Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 31 32 33 34 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H 1 1 2 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 396.1402031999998 AuxInfo=1/0/N:25,21,24,22,23,17,18,19,20,14,16,13,15,1,2,4,12,11,10,9,8,6,7,5,3/E:(4,5)(7,8)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,22.1,23.1/rA:35nClClSFOO1O1NNN2N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s3;s3;;s3;s8;;;s3s10s11;s8s11;s5s8s12;s9;s14;s1s16;s2s16;s4s12s17;s5;s18;s19;s22s23;s21;s9;s17;s21;s21;s22;s23;s24;s25;s25;s25;/rC:-.2992,-.0707,2.1346;-4.7223,-.0575,-.9533;-1.3873,-1.4665,-1.2898;5.5425,-1.1473,1.0035;2.7747,1.897,-.8762;-1.5153,-2.8723,-1.6017;-1.7798,-.4332,-2.2208;2.0511,-.1958,-.5415;-2.2114,-1.2206,.1143;.8309,.0067,-1.0522;1.0582,-2.1326,-.3239;4.1936,.362,.0831;.3139,-1.1779,-.8792;2.1856,-1.4885,-.1018;3.0603,.7151,-.429;-2.5021,.0772,.5757;3.4102,-1.8781,.4585;-1.6998,.7266,1.5161;-3.6548,.7336,.1402;4.3449,-.8933,.5024;3.7517,2.9605,-.738;-2.0159,1.9861,1.9938;-3.9801,1.9987,.6004;-3.1542,2.6189,1.5232;3.7268,3.5618,.6444;-2.0943,-1.9539,.8086;3.5771,-2.8818,.818;4.738,2.5838,-1.0047;3.4483,3.687,-1.4873;-1.3814,2.4677,2.7245;-4.8755,2.4921,.2497;-3.4067,3.6045,1.8891;4.0371,2.8557,1.413;4.4225,4.401,.666;2.7375,3.9429,.8954; 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 1341 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 948 ENuc 2843.5421630695 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 7.683e-06 Time for diagonalization 0.371 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.202 sec Total time needed 0.577 sec 17 17 16 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 396.1402031999998 AuxInfo=1/0/N:25,21,24,22,23,17,18,19,20,14,16,13,15,1,2,4,12,11,10,9,8,6,7,5,3/E:(4,5)(7,8)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,22.1,23.1/rA:35nClClSFOO1O1NNN2N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s3;s3;;s3;s8;;;s3s10s11;s8s11;s5s8s12;s9;s14;s1s16;s2s16;s4s12s17;s5;s18;s19;s22s23;s21;s9;s17;s21;s21;s22;s23;s24;s25;s25;s25;/rC:-.2992,-.0707,2.1346;-4.7223,-.0575,-.9533;-1.3873,-1.4665,-1.2898;5.5425,-1.1473,1.0035;2.7747,1.897,-.8762;-1.5153,-2.8723,-1.6017;-1.7798,-.4332,-2.2208;2.0511,-.1958,-.5415;-2.2114,-1.2206,.1143;.8309,.0067,-1.0522;1.0582,-2.1326,-.3239;4.1936,.362,.0831;.3139,-1.1779,-.8792;2.1856,-1.4885,-.1018;3.0603,.7151,-.429;-2.5021,.0772,.5757;3.4102,-1.8781,.4585;-1.6998,.7266,1.5161;-3.6548,.7336,.1402;4.3449,-.8933,.5024;3.7517,2.9605,-.738;-2.0159,1.9861,1.9938;-3.9801,1.9987,.6004;-3.1542,2.6189,1.5232;3.7268,3.5618,.6444;-2.0943,-1.9538,.8086;3.5771,-2.8818,.818;4.738,2.5838,-1.0047;3.4483,3.687,-1.4873;-1.3813,2.4677,2.7245;-4.8755,2.4921,.2497;-3.4067,3.6045,1.8891;4.0371,2.8557,1.413;4.4225,4.401,.666;2.7375,3.9429,.8954; 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" 396.1402031999998 