Orca 4.2.1 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 42 Cl O N N 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 3 3 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 5 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43nClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:5.3508,2.3629,.1018;-2.6497,-.8387,1.7706;-1.2288,-2.5373,-.204;-1.0065,-3.0244,1.0203;.616,-3.679,-.3725;-2.374,-.4245,.4531;-3.5665,.5108,.0488;-.9908,.2635,.4758;-2.3438,-1.6571,-.4793;-3.4219,1.8726,.7363;-3.671,.7353,-1.4662;-4.9009,-.0995,.5035;-.3899,.8056,-.824;1.0476,1.2008,-.6243;-.2486,-2.9373,-1.0212;1.4063,2.5295,-.4313;2.0521,.2375,-.5831;.1099,-3.7006,.8735;2.7243,2.8969,-.2064;3.3739,.5852,-.3616;3.703,1.9185,-.174;-.2777,-.4527,.8955;-1.0275,1.0711,1.2088;-3.2711,-2.223,-.3792;-2.2456,-1.3656,-1.5235;-2.5899,2.456,.3382;-3.2802,1.7673,1.8119;-4.3271,2.462,.5797;-4.4201,1.5028,-1.6669;-3.9995,-.1601,-1.9971;-2.7433,1.0723,-1.9253;-5.7222,.5242,.1447;-5.0666,-1.1002,.1003;-4.9787,-.1624,1.5859;-.9519,1.6728,-1.1744;-.4487,.0615,-1.624;-2.0558,-1.5674,1.9994;-.2084,-2.674,-2.0674;.6442,3.2993,-.4569;1.8054,-.8091,-.7225;.5691,-4.2275,1.6948;2.987,3.9354,-.0595;4.1425,-.1748,-.3362; 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 Number of auxiliary basis functions 1273 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 970 ENuc 1848.0250699162 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.959e-06 Time for diagonalization 0.557 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.299 sec Total time needed 0.860 sec 17 8 7 7 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 1 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43nClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:5.3508,2.3629,.1018;-2.6497,-.8387,1.7706;-1.2288,-2.5373,-.204;-1.0065,-3.0244,1.0203;.616,-3.679,-.3725;-2.374,-.4245,.4531;-3.5665,.5108,.0488;-.9908,.2635,.4758;-2.3438,-1.6571,-.4793;-3.4219,1.8726,.7363;-3.671,.7353,-1.4662;-4.9009,-.0995,.5035;-.3899,.8056,-.824;1.0476,1.2008,-.6243;-.2486,-2.9373,-1.0212;1.4063,2.5295,-.4313;2.0521,.2375,-.5831;.1099,-3.7006,.8735;2.7243,2.8969,-.2064;3.3739,.5852,-.3616;3.703,1.9185,-.174;-.2777,-.4527,.8955;-1.0275,1.0711,1.2088;-3.2711,-2.223,-.3792;-2.2456,-1.3656,-1.5235;-2.5899,2.456,.3382;-3.2802,1.7673,1.8119;-4.3271,2.462,.5797;-4.4201,1.5028,-1.6669;-3.9995,-.1601,-1.9971;-2.7433,1.0723,-1.9253;-5.7222,.5242,.1447;-5.0666,-1.1002,.1003;-4.9787,-.1624,1.5859;-.9519,1.6728,-1.1744;-.4487,.0615,-1.624;-2.0558,-1.5674,1.9994;-.2084,-2.674,-2.0674;.6442,3.2993,-.4569;1.8054,-.8091,-.7225;.5691,-4.2275,1.6948;2.987,3.9354,-.0595;4.1425,-.1748,-.3362; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43nClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:5.3508,2.3629,.1018;-2.6497,-.8387,1.7706;-1.2288,-2.5373,-.204;-1.0065,-3.0244,1.0203;.616,-3.679,-.3725;-2.374,-.4245,.4531;-3.5665,.5108,.0488;-.9908,.2635,.4758;-2.3438,-1.6571,-.4793