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 39 40 Cl O O 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 H H H H 1 2 2 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 5 5 5 5 261.61899999999986 AuxInfo=1/0/N:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.9834,1.5161,2.2387;-2.3206,-.2065,-1.0231;-1.111,2.2671,.9129;-.3244,.266,.1926;.7734,-.5108,-.2845;1.3674,-1.4564,.5546;1.2202,-.3201,-1.5998;-1.6485,-.3386,.1848;.8871,-1.7333,1.9542;2.4423,-2.1928,.062;-3.345,.7836,-1.0872;2.2976,-1.0719,-2.0487;-.1781,1.5574,.6086;2.9091,-2.0024,-1.2235;.5585,.6654,-2.5183;.2182,-3.1013,2.0828;-3.5046,1.1671,-2.546;-4.6423,.2402,-.5066;1.243,2.0914,.7186;-2.2143,.0764,1.0232;-1.5035,-1.4049,.3622;1.7425,-1.6866,2.632;.2042,-.9549,2.2909;2.923,-2.9188,.707;-3.0413,1.6678,-.5184;2.6577,-.9295,-3.0598;3.7507,-2.5774,-1.5869;.5758,1.6854,-2.1281;1.0577,.6841,-3.4856;-.4864,.4068,-2.679;-.6495,-3.189,1.4284;-.1183,-3.2718,3.1055;.9019,-3.9089,1.8206;-3.7692,.3003,-3.1535;-4.2953,1.909,-2.6579;-2.5866,1.598,-2.9459;-4.9807,-.6355,-1.0626;-5.4275,.9959,-.5515;-4.5311,-.0454,.5407;1.1939,3.1758,.7666;1.8958,1.7881,-.0958; 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 1175 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 908 ENuc 1698.7160436670 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 2.968e-06 Time for diagonalization 0.176 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.148 sec Total time needed 0.329 sec 17 8 8 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 1 1 1 1 261.61899999999986 AuxInfo=1/0/N:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.9834,1.5161,2.2387;-2.3206,-.2065,-1.0231;-1.111,2.2671,.9129;-.3244,.266,.1926;.7734,-.5108,-.2845;1.3674,-1.4564,.5546;1.2202,-.3201,-1.5998;-1.6485,-.3386,.1848;.8871,-1.7333,1.9542;2.4423,-2.1928,.062;-3.345,.7836,-1.0872;2.2976,-1.0719,-2.0487;-.1781,1.5574,.6086;2.9092,-2.0024,-1.2235;.5585,.6654,-2.5183;.2182,-3.1013,2.0828;-3.5046,1.1671,-2.546;-4.6423,.2402,-.5066;1.243,2.0914,.7186;-2.2143,.0764,1.0232;-1.5035,-1.4049,.3622;1.7425,-1.6866,2.632;.2042,-.9549,2.2909;2.9229,-2.9188,.707;-3.0413,1.6678,-.5184;2.6577,-.9295,-3.0598;3.7507,-2.5774,-1.5869;.5758,1.6854,-2.1281;1.0577,.6841,-3.4856;-.4864,.4068,-2.679;-.6495,-3.189,1.4284;-.1183,-3.2718,3.1055;.9019,-3.9089,1.8206;-3.7692,.3003,-3.1535;-4.2953,1.909,-2.6579;-2.5866,1.598,-2.9459;-4.9807,-.6355,-1.0626;-5.4275,.9959,-.5515;-4.5311,-.0454,.5407;1.1939,3.1758,.7666;1.8958,1.7881,-.0958; 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 4 261.61899999999986 