AuxInfo=1/0/N:25,21,24,22,23,17,18,19,20,14,16,13,15,1,2,4,12,11,10,9,8,6,7,5,3/E:(4,5)(7,8)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,22.1,23.1/rA:35nClClSFOO1O1NNN2N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s3;s3;;s3;s8;;;s3s10s11;s8s11;s5s8s12;s9;s14;s1s16;s2s16;s4s12s17;s5;s18;s19;s22s23;s21;s9;s17;s21;s21;s22;s23;s24;s25;s25;s25;/rC:-.2992,-.0707,2.1346;-4.7223,-.0575,-.9533;-1.3873,-1.4665,-1.2898;5.5425,-1.1473,1.0035;2.7747,1.897,-.8762;-1.5153,-2.8723,-1.6017;-1.7798,-.4332,-2.2208;2.0511,-.1958,-.5415;-2.2114,-1.2206,.1143;.8309,.0067,-1.0522;1.0582,-2.1326,-.3239;4.1936,.362,.0831;.3139,-1.1779,-.8792;2.1856,-1.4885,-.1018;3.0603,.7151,-.429;-2.5021,.0772,.5757;3.4102,-1.8781,.4585;-1.6998,.7266,1.5161;-3.6548,.7336,.1402;4.3449,-.8933,.5024;3.7517,2.9605,-.738;-2.0159,1.9861,1.9938;-3.9801,1.9987,.6004;-3.1542,2.6189,1.5232;3.7268,3.5618,.6444;-2.0943,-1.9539,.8086;3.5771,-2.8818,.818;4.738,2.5838,-1.0047;3.4483,3.687,-1.4873;-1.3814,2.4677,2.7245;-4.8755,2.4921,.2497;-3.4067,3.6045,1.8891;4.0371,2.8557,1.413;4.4225,4.401,.666;2.7375,3.9429,.8954; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S F O N C H 2.3800 2.4900 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 1904 GEPOL Volume 2530.6782 GEPOL Surface-area 1286.3129 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2419.40497280 2843.54216307 -5262.94713587 -8982.75702278 3719.80988691 -0.04564844 -4832.40280214 2412.99782934 2.00265526 102.999899472232 102.999899472232 205.999798944463 -162.346822580929 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.6705 -2765.4832 -2426.7826 -675.4665 -525.3833 -523.9516 -523.9464 -396.0668 -394.1448 -394.0350 -393.2253 -393.0532 -284.5446 -283.7609 -282.7291 -282.4844 -282.0038 -281.9466 -281.7813 -281.3508 -280.3694 -280.2946 -280.2770 -280.2616 -279.3321 -260.9422 -260.7556 -224.4149 -199.7783 -199.5942 -199.5433 -199.5319 -199.3551 -199.3436 -168.7542 -168.7103 -168.6846 -37.5878 -34.8024 -34.4127 -33.5918 -31.3832 -30.4181 -29.7566 -29.0162 -27.8722 -27.4584 -27.2912 -25.9866 -25.4014 -24.3556 -24.0537 -23.3505 -23.0430 -21.9794 -21.7787 -20.7517 -20.2405 -19.9810 -19.7282 -19.4386 -18.6535 -18.3142 -18.0738 -17.8882 -17.5852 -17.1713 -16.7580 -16.5135 -16.4983 -16.3322 -15.9019 -15.7380 -15.5877 -15.3917 -15.2154 -14.8217 -14.4927 -14.4582 -14.0543 -13.5814 -13.4257 -13.1614 -13.1275 -13.0564 -13.0335 -12.8644 -12.6563 -12.4904 -12.2217 -12.0924 -11.9948 -11.8843 -11.7027 -11.5809 -11.5552 -11.4907 -11.4236 -11.1648 -10.6974 -9.5697 -9.2908 -9.0975 0.3808 0.9137 1.0095 1.0781 2.3060 2.3453 3.2837 3.5287 3.6831 4.0675 4.1421 4.3335 4.5048 4.5385 4.6099 4.6897 4.8578 5.1566 5.1863 5.2773 5.4195 5.5472 5.5735 5.5952 5.7608 5.9609 6.0058 6.2197 6.5880 6.6687 6.7346 6.9788 7.1551 7.3922 7.5295 7.5957 7.6365 7.7566 7.8763 8.1385 8.2618 8.2947 8.4126 8.5991 8.6183 8.8001 8.9413 9.0337 9.1369 9.2522 9.3412 9.4516 9.6863 9.7541 9.8178 9.9901 10.0781 10.2529 10.3624 10.4358 10.6103 10.6350 10.8639 10.9516 11.0765 