;-3.4219,1.8726,.7363;-3.671,.7353,-1.4662;-4.9009,-.0995,.5035;-.3899,.8056,-.824;1.0476,1.2008,-.6243;-.2486,-2.9373,-1.0212;1.4063,2.5295,-.4313;2.0521,.2375,-.5831;.1099,-3.7006,.8735;2.7243,2.8969,-.2064;3.3739,.5852,-.3616;3.703,1.9185,-.174;-.2777,-.4527,.8955;-1.0275,1.0711,1.2088;-3.2711,-2.223,-.3792;-2.2456,-1.3656,-1.5235;-2.5899,2.456,.3382;-3.2802,1.7673,1.8119;-4.3271,2.462,.5797;-4.4201,1.5028,-1.6669;-3.9995,-.1601,-1.9971;-2.7433,1.0723,-1.9253;-5.7222,.5242,.1447;-5.0666,-1.1002,.1003;-4.9787,-.1624,1.5859;-.9519,1.6728,-1.1744;-.4487,.0615,-1.624;-2.0558,-1.5674,1.9994;-.2084,-2.674,-2.0674;.6442,3.2993,-.4569;1.8054,-.8091,-.7225;.5691,-4.2275,1.6948;2.987,3.9354,-.0595;4.1425,-.1748,-.3362; -1322.71287433 1848.02506992 -3170.73794425 -5477.20057385 2306.46262960 -2640.89820682 1318.18533249 2.00343468 82.000084928778 82.000084928778 164.000169857556 -106.462175758898 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.1715 -523.1475 -395.3427 -393.5540 -392.5514 -281.8463 -281.6868 -281.4413 -281.3068 -281.2572 -280.3266 -280.2261 -280.0909 -280.0854 -280.0725 -280.0301 -279.9988 -279.7766 -279.5838 -279.3418 -279.2288 -260.4716 -199.3071 -199.0752 -199.0685 -33.4558 -31.2501 -28.3974 -27.6812 -26.7328 -26.3647 -25.8760 -24.8139 -23.9341 -23.7923 -22.9167 -22.0896 -21.8052 -21.3260 -20.6607 -20.1624 -20.0421 -19.5280 -19.0032 -17.9683 -17.5915 -17.4222 -16.9539 -16.2546 -16.1104 -15.9200 -15.8348 -15.4070 -15.1693 -14.8167 -14.6239 -14.5394 -14.4564 -14.2019 -14.1440 -14.1046 -13.7155 -13.4908 -13.0785 -12.9776 -12.7113 -12.6490 -12.5401 -12.3790 -12.2541 -11.9551 -11.6984 -11.6113 -11.4740 -11.0947 -11.0590 -10.8578 -10.6880 -10.2824 -9.9312 -9.6650 -8.8784 1.3231 1.4476 1.7683 2.5878 2.9297 2.9981 3.2010 3.5886 3.7081 3.9632 4.2587 4.3203 4.4524 4.5170 4.6353 4.7110 4.7996 4.8739 5.1941 5.2448 5.2953 5.4134 5.6449 5.7993 5.9009 5.9638 6.0341 6.1964 6.2647 6.4308 6.5360 6.5797 6.7866 6.9628 7.1145 7.1875 7.4716 7.6253 7.7222 7.8482 8.0214 8.1444 8.1713 8.4165 8.5136 8.6342 8.7411 8.9397 9.0740 9.1109 9.2212 9.4177 9.4490 9.6607 9.7197 9.8760 10.0717 10.2230 10.3907 10.4287 10.5936 10.6939 10.9185 11.0588 11.1980 11.2702 11.3642 11.5032 11.5492 11.6712 11.8389 12.0198 12.1582 12.2607 12.3245 12.3989 12.5212 12.6100 12.7715 12.8210 12.9529 13.0209 13.1198 13.1723 13.3530 13.4935 13.5369 13.6611 13.8129 13.9246 13.9989 14.0453 14.1189 14.2880 14.4375 14.5299 14.6933 14.7583 14.7864 14.9156 15.0940 15.1626 15.3636 15.4819 15.5243 15.6481 15.7154 15.8178 15.9690 16.0207 16.2213 16.4082 16.5435 16.6228 16.7207 16.7583 17.0244 17.1343 17.2573 17.4098 17.5894 17.7332 17.7994 18.0601 18.1133 18.3051 18.5033 18.6593 18.8430 19.0679 19.2452 19.2962 19.3817 19.5333 19.7671 19.8751 20.1307 20.2985 20.4388 20.5196 20.6784 20.9248 20.9700 21.2450 21.4718 21.5441 21.7290 21.8228 21.9037 22.0453 22.2001 22.3306 22.5752 22.6417 22.8467 22.9912 23.2498 23.3320 23.5967 23.6867 23.8805 23.9088 