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 41 Cl O O N C 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 273.62969999999984 AuxInfo=1/0/N:20,11,12,16,19,17,18,13,14,6,9,15,7,8,10,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:42nClOO1NC3CC3C3CC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s7;s8;s8;s1s10;s2;s13;s14;s17s18;s16;s6;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:.6252,3.9572,-.1534;-1.7453,-2.0951,.4483;-1.6689,2.2169,1.4902;-.8633,.7864,-.0636;.2348,.3016,-.8354;-2.1685,.1532,-.1981;.502,.8698,-2.0243;.9923,-.8186,-.2317;-2.4477,-.9425,.8112;-.7477,1.8278,.8052;-.4058,1.8745,-2.6654;1.726,.5737,-2.8393;1.4882,-1.864,-1.0111;1.1992,-.8859,1.1472;.6092,2.5141,.8994;-1.7938,-3.1082,1.4173;2.2162,-2.8992,-.4474;1.9254,-1.9192,1.7154;2.4499,-2.9266,.919;-1.1305,-4.3502,.8678;-2.243,-.2553,-1.207;-2.9328,.9242,-.0986;-2.175,-.595,1.8176;-3.5321,-1.1341,.8287;.1253,2.8045,-2.8698;-.7415,1.4863,-3.6312;-1.2854,2.118,-2.0768;1.4938,-.054,-3.7034;2.1248,1.5085,-3.2381;2.517,.088,-2.2735;1.2746,-1.8879,-2.0706;.7812,-.1323,1.8021;.7401,2.8602,1.922;1.454,1.8941,.6132;-2.8358,-3.3305,1.6949;-1.2852,-2.7843,2.3374;2.5864,-3.6971,-1.078;2.0788,-1.9384,2.7866;3.0174,-3.7345,1.3616;-1.6498,-4.713,-.0193;-1.144,-5.1444,1.6146;-.0932,-4.1507,.6023; 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 1224 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 939 ENuc 1813.9763006694 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 6.042e-06 Time for diagonalization 0.413 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.735 sec Total time needed 1.227 sec 17 8 8 7 6 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 1 273.62969999999984 AuxInfo=1/0/N:20,11,12,16,19,17,18,13,14,6,9,15,7,8,10,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:42nClOO1NC3CC3C3CC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s7;s8;s8;s1s10;s2;s13;s14;s17s18;s16;s6;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:.6252,3.9572,-.1534;-1.7453,-2.0951,.4483;-1.6689,2.2169,1.4902;-.8633,.7864,-.0636;.2348,.3016,-.8354;-2.1685,.1532,-.1981;.502,.8698,-2.0243;.9923,-.8186,-.2317;-2.4477,-.9425,.8112;-.7477,1.8278,.8052;-.4058,1.8745,-2.6654;1.726,.5737,-2.8393;1.4882,-1.864,-1.0111;1.1992,-.8859,1.1472;.6092,2.5141,.8994;-1.7938,-3.1082,1.4173;2.2162,-2.8992,-.4474;1.9254,-1.9192,1.7154;2.4499,-2.9266,.919;-1.1305,-4.3502,.8678;-2.243,-.2553,-1.207;-2.9328,.9242,-.0986;-2.175,-.595,1.8176;-3.5321,-1.1341,.8287;.1253,2.8045,-2.8698;-.7415,1.4863,-3.6312;-1.2854,2.118,-2.0768;1.4938,-.054,-3.7034;2.1248,1.5085,-3.2381;2.517,.088,-2.2735;1.2746,-1.8879,-2.0706;.7812,-.1323,1.8021;.7401,2.8602,1.922;1.454,1.8941,.6132;-2.8358,-3.3305,1.6949;-1.2852,-2.7843,2.3374;2.5864,-3.6971,-1.078;2.0788,-1.9384,2.7866;3.0174,-3.7345,1.3616;-1.6498,-4.713,-.0194;-1.144,-5.1444,1.6146;-.0932,-4.1507,.6023; 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 4 273.62969999999984 