11.2403 11.3342 11.4919 11.6554 11.7131 11.7568 11.9308 12.0398 12.0811 12.2089 12.3747 12.4567 12.5724 12.6319 12.7817 13.0290 13.1352 13.3343 13.3636 13.4784 13.5226 13.6820 13.7995 13.9157 14.0126 14.0674 14.0964 14.2221 14.3331 14.4868 14.5384 14.8135 14.9174 14.9939 15.0469 15.1385 15.2288 15.4827 15.4960 15.7401 15.7537 15.9581 16.1305 16.3028 16.4749 16.4900 16.6580 16.9619 17.0579 17.3257 17.4087 17.4805 17.6671 17.7537 17.7637 17.8553 18.1549 18.2998 18.3998 18.8037 18.8260 18.8693 19.0860 19.2259 19.3052 19.5831 19.7320 19.8264 19.9399 20.1372 20.3375 20.5489 20.5724 20.7427 20.8418 20.9826 21.0431 21.2981 21.4182 21.6167 21.8482 21.9169 22.1424 22.2324 22.4370 22.5392 22.7726 22.9462 23.1505 23.3401 23.5481 23.6539 23.7818 23.9247 24.0802 24.2912 24.3213 24.4404 24.4585 24.7858 24.9778 25.0395 25.4148 25.5611 25.6830 25.7908 25.9182 25.9725 26.1378 26.1657 26.4294 26.6535 26.8755 27.1331 27.4055 27.5543 27.7692 27.8770 28.0402 28.1725 28.2669 28.5817 28.7153 28.9626 29.0761 29.1639 29.2154 29.4622 29.9231 30.0335 30.1027 30.5509 30.6161 30.6634 30.8699 31.0304 31.5476 31.5813 31.9000 32.2925 32.3571 32.5586 32.6349 32.6823 32.9187 33.3475 33.5263 33.7861 33.9805 34.2733 34.4146 34.6117 34.9225 35.1174 35.4368 35.4614 35.6100 35.6904 35.7812 36.1119 36.4577 36.5851 36.6460 36.9252 37.1011 37.3533 37.4840 37.7498 37.9024 38.0860 38.1108 38.3818 38.5445 38.6714 38.9821 39.1128 39.3781 39.6695 39.8998 39.9982 40.1044 40.1838 40.4378 40.4767 40.7502 40.9766 41.1362 41.2445 41.4820 41.5342 41.5701 41.9261 41.9878 42.2594 42.5469 42.7726 42.8488 42.8944 43.1235 43.4181 43.6170 43.6356 43.9319 44.1549 44.3722 44.5033 44.6396 44.9188 45.0296 45.1291 45.3237 45.4939 45.6869 45.8617 46.0869 46.3057 46.3539 46.4100 46.8789 46.8905 47.1995 47.2823 47.5050 47.7214 47.9116 48.1443 48.3345 48.7637 49.0359 49.1171 49.3454 49.6563 49.9370 50.0260 50.1174 50.3188 50.4754 50.6258 50.8541 51.0450 51.0922 51.3831 51.6450 51.9568 52.0982 52.2463 52.4881 52.5302 52.8679 53.1268 53.3965 53.4496 53.8005 54.1682 54.3276 54.3944 54.6647 54.8124 55.0603 55.2763 55.4143 55.7304 55.8713 56.0622 56.4357 56.6594 57.0035 57.0090 57.2042 57.4288 57.5695 58.0976 58.2423 58.4039 58.4569 58.8340 59.1194 59.4664 59.5017 59.7537 59.8555 60.1567 60.3211 60.4077 60.5703 60.7442 61.0568 61.3207 61.4236 61.5939 61.8099 62.1714 62.4894 62.6407 62.8750 63.0212 63.1038 63.1880 63.6312 63.7618 64.0205 64.1996 64.4024 64.5801 64.7714 64.9897 65.0206 65.2377 65.4285 65.7529 66.1006 66.2207 66.3185 66.3561 66.5349 66.9848 67.1424 67.2677 67.3890 67.6371 67.8023 67.8715 68.1262 68.3917 68.5860 68.6516 69.0046 69.1473 69.2634 69.5514 69.7887 70.1202 70.3202 70.4810 70.8420 71.1073 71.3354 71.6163 72.2907 72.7650 72.9974 73.0710 73.3500 73.6086 73.8182 73.9652 74.1757 74.7102 75.2877 75.7350 76.1003 76.2278 76.2755 77.0701 77.2289 77.7659 77.8939 78.2065 78.6350 78.7348 78.8946 79.0578 79.1550 79.1731 79.5050 79.6713 79.9693 