24.3405 24.3879 24.5497 24.6313 24.8112 25.0472 25.1637 25.3528 25.6806 25.8707 25.9898 26.2838 26.3304 26.5118 26.7080 27.0753 27.2614 27.3630 27.5251 27.6861 28.0704 28.2885 28.4370 28.5583 28.5811 28.7448 29.0017 29.1322 29.1996 29.3039 29.4367 29.5697 29.7483 29.8295 29.8827 30.2367 30.2907 30.5210 30.7636 31.0359 31.1253 31.3061 31.4461 31.6205 31.6313 31.9825 32.0521 32.3157 32.5468 32.5991 32.7927 33.0368 33.2593 33.4375 33.5656 33.6520 33.9982 34.1649 34.2964 34.3590 34.7215 34.7716 34.9338 35.2073 35.4436 35.5656 35.6479 35.9743 36.0631 36.3211 36.3973 36.4482 36.9089 36.9777 37.1096 37.1328 37.3472 37.4227 37.7420 37.9582 38.1178 38.2476 38.3204 38.3841 38.5807 38.7322 38.8305 38.9912 39.1363 39.2620 39.4272 39.7199 39.7694 39.8530 40.0166 40.2350 40.3982 40.6494 40.7529 41.1365 41.1565 41.2768 41.4431 41.8093 41.8589 41.9216 42.0814 42.3088 42.4368 42.5109 42.6820 42.8610 43.0923 43.1728 43.3710 43.5492 43.6803 43.8559 43.9776 44.0686 44.3502 44.4464 44.5464 44.6233 44.7240 44.9545 45.2462 45.4311 45.7907 45.8754 45.9534 46.0971 46.2759 46.4868 46.6802 46.7837 46.8970 47.0122 47.0541 47.3197 47.6363 47.7800 47.9656 48.2226 48.3790 48.4641 48.7138 48.9087 48.9872 49.2783 49.2949 49.3522 49.6114 49.9690 50.2484 50.4186 50.5486 50.6935 50.9181 51.0493 51.2866 51.4141 51.4386 51.9263 52.1349 52.3073 52.5882 52.6724 52.9334 53.2081 53.6427 53.7341 53.9713 54.1895 54.6974 54.8475 55.0436 55.3847 55.6183 55.8113 56.2432 56.4460 56.8009 56.8998 57.0953 57.3776 57.7076 57.9518 58.1751 58.3576 58.6396 58.8947 59.0775 59.2250 59.3657 59.5145 59.6601 60.0535 60.1227 60.3186 60.5227 61.1797 61.2879 61.5903 61.7808 62.2290 62.5537 62.8406 63.0668 63.1156 63.3017 63.4687 63.5782 64.0314 64.2737 64.4196 64.7501 65.0659 65.1155 65.3852 65.5534 65.9448 66.0828 66.1651 66.3746 66.8134 66.9574 67.2974 67.4086 67.7138 68.3840 68.5303 68.7318 69.3819 69.8869 70.4377 70.5290 70.9412 71.2624 71.5428 72.2166 72.4812 72.5177 72.5890 73.0753 73.4343 73.5131 73.9607 74.1175 74.4311 74.7865 74.9463 75.0424 75.2380 75.4655 75.8018 75.8111 76.4820 76.5540 77.0067 77.1028 77.1960 77.3928 77.6520 77.8239 78.0205 78.2340 78.4729 78.6068 78.7572 78.9351 79.1744 79.3002 79.3218 79.4780 79.6662 79.8535 80.0503 80.1833 80.5061 80.6164 80.7692 81.0168 81.1515 81.2863 81.3475 81.5997 81.7614 81.8482 81.9810 82.0640 82.1310 82.3334 82.6962 82.7398 82.7971 82.8489 83.0319 83.1883 83.5695 83.6584 83.8887 83.9860 84.2922 84.3013 84.4530 84.8085 85.0051 85.0981 85.1372 85.2886 85.4937 85.6155 85.6857 85.8828 85.9128 86.0895 86.2495 86.5488 86.6593 87.0195 87.0994 87.4256 87.6343 87.7278 87.8884 88.1714 88.4064 88.6290 88.7739 89.0414 89.1862 89.3035 89.3329 89.4476 89.5069 89.8718 89.9875 90.1321 90.2546 90.3812 90.5930 90.7226 90.8561 90.9560 91.0789 91.2958 91.3863 91.4243 91.6683 91.7359 91.9573 92.0461 92.2776 92.5410 92.8060 92.8602 92.9987 93.0990 93.3081 93.3497 93.6467 93.7617 93.9517 94.1815 94.1981 94.5331 94.6569 94.7616 