AuxInfo=1/0/N:20,11,12,16,19,17,18,13,14,6,9,15,7,8,10,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:42nClOO1NC3CC3C3CC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s7;s8;s8;s1s10;s2;s13;s14;s17s18;s16;s6;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:.6252,3.9572,-.1534;-1.7453,-2.0951,.4483;-1.6689,2.2169,1.4902;-.8633,.7864,-.0636;.2348,.3016,-.8354;-2.1685,.1532,-.1981;.502,.8698,-2.0243;.9923,-.8186,-.2317;-2.4477,-.9425,.8112;-.7477,1.8278,.8052;-.4058,1.8745,-2.6654;1.726,.5737,-2.8393;1.4882,-1.864,-1.0111;1.1992,-.8859,1.1472;.6092,2.5141,.8994;-1.7938,-3.1082,1.4173;2.2162,-2.8992,-.4474;1.9254,-1.9192,1.7154;2.4499,-2.9266,.919;-1.1305,-4.3502,.8678;-2.243,-.2553,-1.207;-2.9328,.9242,-.0986;-2.175,-.595,1.8176;-3.5321,-1.1341,.8287;.1253,2.8045,-2.8698;-.7415,1.4863,-3.6312;-1.2854,2.118,-2.0768;1.4938,-.054,-3.7034;2.1248,1.5085,-3.2381;2.517,.088,-2.2735;1.2746,-1.8879,-2.0706;.7812,-.1323,1.8021;.7401,2.8602,1.922;1.454,1.8941,.6132;-2.8358,-3.3305,1.6949;-1.2852,-2.7843,2.3374;2.5864,-3.6971,-1.078;2.0788,-1.9384,2.7866;3.0174,-3.7345,1.3616;-1.6498,-4.713,-.0193;-1.144,-5.1444,1.6146;-.0932,-4.1507,.6023; -1288.42372790 1813.97630067 -3102.40002857 -5366.13654479 2263.73651623 -2572.45720609 1284.03347820 2.00341911 78.999919940590 78.999919940590 157.999839881180 -102.817957404811 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2764.9476 -523.3767 -522.3968 -393.4148 -282.5767 -281.3963 -280.8657 -280.8115 -280.8016 -280.5835 -280.4000 -280.2290 -279.9325 -279.9163 -279.9063 -279.8905 -279.8792 -279.6942 -279.5649 -279.1925 -260.2106 -199.0555 -198.8044 -198.8002 -31.7835 -31.5620 -29.1405 -26.8941 -26.5593 -25.6284 -24.4263 -24.0654 -23.7211 -23.1921 -22.3826 -22.1130 -21.8056 -20.2815 -19.7906 -19.5743 -19.5440 -18.7216 -17.6076 -17.2628 -16.6467 -16.3093 -16.0844 -16.0175 -15.8772 -15.3601 -15.1149 -14.9269 -14.7526 -14.6647 -14.4782 -14.3117 -14.2613 -13.9984 -13.5461 -13.4160 -13.2982 -13.1904 -13.1180 -13.0111 -12.8060 -12.5293 -12.3266 -12.1464 -12.0000 -11.9407 -11.4054 -11.0825 -10.7589 -10.4607 -9.7568 -9.5243 -9.4683 -9.3270 -8.5537 0.8328 1.4768 1.8021 2.6816 2.9695 3.1508 3.5047 3.6542 3.9278 4.0402 4.2050 4.3330 4.5452 4.6774 4.7503 4.8744 5.0725 5.1200 5.2050 5.3420 5.3953 5.5129 5.5883 5.7973 5.9547 6.0931 6.1379 6.3132 6.3514 6.4557 6.5487 6.7390 6.9265 6.9574 7.1002 7.3072 7.5350 7.6962 7.8175 7.9045 7.9609 8.2119 8.6236 8.6343 8.8038 8.9317 9.0215 9.1238 9.1876 9.4311 9.5429 9.8441 9.9163 10.0767 10.1196 10.2863 10.6706 10.7082 10.7582 10.8752 11.1329 11.3248 11.4187 11.5983 11.6904 11.8077 11.9508 12.0782 12.1731 12.2703 12.3238 12.4900 12.5759 12.7352 12.7621 12.8324 13.0072 13.1950 13.2208 13.3664 13.4248 13.5545 13.6605 13.7289 13.7732 13.9260 14.0089 14.1575 14.2529 14.4056 14.4464 14.4893 14.5489 14.6527 14.7888 14.8784 14.9436 15.1402 15.2034 15.3641 15.3896 15.5256 15.6351 15.7092 15.8123 15.8718 15.9241 15.9494 16.1533 16.2291 16.3330 16.6044 16.7421 16.9717 17.0733 