AuxInfo=1/0/N:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.9834,1.5161,2.2387;-2.3206,-.2065,-1.0231;-1.111,2.2671,.9129;-.3244,.266,.1926;.7734,-.5108,-.2845;1.3674,-1.4564,.5546;1.2202,-.3201,-1.5998;-1.6485,-.3386,.1848;.8871,-1.7333,1.9542;2.4423,-2.1928,.062;-3.345,.7836,-1.0872;2.2976,-1.0719,-2.0487;-.1781,1.5574,.6086;2.9091,-2.0024,-1.2235;.5585,.6654,-2.5183;.2182,-3.1013,2.0828;-3.5046,1.1671,-2.546;-4.6423,.2402,-.5066;1.243,2.0914,.7186;-2.2143,.0764,1.0232;-1.5035,-1.4049,.3622;1.7425,-1.6866,2.632;.2042,-.9549,2.2909;2.923,-2.9188,.707;-3.0413,1.6678,-.5184;2.6577,-.9295,-3.0598;3.7507,-2.5774,-1.5869;.5758,1.6854,-2.1281;1.0577,.6841,-3.4856;-.4864,.4068,-2.679;-.6495,-3.189,1.4284;-.1183,-3.2718,3.1055;.9019,-3.9089,1.8206;-3.7692,.3003,-3.1535;-4.2953,1.909,-2.6579;-2.5866,1.598,-2.9459;-4.9807,-.6355,-1.0626;-5.4275,.9959,-.5515;-4.5311,-.0454,.5407;1.1939,3.1758,.7666;1.8958,1.7881,-.0958; -1250.34792299 1698.71604367 -2949.06396665 -5084.85279193 2135.78882528 -2496.44231837 1246.09439538 2.00341349 75.999907009034 75.999907009034 151.999814018068 -99.069926546768 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 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 -2765.0522 -523.4737 -522.6725 -393.4748 -282.8197 -281.9347 -281.5043 -280.9517 -280.8777 -280.2589 -280.1952 -279.9057 -279.7879 -279.7785 -279.7690 -279.6116 -279.5080 -279.2562 -279.2553 -260.3155 -199.1609 -198.9095 -198.9039 -32.1497 -31.5871 -29.1643 -26.8021 -26.6640 -25.1290 -24.6410 -24.1133 -23.1796 -22.8441 -22.0132 -21.9322 -21.3893 -20.6468 -19.9273 -19.0280 -18.7009 -18.1711 -17.2706 -17.0399 -16.6055 -16.1548 -15.9082 -15.5858 -15.0753 -15.0237 -14.9695 -14.6397 -14.4261 -14.3177 -14.2389 -14.1057 -13.7173 -13.6251 -13.4522 -13.3414 -13.1747 -12.9780 -12.9445 -12.5086 -12.3558 -12.2281 -12.1296 -11.8271 -11.7620 -11.3146 -11.1208 -10.8598 -10.1886 -10.0077 -9.6316 -9.1171 -9.0589 1.3603 1.5395 1.6536 2.9271 3.2573 3.4979 3.6467 3.9444 4.0978 4.2096 4.3498 4.6914 4.7282 4.8019 4.8646 5.0129 5.1407 5.1684 5.3596 5.4109 5.5308 5.8422 5.9504 5.9831 6.0917 6.2178 6.2846 6.4700 6.5560 6.7541 6.8303 6.8763 7.0640 7.3734 7.5063 7.6306 7.7026 7.8481 7.9968 8.1157 8.3534 8.4450 8.6026 8.7369 8.9074 9.0256 9.2431 9.3093 9.5419 9.7194 9.7684 9.9274 9.9916 10.2061 10.4553 10.4923 10.8017 10.9322 11.0038 11.1209 11.2264 11.3693 11.4675 11.6928 11.8078 11.8689 12.0191 12.1076 12.2453 12.4261 12.5980 12.7109 12.7790 12.8403 12.9824 13.1114 13.3323 13.3374 13.4894 13.5586 13.6739 13.7669 13.7911 13.9548 14.0022 14.1689 14.3017 14.4385 14.6038 14.6758 14.7321 14.8044 14.9113 14.9719 15.0443 15.1565 15.3878 15.4633 15.5854 15.7458 15.9707 16.0109 16.0817 16.1710 16.3054 16.4448 16.6578 16.8811 16.8937 17.0577 17.1918 17.2691 17.4764 17.6424 17.8046 17.9474 18.1496 18.3221 18.5724 18.5789 18.7900 19.0324 19.1234 19.3606 19.6985 19.9224 20.1807 20.3584 20.5144 20.6428 20.8850 21.0019 21.1433 21.3722 21.5803 21.8283 21.9373 22.0860 22.2959 22.4916 22.7755 22.8820 