Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 35 36 37 38 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 311.0786999999998 AuxInfo=1/0/N:10,11,15,9,20,18,19,14,8,13,21,17,16,12,7,2,1,6,5,4,3/E:(1,2)/CRV:5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,18.1,20.1/rA:39nClClOO1NN1CCCCCC3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8;s4s5;s3s12;s6s7;s13;s3;s1s16;s16;s17;s18;s2s19s20;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s15;s15;s18;s19;s20;/rC:1.3621,-2.3142,-1.816;4.0295,2.2539,-.8593;.3765,-1.998,.845;-1.7012,.1045,2.6906;-1.8676,-.4444,.5;-1.0648,2.812,.6888;-2.563,.7514,.0423;-2.6275,.6894,-1.5121;-3.944,.9084,.6814;-3.0781,2.0033,-2.1373;-3.5159,-.4528,-1.9953;-1.4143,-.6222,1.751;-.5035,-1.8353,1.9495;-1.7279,1.9111,.4146;-1.3084,-3.1127,2.0747;1.2181,-.9911,.5289;1.7792,-1.0235,-.7496;1.5513,.0636,1.3708;2.6497,-.0396,-1.1807;2.4149,1.0628,.9463;2.957,1.0061,-.3237;-1.6028,.495,-1.8475;-1.5278,-1.0646,-.2225;-4.4732,1.7569,.2497;-4.5333,.0097,.5077;-3.8766,1.069,1.7543;-2.4347,2.8419,-1.8695;-3.0483,1.9117,-3.2232;-4.1021,2.2595,-1.8624;-3.4293,-.5384,-3.0786;-3.2428,-1.4225,-1.5773;-4.5664,-.2714,-1.7662;.0591,-1.6695,2.8725;-.6512,-3.9541,2.292;-1.8654,-3.3289,1.1632;-2.0171,-3.0226,2.8969;1.1581,.1277,2.3763;3.0691,-.0856,-2.1765;2.6587,1.8742,1.6177; 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 1231 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 925 ENuc 2036.7292139369 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 7.566e-06 Time for diagonalization 0.372 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 0.571 sec 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 311.0786999999998 AuxInfo=1/0/N:10,11,15,9,20,18,19,14,8,13,21,17,16,12,7,2,1,6,5,4,3/E:(1,2)/CRV:5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,18.1,20.1/rA:39nClClOO1NN1CCCCCC3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8;s4s5;s3s12;s6s7;s13;s3;s1s16;s16;s17;s18;s2s19s20;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s15;s15;s18;s19;s20;/rC:1.3621,-2.3142,-1.816;4.0295,2.2539,-.8593;.3765,-1.998,.845;-1.7012,.1045,2.6906;-1.8676,-.4444,.5;-1.0648,2.812,.6888;-2.563,.7514,.0423;-2.6275,.6894,-1.5121;-3.944,.9084,.6814;-3.0781,2.0033,-2.1373;-3.5159,-.4528,-1.9953;-1.4143,-.6222,1.751;-.5035,-1.8353,1.9495;-1.7279,1.9111,.4146;-1.3084,-3.1127,2.0747;1.2181,-.9911,.5289;1.7792,-1.0235,-.7496;1.5513,.0636,1.3708;2.6497,-.0396,-1.1807;2.4149,1.0628,.9463;2.957,1.0061,-.3237;-1.6028,.495,-1.8475;-1.5278,-1.0646,-.2225;-4.4732,1.7569,.2497;-4.5333,.0097,.5077;-3.8766,1.069,1.7543;-2.4347,2.8419,-1.8695;-3.0483,1.9117,-3.2232;-4.1021,2.2595,-1.8624;-3.4293,-.5384,-3.0786;-3.2428,-1.4225,-1.5773;-4.5664,-.2714,-1.7662;.0591,-1.6695,2.8725;-.6512,-3.9541,2.292;-1.8654,-3.3289,1.1632;-2.0171,-3.0226,2.8969;1.1581,.1277,2.3763;3.0691,-.0856,-2.1765;2.6587,1.8742,1.6177; 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" 311.0786999999998 