17.2715 17.4453 17.6366 17.8902 17.9600 18.1782 18.3744 18.5986 18.7304 18.8367 18.8827 19.2149 19.2606 19.5845 19.8310 19.9882 20.2750 20.3307 20.6077 20.6665 20.7527 20.9143 20.9623 21.2355 21.3103 21.5239 21.7979 21.8455 22.1928 22.4791 22.5483 22.6713 22.6990 23.2242 23.3561 23.4967 23.6499 23.8196 24.0166 24.0715 24.3954 24.4108 24.6588 24.6882 25.3359 25.4472 25.6487 25.7435 26.0614 26.1109 26.2407 26.5511 26.7088 26.8829 26.9726 27.2040 27.3717 27.5590 27.7381 27.8514 28.1081 28.2237 28.4444 28.5344 28.7914 28.8185 29.0894 29.2194 29.3993 29.6203 29.7192 29.8603 29.9106 30.1675 30.3090 30.5013 30.6380 30.8163 30.8772 30.9344 31.2115 31.2483 31.4982 31.8822 31.9731 32.0902 32.1299 32.3954 32.6809 32.7277 32.9214 32.9994 33.2582 33.4567 33.5087 33.5815 33.8117 33.8887 34.1657 34.2905 34.3908 34.4535 34.4831 34.8139 34.9812 35.1919 35.3413 35.4626 35.5061 35.7285 35.9246 36.1592 36.3611 36.4198 36.5818 36.7537 36.8535 37.0743 37.3724 37.4995 37.8850 38.0217 38.2447 38.3025 38.5033 38.6160 38.7005 38.9299 39.0407 39.1491 39.3092 39.5951 39.6715 40.0276 40.1910 40.3709 40.5265 40.6325 40.9588 41.0845 41.1332 41.3958 41.4411 41.6112 41.8892 42.0550 42.0881 42.1619 42.3481 42.4215 42.6766 42.7819 42.9716 43.0652 43.1590 43.2575 43.4450 43.5893 43.7743 43.8921 43.9863 44.2815 44.2973 44.5713 44.7303 44.9019 45.0305 45.2350 45.3984 45.6694 45.7465 45.8640 45.9445 46.0428 46.4630 46.6357 46.8331 47.0535 47.2635 47.6010 47.6322 47.9142 48.1149 48.3498 48.4347 48.6937 49.0493 49.2038 49.3994 49.8507 49.9058 50.5302 50.5617 50.7361 50.8938 51.4428 51.5966 51.9374 52.2128 52.3343 52.3953 52.5506 53.0720 53.2040 53.3713 53.5800 53.8281 53.8932 54.2671 54.5929 54.7879 55.5146 55.6393 55.9692 56.3532 56.6440 56.9417 57.1615 57.4205 57.4991 57.7956 58.0446 58.4984 58.5455 58.8120 59.0469 59.2034 59.4651 59.6622 59.9378 60.1809 60.1993 60.2787 60.4121 60.6950 60.9629 61.4742 61.7993 61.8348 62.1686 62.5594 63.0492 63.3613 63.4542 63.6259 63.9413 64.1617 64.2506 64.4068 64.6232 64.8206 65.0444 65.2863 65.5866 65.9049 66.0847 66.2711 66.3735 66.7320 67.0527 67.2773 67.5967 67.7691 68.0601 68.2236 68.5578 69.3134 69.6561 69.8112 70.1272 70.9563 71.0389 71.1829 71.6559 71.8675 72.1994 72.4205 72.8620 73.1087 73.1926 73.6334 73.8649 74.1478 74.3144 74.5414 74.8819 74.9805 75.0328 75.3696 75.4043 75.8391 75.9764 76.1180 76.1754 76.4396 76.5372 77.0033 77.0382 77.2559 77.6464 77.7717 77.9493 78.1052 78.3289 78.7352 78.8862 78.9715 79.1110 79.5013 79.5657 79.6800 79.8681 80.1173 80.1820 80.3123 80.4836 80.5679 80.7927 81.0202 81.2580 81.5461 81.6191 81.8469 82.0422 82.2429 82.6394 82.8178 82.9437 83.1944 83.3066 83.4432 83.5673 83.7709 83.8598 84.0588 84.2060 84.6441 84.6486 84.8378 84.9303 85.2246 85.3264 85.4386 85.6194 85.7040 85.9563 85.9835 86.2148 86.3276 86.4035 86.7666 86.8832 86.9053 87.0993 87.1729 87.2962 87.4807 87.5964 87.7579 87.8579 88.0256 88.0816 88.3230 88.5482 88.5937 88.7551 88.9161 89.0983 89.2090 89.4254 89.4836 