94.9532 95.0212 95.3221 95.5845 95.8740 95.9032 96.2238 96.4526 96.5376 96.8106 96.8736 97.0728 97.1516 97.3173 97.5119 97.8140 98.0337 98.1929 98.2896 98.5613 98.7103 99.0145 99.0898 99.2019 99.2320 99.4388 99.7050 99.9672 100.2420 100.2941 100.5455 100.7466 100.9196 101.1020 101.2662 101.3931 101.5907 101.6236 101.8440 101.9776 102.4570 102.5617 102.7848 103.0080 103.0792 103.0981 103.2322 103.3037 103.4117 103.8910 103.9649 104.0756 104.2682 104.4030 104.5576 104.7064 105.0861 105.2370 105.4845 105.5841 105.5875 105.7378 106.0114 106.0849 106.1448 106.5206 106.8367 106.8961 107.0985 107.2251 107.4543 107.4994 107.8038 107.9942 108.2237 108.4521 108.7374 108.8093 108.9535 109.1036 109.1944 109.3134 109.4269 109.5335 109.7138 110.1706 110.4125 110.4251 110.5576 111.0507 111.1360 111.2550 111.6365 111.6832 112.0774 112.2157 112.3231 112.7728 112.8355 113.1976 113.2926 113.5703 113.6256 113.8165 114.0708 114.1888 114.2904 114.4566 114.5837 114.8488 115.0220 115.0656 115.1898 115.6111 115.7799 115.9914 116.1972 116.4347 116.4837 116.8430 116.9353 117.0299 117.1433 117.3005 117.6161 117.6657 117.8067 117.9744 118.1078 118.3242 118.5352 118.8519 119.0289 119.1550 119.2103 119.3683 119.5502 119.8169 120.1708 120.1789 120.2723 120.4041 120.5569 120.6994 120.9623 121.1883 121.3217 121.4313 121.9329 122.1464 122.2328 122.6155 122.8631 123.0805 123.2610 123.3473 123.6439 123.8183 124.0833 124.2547 124.9317 125.1296 125.2276 125.7045 126.0990 126.3579 126.7358 127.1248 127.2909 127.4301 127.7162 127.8867 128.0466 128.5950 128.6214 128.8119 128.9526 129.3520 129.5880 129.9198 130.2138 130.3919 130.6871 130.8213 130.8753 131.1317 131.2533 131.6293 131.7467 131.7887 131.8946 132.3035 132.4764 132.6828 132.7807 133.0591 133.1467 133.6055 133.7805 133.8505 134.0429 134.4255 134.4505 134.6150 135.0803 135.3106 135.5487 135.7080 135.8016 135.9902 136.0568 136.2827 136.6663 136.8871 137.0680 137.3510 137.6753 138.0152 138.2677 138.3640 138.5961 139.1205 139.2323 139.3528 139.3914 140.2394 140.4114 140.4846 140.8755 141.3690 141.4338 141.7057 141.8454 142.1793 142.3774 142.4685 142.8033 143.6209 143.7488 144.1109 144.3590 144.5650 144.7212 145.2765 145.3823 145.6672 145.8583 145.9027 146.4109 146.6212 146.9215 147.2230 147.3025 147.5210 147.9046 148.1860 148.4123 148.5768 149.0127 149.2089 149.3590 149.7778 149.8710 150.1830 150.2629 150.6930 150.8532 151.0650 151.3577 151.5125 151.7990 152.0973 152.3529 152.5574 152.9135 153.1854 153.6035 153.7867 154.1394 154.4036 154.5091 155.1369 155.1680 155.4270 155.8092 156.4066 156.6924 156.9171 156.9980 157.4560 157.7583 157.7914 158.0432 158.4397 158.8183 158.8554 159.2800 159.3485 159.5673 159.9580 160.2555 160.5425 161.0468 161.2012 162.0282 162.3209 162.6344 162.8431 163.0756 164.2137 165.3027 167.5485 169.2959 171.0582 171.3636 172.6951 176.1102 178.7321 181.4254 183.0172 186.5046 187.1704 188.6227 193.8082 197.3686 198.5555 205.6765 210.0755 221.7083 223.0799 223.5740 