AuxInfo=1/0/N:10,11,15,9,20,18,19,14,8,13,21,17,16,12,7,2,1,6,5,4,3/E:(1,2)/CRV:5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,18.1,20.1/rA:39nClClOO1NN1CCCCCC3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8;s4s5;s3s12;s6s7;s13;s3;s1s16;s16;s17;s18;s2s19s20;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s15;s15;s18;s19;s20;/rC:1.3621,-2.3142,-1.816;4.0295,2.2539,-.8593;.3765,-1.998,.845;-1.7012,.1045,2.6906;-1.8676,-.4444,.5;-1.0648,2.812,.6888;-2.563,.7514,.0423;-2.6275,.6894,-1.5121;-3.944,.9084,.6814;-3.0781,2.0033,-2.1373;-3.5159,-.4528,-1.9953;-1.4143,-.6222,1.751;-.5035,-1.8353,1.9495;-1.7279,1.9111,.4146;-1.3084,-3.1127,2.0747;1.2181,-.9911,.5289;1.7792,-1.0235,-.7496;1.5513,.0636,1.3708;2.6497,-.0396,-1.1807;2.4149,1.0628,.9463;2.957,1.0061,-.3237;-1.6028,.495,-1.8475;-1.5278,-1.0646,-.2225;-4.4732,1.7569,.2497;-4.5333,.0097,.5077;-3.8766,1.069,1.7543;-2.4347,2.8419,-1.8695;-3.0483,1.9117,-3.2232;-4.1021,2.2595,-1.8624;-3.4293,-.5384,-3.0786;-3.2428,-1.4225,-1.5773;-4.5664,-.2714,-1.7662;.0591,-1.6695,2.8725;-.6512,-3.9541,2.292;-1.8654,-3.3289,1.1632;-2.0171,-3.0226,2.8969;1.1581,.1277,2.3763;3.0691,-.0856,-2.1765;2.6587,1.8742,1.6177; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 2243 GEPOL Volume 2409.2367 GEPOL Surface-area 1333.7456 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1762.90608734 2036.72921394 -3799.63530128 -6465.34610715 2665.71080587 -0.04055995 -3520.72944087 1757.82335353 2.00289149 85.999962523559 85.999962523559 171.999925047117 -124.072315029582 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 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 -2765.4419 -2765.3472 -524.7231 -523.0115 -393.5860 -392.6794 -282.9409 -282.2673 -281.9803 -281.7171 -281.6751 -281.5658 -281.0478 -280.3787 -280.2163 -280.2011 -280.1500 -279.5022 -279.5020 -279.2239 -279.2023 -260.7092 -260.6187 -199.5474 -199.4533 -199.3108 -199.2973 -199.2180 -199.2119 -33.0875 -32.0975 -29.3173 -28.1406 -28.0787 -27.1817 -25.9368 -25.7868 -24.7780 -23.7826 -23.7166 -22.8563 -21.8406 -21.6934 -21.0872 -20.0889 -19.6549 -19.4735 -18.6986 -18.1736 -17.7509 -16.8885 -16.5891 -16.2363 -16.0131 -15.5731 -15.3641 -15.2298 -14.8106 -14.6935 -14.5311 -14.3462 -13.9068 -13.7279 -13.6329 -13.6041 -13.4103 -13.2802 -13.1318 -13.1118 -12.9898 -12.7893 -12.6885 -12.5697 -12.3190 -12.1326 -11.9219 -11.8225 -11.7505 -11.4443 -11.3576 -11.3153 -11.1849 -10.2934 -10.1249 -9.5393 -8.6151 1.0656 1.5102 2.0770 2.5433 2.8009 2.9083 3.0198 3.6847 3.7874 3.8961 4.0085 4.5334 4.5903 4.7253 4.7528 4.9592 5.0762 5.3435 5.4517 5.5491 5.6210 5.7248 5.8479 5.9345 6.0069 6.1512 6.3042 6.3198 6.6011 6.7137 6.9466 6.9913 7.0387 7.3655 7.4388 7.5325 7.5954 7.8735 8.0116 8.0840 8.2608 8.3868 8.5696 8.6464 8.6812 8.7603 9.0069 9.2853 9.3654 9.4137 9.5111 9.7058 9.7660 9.9423 10.0423 10.1634 10.2827 10.3979 10.6633 10.7737 10.8757 11.1217 11.2164 11.3103 11.4621 11.6445 11.6988 11.7471 11.9681 12.0588 12.0990 12.2854 12.3125 12.3922 12.4842 