89.6862 89.8849 90.0104 90.2841 90.4185 90.5046 90.8820 90.9254 90.9935 91.2013 91.5119 91.6618 91.7508 91.9544 92.0203 92.1490 92.5369 92.6874 93.1219 93.2622 93.2928 93.4184 93.6076 93.7527 93.8600 94.0502 94.1746 94.3005 94.4939 94.6619 94.8431 95.0392 95.1633 95.3640 95.6566 95.7451 95.8615 96.1915 96.2619 96.4917 96.7780 96.8645 96.9957 97.2745 97.3719 97.5675 97.6936 97.8373 98.0514 98.2972 98.6713 98.7245 98.9028 99.1570 99.3879 99.5658 99.7489 99.7748 100.0057 100.0876 100.2805 100.5075 100.5671 100.6504 100.8818 101.0097 101.1423 101.3661 101.5101 101.7227 102.0436 102.0754 102.1697 102.5101 102.5622 102.8729 102.9182 103.1074 103.1518 103.4775 103.6492 103.7639 104.0716 104.3070 104.5516 104.8137 104.8903 105.1077 105.2364 105.5719 105.6620 105.8920 105.9379 106.2236 106.4983 106.7875 106.8604 107.0458 107.3356 107.4512 107.6080 107.8376 107.9621 108.2006 108.4663 108.6112 108.7843 108.8228 109.1750 109.2418 109.5175 109.6410 109.8684 110.1521 110.2914 110.4558 110.8325 110.9192 110.9583 111.1251 111.4198 111.7017 111.7883 111.8191 112.0745 112.3401 112.5404 112.7282 112.8299 113.1345 113.2522 113.3895 113.7223 113.9375 114.0984 114.1415 114.2898 114.4469 114.8122 114.8783 115.0146 115.0826 115.4242 115.5271 115.8363 115.8676 116.0436 116.1058 116.3395 116.4566 116.6338 117.0320 117.1029 117.2961 117.4613 117.4871 117.7272 117.8855 118.1445 118.2956 118.3947 118.4701 118.8359 119.0974 119.2483 119.3410 119.6304 119.7414 119.9164 120.2484 120.5711 120.6125 120.8385 120.8843 121.1897 121.2037 121.3854 121.5844 121.9773 122.2119 122.3911 122.4776 122.6391 122.8388 123.0039 123.7528 124.0711 124.2729 124.4927 124.8944 125.1914 125.6116 125.7888 126.0333 126.3137 126.5705 126.6808 127.0386 127.1624 127.2948 127.7759 128.4991 128.9484 129.0078 129.2620 129.5661 129.8082 130.1030 130.3576 130.8196 130.8785 131.0302 131.1817 131.4329 131.6866 131.9291 131.9509 132.1494 132.4304 132.7489 132.8015 133.1190 133.3627 133.7206 133.9934 134.1708 134.2934 134.4133 134.6467 134.7803 135.1149 135.3481 135.3748 135.4973 136.0468 136.0756 136.4522 136.5592 137.0175 137.4133 138.4095 138.8133 139.1731 139.2524 139.6985 140.3428 140.5504 140.9551 141.0001 141.1446 141.7057 142.2383 142.3876 143.1660 143.7585 144.2647 144.4388 144.7026 144.8299 144.9603 145.0759 145.3579 145.7424 146.0919 146.3881 146.8253 146.8607 147.3213 147.6009 147.8032 148.2464 148.3085 148.3663 148.5863 148.6822 148.8152 148.9681 149.0930 149.2690 149.3555 149.6222 149.8397 150.0467 150.3516 150.5805 150.8313 150.8871 151.1175 151.4752 151.8494 152.1763 152.2033 152.5795 153.0079 153.1955 153.6129 153.8446 154.2716 154.6159 154.7746 155.0793 155.6167 155.7221 156.5601 156.9512 157.2246 157.6946 157.8315 157.8556 157.9998 159.0150 159.0603 159.4037 159.4649 159.7699 160.0438 160.4496 160.9533 161.7464 162.4384 162.8141 165.8424 167.0079 167.3679 168.8237 169.5872 170.0973 171.2144 171.9165 172.1499 172.4459 176.2144 176.7787 178.3628 178.9486 183.0172 185.2240 