23.1786 23.1911 23.4580 23.7103 23.7380 23.9371 24.1845 24.4325 24.5170 24.6986 24.8648 25.0637 25.1401 25.4390 25.5528 25.6756 26.0166 26.0470 26.2888 26.5494 26.7216 26.8572 26.9770 27.2283 27.2392 27.4229 27.8269 27.9404 28.0285 28.2376 28.4098 28.6671 28.6822 28.7924 29.0253 29.2214 29.4886 29.5863 29.7344 29.8400 29.9876 30.2704 30.4072 30.4403 30.6955 30.8128 30.9336 31.1651 31.2437 31.2921 31.7135 31.8782 31.9996 32.2142 32.4290 32.4787 32.6862 32.8310 32.9516 33.0977 33.2659 33.4610 33.6697 33.7664 33.9494 34.1775 34.4108 34.5645 34.6031 34.8018 34.9524 35.1075 35.2629 35.5103 35.8495 35.9284 36.1764 36.3642 36.5551 36.7119 36.7703 36.9447 37.1445 37.4274 37.5540 37.6379 37.7502 37.9726 38.2205 38.2497 38.5667 38.6806 38.9574 39.2365 39.3678 39.4894 39.6842 39.9476 40.0996 40.1863 40.2438 40.4114 40.7014 40.7983 41.0057 41.4247 41.4994 41.5720 41.8193 41.8532 41.9935 42.2085 42.4001 42.5368 42.6297 42.7619 42.9344 43.0197 43.1321 43.3881 43.4456 43.7227 43.9523 44.0855 44.2135 44.3391 44.6027 44.7532 44.8092 44.9062 45.2076 45.3824 45.4986 45.6333 45.7516 46.1011 46.2061 46.3756 46.4607 46.6577 46.7296 47.1591 47.5792 47.6150 47.8308 48.0054 48.2316 48.4683 48.5406 48.7397 49.0381 49.2020 49.4767 49.7434 50.0161 50.1199 50.2385 50.4773 50.9486 51.1365 51.6141 51.6937 52.3267 52.6669 52.7323 53.3312 53.4690 53.7584 54.1423 54.3438 54.5783 55.3271 55.4492 55.6568 56.1396 56.4208 56.5989 56.9381 57.3384 57.5236 57.7446 57.9671 58.0428 58.3024 58.4642 58.7466 58.9919 59.0700 59.3306 59.9009 60.0701 60.2499 60.4800 60.8341 60.9895 61.0841 61.6558 62.0224 62.2361 62.4429 62.5291 62.8276 63.2339 63.4316 63.6796 64.1231 64.2768 64.5428 64.8037 64.9208 65.1908 65.6446 65.8614 66.1821 66.2098 66.4950 66.5908 66.8982 67.2943 67.5293 68.1072 68.2469 68.8032 69.0552 69.3157 69.6254 70.1111 70.4607 70.7367 70.9502 71.1648 71.4570 71.7165 72.0412 72.2669 72.4759 72.5731 72.6619 72.9303 73.1715 73.4550 73.8320 73.9687 74.2712 74.9511 75.0407 75.1847 75.3829 75.6976 76.0242 76.2262 76.3132 76.5364 76.6255 77.0563 77.1338 77.3866 77.7282 78.0333 78.5006 78.5157 78.5732 78.8738 79.1506 79.2464 79.3656 79.5128 79.7713 79.8704 79.9664 80.0332 80.3647 80.4456 80.7037 80.7526 81.0159 81.2050 81.3368 81.5915 81.6354 81.8994 82.0947 82.3285 82.5436 82.7032 82.8119 82.9522 83.1202 83.3332 83.6316 83.7227 83.9576 84.2593 84.3706 84.6009 84.7368 84.8871 84.9967 85.3006 85.4744 85.6793 85.9032 86.0344 86.0575 86.2301 86.3490 86.5697 86.6518 86.6900 86.9848 87.1667 87.2974 87.3467 87.3883 87.5910 87.8619 88.0040 88.2228 88.4373 88.7279 88.7451 88.9617 89.1230 89.1664 89.4745 89.6034 89.8190 89.9270 90.1750 90.4624 90.5663 90.7112 90.9086 91.0472 91.3258 91.4983 91.7278 91.7847 91.9634 92.1141 92.4064 92.6784 92.7054 92.8130 92.9087 93.2342 93.4062 93.6534 93.8245 