80.0466 80.4521 80.6954 80.8375 80.9618 81.0695 81.2648 81.6070 81.7861 81.8407 81.9801 82.0496 82.1384 82.2034 82.3294 82.4564 82.7821 82.8532 83.1607 83.2678 83.4992 83.5342 83.9125 83.9429 84.1083 84.2304 84.4004 84.7540 84.9704 85.0650 85.2454 85.3565 85.4811 85.7365 85.8092 86.0931 86.4450 86.6273 86.7740 86.8824 86.9890 87.1347 87.3863 87.7186 87.8032 88.0179 88.1479 88.3766 88.5212 88.5868 88.7273 88.9752 89.0103 89.2396 89.3150 89.4447 89.5441 89.7213 89.8855 90.0670 90.2018 90.4471 90.5835 90.6558 91.0482 91.3889 91.4625 91.7308 91.9296 92.1901 92.2842 92.5379 92.8218 93.0349 93.1490 93.3728 93.5368 93.6212 93.6708 94.0844 94.1542 94.2770 94.4874 94.7660 94.9533 95.0148 95.3713 95.7012 95.7808 96.0742 96.1727 96.2822 96.5221 96.7892 97.0194 97.1741 97.4695 97.7506 97.8521 97.9506 98.2275 98.4679 98.8999 99.0903 99.3796 99.4765 99.6918 99.9937 100.2639 100.4547 100.7889 101.0039 101.1237 101.4387 101.6820 101.7265 102.0182 102.1604 102.5988 102.8077 103.2098 103.8090 104.2488 104.7315 104.8385 104.9202 105.1682 105.2828 105.3541 105.5435 105.8515 105.9236 106.0416 106.1762 106.3640 106.6906 106.8054 107.0892 107.3686 107.7971 107.8313 108.1398 108.3103 108.5009 108.6572 108.9340 109.1202 109.2262 109.5844 109.7659 109.9256 110.4479 110.6698 110.9843 111.2098 111.5253 111.6145 111.9215 112.1452 112.5282 112.6450 113.0587 113.1294 113.4832 113.4982 113.6054 114.0311 114.2677 114.4745 114.6994 115.0171 115.3348 115.6951 115.9647 116.1926 116.2362 116.4100 116.6396 116.9921 117.2646 117.4782 117.8396 117.9209 118.1611 118.2449 118.5479 118.7975 119.5220 119.7524 119.9155 120.0193 120.1023 120.2174 120.4406 120.9288 121.3785 121.5751 122.0845 122.2335 123.2338 123.3438 124.1714 124.6718 125.4157 125.8570 126.0864 126.4003 126.5539 126.8624 127.1586 127.4754 127.8982 128.2314 128.6994 128.9293 129.0839 129.8718 130.1638 130.2347 130.6550 130.8800 130.9784 131.9276 132.0614 132.1553 132.9974 133.3634 133.4800 133.6114 133.8898 134.0665 134.3283 134.5218 134.5657 134.7883 135.0620 135.4333 135.5725 135.7231 135.7765 136.5241 137.4069 137.9369 138.0031 138.2336 138.5391 138.6209 139.1466 139.4864 140.2873 140.5937 141.2529 141.5242 141.7743 141.7851 141.9981 142.1189 142.2421 142.4824 142.5575 143.0958 143.4216 143.8142 144.0207 144.2196 144.3548 144.5137 144.7485 145.0522 145.1790 145.2984 145.6380 145.7331 146.0091 146.1065 146.3330 146.5104 146.7978 147.2301 147.5354 147.9146 147.9915 148.1286 148.4296 148.5880 148.7566 148.9920 149.3366 149.5769 150.5462 150.8188 151.2048 151.6735 151.7311 152.1518 152.7140 152.9154 153.0252 153.4419 153.6800 153.8537 154.0941 154.4933 154.6327 154.7841 155.5338 156.2304 156.5148 156.6263 156.9663 157.3041 157.5094 157.8647 158.2735 158.8486 159.4509 159.8488 160.8509 161.6610 162.0151 163.0506 163.6786 164.5315 165.0768 165.4874 167.9575 168.2175 168.6953 170.2055 172.4157 173.4921 174.1563 175.1556 176.3599 176.5736 177.1617 177.4093 178.2719 182.1718 