12.7170 12.8749 13.0110 13.1352 13.2902 13.3184 13.4000 13.4551 13.5901 13.6969 13.7951 13.9122 13.9834 14.1678 14.2145 14.3374 14.4670 14.4879 14.5554 14.6009 14.7385 14.8332 14.9947 15.0676 15.1882 15.2777 15.3059 15.6615 15.7973 15.9013 16.0387 16.1439 16.2665 16.3454 16.5233 16.5925 16.8077 16.9635 17.0046 17.0999 17.4704 17.5842 17.6574 17.7954 17.8897 18.1184 18.3640 18.4659 18.5474 18.8581 18.9732 19.1253 19.4348 19.6155 19.9262 20.0076 20.1258 20.2898 20.4544 20.5892 20.7413 20.8609 21.1888 21.3307 21.5495 21.5973 21.9474 22.0780 22.2497 22.5274 22.5992 22.6709 23.0269 23.0718 23.2675 23.4635 23.5595 23.6962 23.9326 24.0425 24.1268 24.4632 24.6390 24.9411 24.9905 25.1586 25.4779 25.5562 25.7670 25.8861 26.0305 26.0848 26.4333 26.5669 26.8228 27.1981 27.4292 27.5281 27.6901 27.8041 27.9128 28.1655 28.3315 28.4877 28.7665 28.8310 29.0355 29.2313 29.2817 29.3701 29.4456 29.5858 29.6692 29.8917 30.0522 30.3105 30.4823 30.6040 30.7791 30.9229 30.9532 31.3253 31.3855 31.5144 31.9271 32.0516 32.0766 32.5368 32.7655 32.9482 33.0918 33.1820 33.5850 33.7491 33.9520 34.0680 34.1136 34.4676 34.5128 34.9410 35.1489 35.1970 35.6114 35.7334 35.8321 35.9052 36.0820 36.2344 36.4268 36.7145 36.8191 37.0810 37.2310 37.4216 37.5750 37.7678 37.9012 38.0384 38.1435 38.3604 38.5532 38.5892 38.8485 38.8876 39.0219 39.1422 39.3300 39.5960 39.7584 39.8915 39.9728 40.4081 40.4829 40.8776 40.9152 41.1515 41.3802 41.5688 41.8064 41.9597 42.0809 42.2076 42.3247 42.3962 42.6096 42.7460 42.8942 43.1988 43.3752 43.4647 43.7296 43.9233 44.0294 44.2355 44.2468 44.6715 44.7253 44.8696 44.9039 44.9674 45.2268 45.4351 45.7538 45.9609 46.1361 46.3105 46.3763 46.5249 46.6571 46.9797 47.0524 47.2150 47.5144 47.5712 47.9309 48.1911 48.3676 48.5039 48.8080 49.0279 49.2483 49.3579 49.7589 49.9363 50.0357 50.3147 50.6725 50.9292 51.0472 51.2828 51.4454 51.7968 51.8755 51.9672 52.2277 52.3487 52.6810 52.7149 52.8502 52.9760 53.1622 53.2602 53.7264 54.0782 54.1275 54.4082 54.6923 54.9215 55.4409 55.6018 55.9730 56.3056 56.3972 57.1049 57.2267 57.3656 57.5683 57.8765 58.0050 58.1197 58.3014 58.4067 58.7922 59.0324 59.1600 59.3858 59.4805 59.6255 59.8072 59.9624 60.1875 60.3592 60.5467 61.1468 61.1563 61.3608 61.5674 61.6568 62.0956 62.4659 62.7776 62.8974 63.0465 63.0905 63.2921 63.7591 63.7918 64.2040 64.3746 64.5476 64.8396 65.1318 65.3425 65.4593 65.5344 65.7128 66.0462 66.3419 66.6400 66.7652 66.9497 67.3952 67.7935 68.3369 68.5511 69.1367 69.2424 69.4552 69.5694 70.0287 70.1957 70.5958 71.0023 71.2410 71.5004 71.8665 72.1409 72.5549 73.0921 73.3430 73.5479 73.6178 73.8946 73.9737 74.5228 74.5917 74.7680 75.0493 75.0940 75.4232 75.7121 76.0231 76.3189 76.5166 76.9266 77.1418 77.3026 77.9119 78.0211 78.1025 78.3222 78.5103 78.8046 78.9296 79.0123 79.2619 79.3895 79.5186 79.6309 79.7837 79.8483 80.0597 80.1911 80.2707 80.6007 80.6914 80.9129 81.3125 81.3429 81.5495 81.6150 81.9326 82.0261 82.2172 82.4688 82.5433 82.6330 82.8546 83.0637 83.2740 83.4832 