94.0882 94.1782 94.2831 94.4074 94.6031 94.8647 95.0415 95.1615 95.2399 95.3840 95.7191 95.9828 96.1494 96.3551 96.4295 96.5762 96.7562 96.9894 97.0912 97.3597 97.4848 97.5605 97.8115 98.1035 98.1883 98.3748 98.4801 98.7938 98.9183 98.9338 99.1064 99.3460 99.4346 99.4662 99.8554 99.9831 100.0808 100.5001 100.7972 101.0232 101.0746 101.2220 101.5165 101.7167 101.9349 102.2155 102.3183 102.3718 102.5904 102.8128 102.8945 103.1662 103.4270 103.6916 103.8441 104.0671 104.2751 104.4315 104.8489 105.1200 105.1484 105.4487 105.6701 105.7857 106.1078 106.2454 106.2810 106.5037 106.7044 106.8737 107.0933 107.4209 107.4839 107.6430 107.8796 107.9873 108.1356 108.3485 108.5243 108.7950 108.8680 109.0849 109.3131 109.5774 109.8889 110.0198 110.2290 110.5451 110.6330 111.0414 111.1664 111.2398 111.3670 111.4954 111.7973 111.9286 112.0686 112.4199 112.5379 112.8022 112.8583 113.0962 113.3556 113.3765 113.7257 113.8236 113.8373 113.9317 114.0620 114.2534 114.4855 114.6772 114.8263 115.0406 115.1967 115.3868 115.4330 115.7248 115.8594 116.1469 116.2183 116.3868 116.6511 116.7928 116.9047 117.0142 117.1215 117.2493 117.5654 117.6022 117.8546 117.9121 118.2200 118.5583 118.6777 118.8496 119.0288 119.2005 119.2960 119.7233 120.0235 120.1205 120.3833 120.5497 120.7219 120.8753 121.1836 121.2335 121.5330 122.0030 122.0942 122.6478 122.7608 122.8863 123.3674 123.8489 123.9085 124.2246 124.6497 124.7699 125.3488 125.6584 125.7667 126.1176 126.2169 126.4657 126.6333 127.0554 127.4075 127.9153 128.1694 128.4476 128.5553 128.9666 129.1502 129.2910 129.7984 130.0188 130.2998 130.6127 130.9156 131.0319 131.0546 131.3735 131.6639 131.9529 132.1814 132.4568 132.6169 132.7853 132.9347 133.2207 133.7222 134.0794 134.3106 134.4053 134.8480 135.0905 135.3083 135.6050 135.7243 135.9531 136.3055 136.5535 136.8341 136.9046 137.5434 137.7967 138.3329 138.8551 138.9478 139.4620 139.8192 139.9951 140.5215 140.7562 141.2419 141.3779 142.0225 142.1610 142.3273 142.5627 143.2926 143.6636 144.0704 144.3354 144.4476 144.7215 145.1104 145.5392 145.7416 145.9487 146.1495 146.4042 146.5623 146.6803 147.1211 147.2586 147.6745 147.8398 148.0420 148.2787 148.5437 148.5955 148.7188 149.1200 149.3455 149.4318 149.5254 149.7204 149.9460 150.1905 150.3461 150.7678 151.0180 151.2708 151.6868 151.7227 152.1483 152.4610 152.7751 152.9079 153.7355 153.8595 153.9191 154.2310 154.3410 154.8011 155.0767 155.1237 155.6563 156.0623 156.4550 156.7718 157.6467 157.7565 158.0528 158.1491 158.2915 158.5448 158.7145 158.8543 158.9927 159.3130 159.9281 159.9578 160.2149 161.5802 162.6702 164.1024 165.2873 166.3991 166.8762 167.1482 168.3113 169.3801 171.5659 172.2277 174.3558 176.2746 177.3091 178.4583 178.6791 180.9499 183.2918 187.9093 189.2001 189.4821 190.0661 196.9021 197.5246 198.5499 203.3321 