184.6215 184.6818 185.4320 186.1293 187.2008 187.5093 188.9687 189.0984 189.3607 190.4994 190.8325 191.2263 192.1861 192.6663 195.6029 196.2635 196.7012 199.8211 202.1095 205.5808 206.1555 206.3601 212.6411 213.0906 216.1929 222.1421 223.3361 223.6763 224.0159 224.2875 224.6625 227.7513 227.8500 229.2050 229.5501 230.9592 234.3829 240.6453 246.3591 247.3258 260.2747 263.4170 276.0899 295.1923 296.7054 298.2744 299.4193 312.8603 313.1761 609.7855 618.2421 623.7106 626.9171 630.5841 631.1965 634.2392 634.5879 637.0094 638.7396 645.1657 646.5540 646.9137 650.3316 715.0077 718.3385 881.5260 886.8418 888.7153 894.4915 903.3412 1192.3019 1199.2951 1209.3990 1561.7265 -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 31 32 33 34 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.063647 -0.058044 0.873186 -0.178765 -0.272332 -0.505588 -0.495308 0.167300 -0.232050 -0.294826 -0.323821 -0.374496 0.061004 0.196388 0.464949 0.243634 -0.271208 -0.053704 -0.045399 0.367872 0.056362 -0.086999 -0.079543 -0.168425 -0.257399 0.201191 0.160170 0.101197 0.120051 0.150884 0.146158 0.166344 0.091649 0.100160 0.093053 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 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H 17.0636 17.0580 15.1268 9.1788 8.2723 8.5056 8.4953 6.8327 7.2321 7.2948 7.3238 7.3745 5.9390 5.8036 5.5351 5.7564 6.2712 6.0537 6.0454 5.6321 5.9436 6.0870 6.0795 6.1684 6.2574 0.7988 0.8398 0.8988 0.8799 0.8491 0.8538 0.8337 0.9084 0.8998 0.9069 17.0000 17.0000 16.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0636 -0.0580 0.8732 -0.1788 -0.2723 -0.5056 -0.4953 0.1673 -0.2321 -0.2948 -0.3238 -0.3745 0.0610 0.1964 0.4649 0.2436 -0.2712 -0.0537 -0.0454 0.3679 0.0564 -0.0870 -0.0795 -0.1684 -0.2574 0.2012 0.1602 0.1012 0.1201 0.1509 0.1462 0.1663 0.0916 0.1002 0.0931 1.2690 1.2621 5.8366 1.1189 2.2015 2.0031 1.9960 3.3971 3.0417 2.8685 3.1030 3.0033 4.2147 4.0371 4.1575 3.5572 3.9031 4.0165 4.0570 4.2163 3.8102 3.9188 3.9237 3.9532 3.9342 1.0119 1.0058 1.0095 0.9924 1.0002 1.0042 0.9856 1.0098 1.0060 1.0044 1.2690 1.2621 5.8366 1.1189 2.2015 2.0031 1.9960 3.3971 3.0417 2.8685 3.1030 3.0033 4.2147 4.0371 4.1575 3.5572 3.9031 4.0165 4.0570 4.2163 3.8102 3.9188 3.9237 3.9532 3.9342 1.0119 1.0058 1.0095 0.9924 1.0002 1.0042 0.9856 1.0098 1.0060 1.0044 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0742 1.1016 1.8816 1.8441 1.0905 0.8928 1.1152 1.3008 0.8332 1.0091 1.1661 1.1514 0.8541 0.9446 1.6160 1.4131 1.5487 1.4895 1.3659 1.1594 1.3000 1.3018 1.5915 0.9619 1.3929 1.3932 0.9657 0.9902 0.9784 1.4086 0.9741 1.4077 0.9769 0.9786 0.9885 0.9803 0.9867 0 17 1 18 2 5 2 6 2 8 2 12 3 19 4 14 4 20 7 9 7 13 7 14 8 15 8 25 9 12 10 12 10 13 11 14 11 19 13 16 15 17 15 18 16 19 16 26 17 21 18 22 20 24 20 27 20 28 21 23 21 29 22 23 22 30 23 31 24 32 24 33 24 34 -0.020048322 -2419.425021123586 11.97667 -10.20957 1.76710 21.12280 -18.12344 2.99936 4.02581 -1.26187 2.76394 4.44502 11.29833