83.5472 83.6680 83.8520 83.8954 84.1638 84.3314 84.4890 84.6010 85.1392 85.2262 85.3018 85.5743 85.7959 85.9771 86.2017 86.2816 86.4230 86.6889 86.8128 87.0607 87.1465 87.2217 87.4958 87.7188 87.7805 87.9355 88.0385 88.3224 88.4729 88.6928 89.1232 89.2493 89.3506 89.6430 89.7015 89.7436 89.9450 89.9983 90.3293 90.6218 90.7805 90.9629 91.0433 91.1557 91.2780 91.4473 91.6996 91.9473 92.0845 92.3870 92.4767 92.7437 92.8062 93.0094 93.2029 93.5225 93.7431 93.8792 93.9955 94.0099 94.1770 94.3922 94.4807 94.6404 95.0282 95.2471 95.3464 95.6703 95.7408 95.8800 95.9886 96.1782 96.2448 96.2879 96.6112 96.9662 97.0138 97.1304 97.3069 97.5760 97.7980 97.9040 98.1896 98.2377 98.3993 98.6411 98.7528 99.0531 99.2525 99.4172 99.5774 99.7127 100.0576 100.1181 100.3980 100.4766 100.8157 100.9440 101.1557 101.5832 101.8051 101.9230 102.0910 102.2522 102.4818 102.8550 103.2252 103.4735 103.4794 103.8145 104.0233 104.2081 104.3036 104.6289 104.9234 105.1879 105.3842 105.4015 105.6479 105.8838 106.0058 106.1599 106.5561 106.7057 106.8627 107.0681 107.2755 107.6648 107.7985 108.0508 108.1886 108.6005 108.8556 109.1541 109.4250 109.5767 109.6877 109.9442 110.1311 110.2415 110.4953 110.6864 110.8416 110.9349 110.9699 111.3973 111.6338 111.8756 112.1437 112.2151 112.6834 112.7840 112.9592 113.2393 113.2554 113.5594 113.8808 113.9373 113.9555 114.2897 114.4573 114.6064 114.7581 114.8545 115.1096 115.3360 115.5061 115.6647 115.7334 115.8466 115.9942 116.2208 116.4136 116.5881 116.9912 117.0413 117.2437 117.3638 117.6475 117.7325 117.9169 118.2597 118.4933 118.8211 118.8954 119.0470 119.3120 119.4318 119.5752 119.8657 120.0296 120.2498 120.5610 120.7981 120.9285 121.2701 121.4918 121.6198 121.8315 122.1914 122.2968 122.4815 123.0891 123.3775 123.4696 123.9172 124.1339 124.2938 124.6345 124.8385 125.5754 125.8544 126.0570 126.6138 127.0374 127.2069 127.5157 127.7862 127.9390 128.1173 128.6576 129.0560 129.0815 129.5433 129.6175 129.8337 129.8894 130.1050 130.3312 130.5608 130.7941 130.9883 131.2109 131.6865 131.8716 132.1813 132.4010 132.5924 132.7222 132.9192 133.0874 133.3865 133.7659 134.0525 134.3410 134.5953 134.8771 135.3712 135.5271 135.7748 136.0522 136.1169 136.2757 137.1569 137.3649 137.8302 137.9288 138.5638 139.3469 139.7319 140.6080 140.8683 141.2967 141.8143 141.9456 142.1158 142.3279 142.7305 142.8562 143.2019 143.7317 143.9713 144.4098 144.5365 144.8048 145.0617 145.4263 146.0679 146.2610 146.4496 146.5811 146.7726 147.1476 147.2707 147.7696 147.8854 148.1115 148.5214 148.7941 148.9937 149.1851 149.5315 149.6091 150.0462 150.3029 150.6356 151.1156 151.3488 151.5356 151.7929 152.0109 152.1539 152.8917 153.0960 153.5122 153.7679 153.8145 154.0973 154.3827 154.6870 155.4253 155.7692 156.1081 156.3175 156.7375 157.2549 157.3643 157.6498 157.9676 157.9956 158.3288 158.6417 159.1298 159.3371 160.1273 160.2478 160.5640 161.3335 161.9126 162.2657 163.6057 164.5633 165.3997 166.0035 167.2758 167.7046 171.0266 171.3088 171.8635 172.2121 