207.0838 223.6206 224.3388 226.1743 226.4195 228.6972 296.6088 298.3539 311.1592 621.5462 630.5291 632.7870 633.3713 634.0688 636.1052 637.0689 641.4059 642.9144 644.5748 646.0160 646.3136 648.2468 648.8814 657.6668 700.6804 906.1941 1199.3615 1214.0339 -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 39 40 Cl O O 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 H H H H -0.125395 -0.342291 -0.386726 0.011476 0.077574 -0.098530 -0.215711 0.081430 -0.214111 -0.044329 0.145389 -0.011579 0.257934 -0.165322 -0.262247 -0.231181 -0.244529 -0.252165 -0.084369 0.108428 0.112079 0.094362 0.081467 0.113552 0.067616 0.108619 0.125104 0.080499 0.086339 0.117243 0.077865 0.090047 0.077102 0.085839 0.083664 0.081339 0.081617 0.082118 0.075224 0.145349 0.129208 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 Cl O O 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 H H H H 17.1254 8.3423 8.3867 6.9885 5.9224 6.0985 6.2157 5.9186 6.2141 6.0443 5.8546 6.0116 5.7421 6.1653 6.2622 6.2312 6.2445 6.2522 6.0844 0.8916 0.8879 0.9056 0.9185 0.8864 0.9324 0.8914 0.8749 0.9195 0.9137 0.8828 0.9221 0.9100 0.9229 0.9142 0.9163 0.9187 0.9184 0.9179 0.9248 0.8547 0.8708 17.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.1254 -0.3423 -0.3867 0.0115 0.0776 -0.0985 -0.2157 0.0814 -0.2141 -0.0443 0.1454 -0.0116 0.2579 -0.1653 -0.2622 -0.2312 -0.2445 -0.2522 -0.0844 0.1084 0.1121 0.0944 0.0815 0.1136 0.0676 0.1086 0.1251 0.0805 0.0863 0.1172 0.0779 0.0900 0.0771 0.0858 0.0837 0.0813 0.0816 0.0821 0.0752 0.1453 0.1292 1.1492 1.9762 2.1116 2.9301 3.7000 3.7503 3.9423 3.9809 3.9212 3.8685 3.8579 3.8437 4.1348 4.0497 3.9593 3.9288 3.9170 3.9347 3.9774 0.9972 1.0033 1.0014 1.0189 1.0051 1.0210 1.0081 1.0018 0.9972 1.0112 1.0100 1.0085 1.0068 1.0073 1.0101 1.0103 1.0083 1.0102 1.0119 1.0099 1.0068 1.0059 1.1492 1.9762 2.1116 2.9301 3.7000 3.7503 3.9423 3.9809 3.9212 3.8685 3.8579 3.8437 4.1348 4.0497 3.9593 3.9288 3.9170 3.9347 3.9774 0.9972 1.0033 1.0014 1.0189 1.0051 1.0210 1.0081 1.0018 0.9972 1.0112 1.0100 1.0085 1.0068 1.0073 1.0101 1.0103 1.0083 1.0102 1.0119 1.0099 1.0068 1.0059 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0132 1.0014 0.9170 1.9528 0.9213 0.8837 1.1822 1.3551 1.3727 0.9012 1.3875 1.4245 0.9686 0.9884 0.9693 0.9470 0.9929 1.0388 1.4724 0.9591 0.9553 0.9620 0.9863 1.4294 0.9619 0.9660 0.9748 0.9778 0.9950 0.9950 0.9847 0.9989 0.9968 0.9879 0.9908 0.9957 0.9884 0.9909 0.9890 0.9815 0.9914 0 18 1 7 1 10 2 12 3 4 3 7 3 12 4 5 4 6 5 8 5 9 6 11 6 14 7 19 7 20 8 15 8 21 8 22 9 13 9 23 10 16 10 17 10 24 11 13 11 25 12 18 13 26 14 27 14 28 14 29 15 30 15 31 15 32 16 33 16 34 16 35 17 36 17 37 17 38 18 39 18 40 -0.023402719 -1250.371325706931 -18.46586 18.73591 0.27005 -9.36411 8.75901 -0.60510 -11.89494 11.30813 -0.58681 0.88511 2.24977