227.4436 229.7435 294.9811 297.5509 312.6979 616.3753 626.4961 626.7582 628.8468 634.1935 635.2509 637.0028 639.9609 641.4560 643.5798 644.5711 647.6140 648.0549 649.1930 652.9919 656.0005 713.0596 879.1001 884.1186 903.1620 1213.5310 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 42 Cl O N N 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 -0.084168 -0.381403 0.145105 -0.353777 -0.332371 0.514736 0.173600 -0.316232 -0.277708 -0.340493 -0.360065 -0.323930 -0.140449 0.058450 0.006600 -0.176481 -0.202549 0.085706 -0.133108 -0.148273 0.097050 0.108845 0.114031 0.141577 0.104207 0.085040 0.112105 0.089032 0.098005 0.090827 0.108206 0.086837 0.077233 0.112403 0.083966 0.099438 0.193267 0.148689 0.109309 0.148987 0.136898 0.119563 0.121294 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 Cl O N N 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 17.0842 8.3814 6.8549 7.3538 7.3324 5.4853 5.8264 6.3162 6.2777 6.3405 6.3601 6.3239 6.1404 5.9416 5.9934 6.1765 6.2025 5.9143 6.1331 6.1483 5.9030 0.8912 0.8860 0.8584 0.8958 0.9150 0.8879 0.9110 0.9020 0.9092 0.8918 0.9132 0.9228 0.8876 0.9160 0.9006 0.8067 0.8513 0.8907 0.8510 0.8631 0.8804 0.8787 17.0000 8.0000 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 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 -0.0842 -0.3814 0.1451 -0.3538 -0.3324 0.5147 0.1736 -0.3162 -0.2777 -0.3405 -0.3601 -0.3239 -0.1404 0.0584 0.0066 -0.1765 -0.2025 0.0857 -0.1331 -0.1483 0.0970 0.1088 0.1140 0.1416 0.1042 0.0850 0.1121 0.0890 0.0980 0.0908 0.1082 0.0868 0.0772 0.1124 0.0840 0.0994 0.1933 0.1487 0.1093 0.1490 0.1369 0.1196 0.1213 1.2218 2.0660 3.2687 2.8589 3.0207 3.5808 3.7200 3.9857 3.9662 3.9275 3.9270 3.9657 3.7352 3.5887 4.0501 4.0333 3.9882 4.0160 4.0242 4.0775 3.9043 1.0215 1.0172 0.9986 0.9922 0.9985 1.0160 1.0117 1.0113 0.9976 1.0010 1.0027 1.0101 1.0165 1.0215 1.0069 1.0886 0.9981 1.0110 1.0007 1.0002 1.0132 1.0154 1.2218 2.0660 3.2687 2.8589 3.0207 3.5808 3.7200 3.9857 3.9662 3.9275 3.9270 3.9657 3.7352 3.5887 4.0501 4.0333 3.9882 4.0160 4.0242 4.0775 3.9043 1.0215 1.0172 0.9986 0.9922 0.9985 1.0160 1.0117 1.0113 0.9976 1.0010 1.0027 1.0101 1.0165 1.0215 1.0069 1.0886 0.9981 1.0110 1.0007 1.0002 1.0132 1.0154 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9999 0.9652 0.9731 1.0242 0.8980 1.3123 0.1144 1.5659 1.5639 1.3835 0.9142 0.9371 0.8084 0.9244 0.9117 0.9506 0.8490 1.0155 1.0052 0.9844 1.0343 0.9862 0.9994 0.9954 0.9945 0.9934 0.9954 0.9945 0.9810 0.9909 0.7968 1.0254 1.0245 1.3704 1.3446 0.9729 1.4679 0.9770 1.4944 0.9555 0.9741 1.3991 0.9729 1.3925 0.9742 0 20 1 5 1 36 2 3 2 8 2 14 3 14 3 17 4 14 4 17 5 6 5 7 5 8 6 9 6 10 6 11 7 12 7 21 7 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 31 11 32 11 33 12 13 12 34 12 35 13 15 13 16 14 37 15 18 15 38 16 19 16 39 17 40 18 20 18 41 19 20 19 42 -0.024424188 -1322.737298518715 -42.18494 41.06943 -1.11551 1.19601 -0.97125 0.22476 -3.30717 2.45924 -0.84793 1.41911 3.60708