173.5362 177.6895 178.4969 178.9164 180.9123 184.4215 184.8185 187.9167 189.0280 189.7157 190.1786 194.1926 196.2800 199.1760 203.6428 207.7158 221.6024 222.0918 222.9202 223.4280 223.4694 223.8432 227.4266 227.8783 229.0153 230.2946 294.8923 295.3553 297.2938 298.1965 312.4668 313.2495 612.7143 622.7762 627.7505 630.7843 631.2967 632.7277 634.5290 635.0673 644.2755 644.9540 646.2308 647.7719 649.0773 650.3469 651.0061 712.3258 715.1014 879.8061 905.0829 1201.4169 1215.9068 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 35 36 37 38 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.080905 -0.092288 -0.333572 -0.517341 -0.197092 -0.102815 0.439609 0.049531 -0.329562 -0.299155 -0.303179 0.287890 0.179513 -0.316031 -0.284566 0.275120 -0.054947 -0.175200 -0.084544 -0.177799 0.067402 0.068853 0.174741 0.122157 0.115481 0.119946 0.095339 0.101946 0.092686 0.105909 0.097238 0.095262 0.120117 0.108238 0.104528 0.107939 0.144832 0.125636 0.149085 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 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 17.0809 17.0923 8.3336 8.5173 7.1971 7.1028 5.5604 5.9505 6.3296 6.2992 6.3032 5.7121 5.8205 6.3160 6.2846 5.7249 6.0549 6.1752 6.0845 6.1778 5.9326 0.9311 0.8253 0.8778 0.8845 0.8801 0.9047 0.8981 0.9073 0.8941 0.9028 0.9047 0.8799 0.8918 0.8955 0.8921 0.8552 0.8744 0.8509 17.0000 17.0000 8.0000 8.0000 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 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0809 -0.0923 -0.3336 -0.5173 -0.1971 -0.1028 0.4396 0.0495 -0.3296 -0.2992 -0.3032 0.2879 0.1795 -0.3160 -0.2846 0.2751 -0.0549 -0.1752 -0.0845 -0.1778 0.0674 0.0689 0.1747 0.1222 0.1155 0.1199 0.0953 0.1019 0.0927 0.1059 0.0972 0.0953 0.1201 0.1082 0.1045 0.1079 0.1448 0.1256 0.1491 1.2317 1.2095 2.0742 1.9841 3.2367 3.1101 3.8685 3.8440 3.9236 3.9432 3.9437 4.0940 3.7599 4.0646 3.9631 3.8104 3.9226 3.8734 4.0086 4.0024 3.8546 1.0163 1.0274 1.0006 0.9965 1.0215 1.0110 1.0014 1.0025 1.0026 1.0065 0.9980 1.0077 1.0052 1.0046 1.0056 1.0181 1.0189 1.0026 1.2317 1.2095 2.0742 1.9841 3.2367 3.1101 3.8685 3.8440 3.9236 3.9432 3.9437 4.0940 3.7599 4.0646 3.9631 3.8104 3.9226 3.8734 4.0086 4.0024 3.8546 1.0163 1.0274 1.0006 0.9965 1.0215 1.0110 1.0014 1.0025 1.0026 1.0065 0.9980 1.0077 1.0052 1.0046 1.0056 1.0181 1.0189 1.0026 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0771 1.0073 0.8852 1.1076 1.8353 0.9092 1.2770 0.9500 3.0610 0.9513 0.9228 0.9163 0.9426 0.9365 0.9776 0.9776 0.9874 0.9743 0.9898 0.9925 0.9870 0.9956 0.9891 0.9898 0.9130 0.9482 1.0219 0.9941 0.9800 0.9812 1.2802 1.3186 1.4257 1.4216 0.9765 1.3694 0.9683 1.3912 0.9791 0 16 1 20 2 12 2 15 3 11 4 6 4 11 4 22 5 13 6 7 6 8 6 13 7 9 7 10 7 21 8 23 8 24 8 25 9 26 9 27 9 28 10 29 10 30 10 31 11 12 12 14 12 32 14 33 14 34 14 35 15 16 15 17 16 18 17 19 17 36 18 20 18 37 19 20 19 38 -0.023362208 -1762.929449545910 -39.42911 37.73629 -1.69282 -2.82581 0.57835 -2.24746 1.92466 -3.15088 -1.22622 3.06926 7.80144