188.0350 188.9229 189.7600 191.5389 195.0084 196.6981 198.0446 204.4383 206.8405 223.3463 224.1129 226.0897 226.3070 228.3046 296.6442 298.1861 311.5974 624.2006 625.2313 631.2821 633.7048 634.4381 635.4376 636.8053 638.7806 640.2588 641.5685 642.7749 644.4275 645.4388 647.1460 651.3033 659.8571 701.0063 905.1978 1199.9192 1211.9691 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 41 Cl O O N C 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 -0.130954 -0.305212 -0.385405 -0.055803 -0.030431 -0.045737 0.083877 0.110167 -0.015414 0.234626 -0.285980 -0.264310 -0.236064 -0.231177 -0.090840 0.022266 -0.133139 -0.146004 -0.125380 -0.238356 0.099164 0.106020 0.086996 0.077664 0.095367 0.105311 0.096681 0.097378 0.095974 0.109830 0.130180 0.133270 0.147369 0.130573 0.075293 0.066151 0.124377 0.124289 0.126597 0.082273 0.076652 0.081858 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 Cl O O N C 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 17.1310 8.3052 8.3854 7.0558 6.0304 6.0457 5.9161 5.8898 6.0154 5.7654 6.2860 6.2643 6.2361 6.2312 6.0908 5.9777 6.1331 6.1460 6.1254 6.2384 0.9008 0.8940 0.9130 0.9223 0.9046 0.8947 0.9033 0.9026 0.9040 0.8902 0.8698 0.8667 0.8526 0.8694 0.9247 0.9338 0.8756 0.8757 0.8734 0.9177 0.9233 0.9181 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 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 -0.1310 -0.3052 -0.3854 -0.0558 -0.0304 -0.0457 0.0839 0.1102 -0.0154 0.2346 -0.2860 -0.2643 -0.2361 -0.2312 -0.0908 0.0223 -0.1331 -0.1460 -0.1254 -0.2384 0.0992 0.1060 0.0870 0.0777 0.0954 0.1053 0.0967 0.0974 0.0960 0.1098 0.1302 0.1333 0.1474 0.1306 0.0753 0.0662 0.1244 0.1243 0.1266 0.0823 0.0767 0.0819 1.1421 1.9737 2.1265 3.0023 3.6894 3.8735 3.6337 3.4083 3.9590 4.1717 3.9648 3.9314 4.0322 3.9531 3.9796 3.9056 3.9253 3.9930 3.9238 3.9527 1.0098 1.0218 0.9961 1.0031 1.0101 0.9989 1.0120 0.9972 1.0047 1.0016 0.9984 1.0088 1.0052 1.0079 0.9933 0.9923 1.0031 1.0041 1.0002 1.0096 1.0118 1.0053 1.1421 1.9737 2.1265 3.0023 3.6894 3.8735 3.6337 3.4083 3.9590 4.1717 3.9648 3.9314 4.0322 3.9531 3.9796 3.9056 3.9253 3.9930 3.9238 3.9527 1.0098 1.0218 0.9961 1.0031 1.0101 0.9989 1.0120 0.9972 1.0047 1.0016 0.9984 1.0088 1.0052 1.0079 0.9933 0.9923 1.0031 1.0041 1.0002 1.0096 1.0118 1.0053 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0278 0.9856 0.9511 1.9823 0.8838 0.8728 1.2057 1.8122 0.9108 0.9671 0.9820 0.9815 0.9398 0.9370 1.3700 1.2491 0.9875 0.9746 0.9530 0.9935 0.9755 1.0091 0.9911 0.9823 1.0087 1.4632 0.9840 1.4812 0.9755 0.9806 0.9858 0.9735 0.9743 0.9853 1.4109 0.9907 1.4121 0.9868 0.9866 0.9934 0.9941 0.9855 0 14 1 8 1 15 2 9 3 4 3 5 3 9 4 6 4 7 5 8 5 20 5 21 6 10 6 11 7 12 7 13 8 22 8 23 9 14 10 24 10 25 10 26 11 27 11 28 11 29 12 16 12 30 13 17 13 31 14 32 14 33 15 19 15 34 15 35 16 18 16 36 17 18 17 37 18 38 19 39 19 40 19 41 -0.025552969 -1288.449280866605 -3.13635 3.73054 0.59419 -23.54669 22.22985 -1.31684 -4.32933 3.77742 -0.55191 1.54652 3.93094