2261 105.7854 106.0295 106.2226 106.4169 106.5828 106.9098 106.9899 107.1271 107.9637 108.1795 108.5779 108.6228 109.0536 109.3412 109.5946 109.7347 109.9574 110.3585 110.4509 110.6802 110.8394 111.0130 111.1521 111.1953 111.3287 111.5559 112.1172 112.2521 112.4755 112.6514 113.0464 113.5219 113.6547 113.8752 114.2426 114.4116 114.7899 115.2223 115.4229 115.7691 116.1019 116.4333 116.7678 116.9592 117.0158 117.6195 117.6963 118.0307 118.1058 118.2675 118.4038 118.5939 118.8357 119.2984 119.6707 120.1610 120.4196 120.6201 120.8420 121.1060 121.5826 122.1101 122.3564 122.7654 123.2255 123.8507 124.1723 124.8791 125.1787 125.4349 125.7886 125.9565 126.3475 127.0680 127.4927 128.0355 128.1156 128.5663 128.8384 129.2651 130.2085 130.5342 130.7483 130.9575 131.2758 131.6390 131.9531 132.0353 132.2050 132.6199 133.6537 134.0335 134.2291 134.8280 135.3662 135.4246 135.6459 135.8721 136.1831 136.9161 137.1922 137.5804 137.7282 138.8509 139.9050 140.6871 141.1680 141.3938 141.9258 142.0220 142.1614 142.5756 142.9360 143.0613 143.2820 143.3914 143.8046 144.0386 144.7045 145.5785 146.6827 147.1525 147.6557 147.9974 148.2622 148.9525 149.3569 149.4572 149.8349 149.9775 150.1111 150.4452 151.2177 151.6277 152.3004 153.2570 153.6641 154.0736 154.3170 154.7297 155.5460 156.0286 156.2744 156.5364 157.7911 158.0869 158.6999 159.6150 160.9357 162.7421 163.8181 165.0523 165.2565 166.1513 167.4044 169.2655 170.1734 170.3525 172.0737 172.5867 173.7930 174.2169 175.2895 175.8002 175.9454 177.4613 177.6807 178.0009 178.4385 179.7663 179.8587 180.2522 180.8733 181.8120 183.8273 185.6491 186.6604 186.8895 187.4612 188.5944 188.6519 188.6571 188.7299 188.8985 188.9680 188.9931 189.0675 189.1698 189.4899 189.5156 189.7743 189.8775 190.0811 191.9667 192.2710 192.3542 192.6545 192.9273 194.6803 194.9694 195.2389 196.0537 196.6949 197.1676 200.7197 201.0994 201.4357 202.7864 203.1277 204.8647 205.1160 205.6448 206.2767 206.6629 206.7492 207.4754 208.1536 209.5756 209.9245 221.6955 223.1581 223.7147 227.5512 227.8098 228.4797 228.9558 229.8076 232.8816 233.0171 235.5535 238.8421 240.9192 241.1832 244.0863 245.6772 247.1086 247.4680 250.1667 251.4082 294.9052 297.8704 312.8664 612.7508 619.0469 625.7238 627.2633 631.0926 631.9960 632.9570 634.0287 634.7706 635.6500 636.9887 642.2572 653.1395 655.5024 715.4266 890.5051 1196.3349 1200.9035 1203.2538 1205.5109 1214.5613 1558.4446 1559.0901 1561.2949 0.0000000 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 Cl F F F O O O O O N C C C C C C C C C C C C C C H H H H H H H -0.061129 -0.181037 -0.181519 -0.180766 -0.303005 -0.281574 -0.436766 -0.394685 -0.397469 0.570600 0.242680 0.299916 -0.047603 0.007671 -0.193665 -0.005698 -0.020537 -0.156773 -0.112159 -0.142844 -0.154745 -0.081082 0.557709 0.447047 0.144722 0.170656 0.133125 0.155394 0.165568 0.163782 0.274186 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 Cl F F F O O O O O N C C C C C C C C C C C C C C H H H H H H H 17.0611 9.1810 9.1815 9.1808 8.3030 8.2816 8.4368 8.3947 8.3975 6.4294 5.7573 5.7001 6.0476 5.9923 6.1937 6.0057 6.0205 6.1568 6.1122 6.1428 6.1547 6.0811 5.4423 5.5530 0.8553 0.8293 0.8669 0.8446 0.8344 0.8362 0.7258 17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0611 -0.1810 -0.1815 -0.1808 -0.3030 -0.2816 -0.4368 -0.3947 -0.3975 0.5706 0.2427 0.2999 -0.0476 0.0077 -0.1937 -0.0057 -0.0205 -0.1568 -0.1122 -0.1428 -0.1547 -0.0811 0.5577 0.4470 0.1447 0.1707 0.1331 0.1554 0.1656 0.1638 0.2742 1.2537 1.1078 1.1192 1.1219 2.1236 2.2053 2.0556 1.8690 1.8491 4.0938 3.7953 3.7909 3.6964 3.8887 4.1229 3.9044 3.9901 3.9672 4.0323 4.0067 3.9598 4.0291 4.4141 4.3044 1.0143 0.9889 1.0271 1.0054 0.9947 1.0136 0.9790 1.2537 1.1078 1.1192 1.1219 2.1236 2.2053 2.0556 1.8690 1.8491 4.0938 3.7953 3.7909 3.6964 3.8887 4.1229 3.9044 3.9901 3.9672 4.0323 4.0067 3.9598 4.0291 4.4141 4.3044 1.0143 0.9889 1.0271 1.0054 0.9947 1.0136 0.9790 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1079 1.1315 1.1292 1.1289 0.9656 0.9963 1.2889 0.9187 1.9709 0.1882 1.5545 1.5060 0.9861 1.3325 1.3852 1.3754 1.3481 1.3930 1.3728 0.9934 1.5255 1.3632 0.8841 0.9747 1.4075 1.4172 1.4651 0.9589 0.9611 0.9730 1.4875 0.9602 0.9281 0 16 1 22 2 22 3 22 4 10 4 11 5 23 5 30 6 23 7 8 7 9 8 9 9 15 10 16 10 17 11 14 11 20 12 18 12 19 12 22 13 14 13 15 13 23 14 24 15 21 16 18 17 19 17 25 18 26 19 27 20 21 20 28 21 29 -0.014708879 -1728.420198613650 20.72742 -22.48179 -1.75438 2.51599 -2.10557 0.41042 5.69647 -4.52462 1.17184 2.14930 5.46309