Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 N N N N C C C 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 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41nClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:3.9424,-3.4679,1.1225;-3.4482,.3412,.2764;-3.9128,1.1791,1.2122;-4.674,-.8982,1.5736;-.675,-1.889,-.2298;-1.0535,.6906,-.4053;-.7507,1.3855,.9429;-2.5644,.8094,-.7544;-.2804,1.3017,-1.567;.7304,1.6161,1.2473;1.5618,.364,1.2366;-.7805,-.7456,-.2941;.4617,.5321,-2.4545;-.3406,2.6796,-1.7668;1.3919,-.6126,2.2137;2.4992,.1363,.2361;1.1346,1.127,-3.513;.3321,3.2739,-2.8217;-3.9124,-.8979,.5115;1.0746,2.4979,-3.7001;2.1154,-1.7911,2.1858;3.2357,-1.0375,.1932;-4.6415,.3929,1.9649;3.034,-1.9986,1.1683;-1.2049,.7996,1.7438;-1.2696,2.3463,.958;-2.8058,1.855,-.9368;-2.7628,.2579,-1.6739;.7874,2.0904,2.2308;1.1463,2.3371,.5413;.5336,-.5394,-2.32;-.9095,3.3067,-1.0905;.6718,-.4612,3.0096;2.658,.8848,-.5305;1.7101,.5103,-4.1906;.2765,4.346,-2.9558;-3.6662,-1.7489,-.1047;1.602,2.9605,-4.5236;1.9652,-2.5457,2.9452;3.96,-1.2014,-.5927;-5.1748,.7647,2.8258; 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 1365 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 993 ENuc 2106.6201365107 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 6.161e-06 Time for diagonalization 0.604 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.306 sec Total time needed 0.913 sec 17 7 7 7 7 6 6 6 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 1 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41nClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:3.9424,-3.4679,1.1225;-3.4482,.3412,.2764;-3.9128,1.1791,1.2122;-4.674,-.8982,1.5736;-.675,-1.889,-.2298;-1.0535,.6906,-.4053;-.7507,1.3855,.9429;-2.5644,.8094,-.7544;-.2804,1.3017,-1.567;.7304,1.6161,1.2473;1.5618,.364,1.2366;-.7805,-.7456,-.2941;.4617,.5321,-2.4545;-.3406,2.6796,-1.7668;1.3919,-.6126,2.2137;2.4992,.1363,.2361;1.1346,1.127,-3.513;.3321,3.2739,-2.8217;-3.9124,-.8979,.5115;1.0746,2.4979,-3.7001;2.1154,-1.7911,2.1858;3.2357,-1.0375,.1932;-4.6415,.3929,1.9649;3.034,-1.9986,1.1683;-1.2049,.7996,1.7438;-1.2696,2.3463,.958;-2.8058,1.855,-.9368;-2.7628,.2579,-1.6739;.7874,2.0904,2.2308;1.1463,2.3371,.5413;.5336,-.5394,-2.32;-.9095,3.3067,-1.0905;.6718,-.4612,3.0096;2.658,.8848,-.5305;1.7101,.5103,-4.1906;.2765,4.346,-2.9558;-3.6662,-1.7489,-.1047;1.602,2.9605,-4.5236;1.9652,-2.5457,2.9452;3.96,-1.2014,-.5927;-5.1748,.7647,2.8258; 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 8 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41nClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:3.9424,-3.4679,1.1225;-3.4482,.3412,.2764;-3.9128,1.1791,1.2122;-4.674,-.8982,1.5736;-.675,-1.889,-.2298;-1.0535,.6906,-.4053;-.7507,1.3855,.9429;-2.5644,.8094,-.7544;-.2804,1.3017,-1.567;.7304,1.6161,1.2473;1.5618,.364,1.2366;-.7805,-.7456,-.2941;.4617,.5321,-2.4545;-.3406,2.6796,-1.7668;1.3919,-.6126,2.2137;2.4992,.1363,.2361;1.1346,1.127,-3.513;.3321,3.2739,-2.8217;-3.9124,-.8979,.5115;1.0746,2.4979,-3.7001;2.1154,-1.7911,2.1858;3.2357,-1.0375,.1932;-4.6415,.3929,1.9649;3.034,-1.9986,1.1683;-1.2049,.7996,1.7438;-1.2696,2.3463,.958;-2.8058,1.855,-.9368;-2.7628,.2579,-1.6739;.7874,2.0904,2.2308;1.1463,2.3371,.5413;.5336,-.5394,-2.32;-.9095,3.3067,-1.0905;.6718,-.4612,3.0096;2.658,.8848,-.5305;1.7101,.5103,-4.1906;.2765,4.346,-2.9558;-3.6662,-1.7489,-.1047;1.602,2.9605,-4.5236;1.9652,-2.5457,2.9452;3.96,-1.2014,-.5927;-5.1748,.7647,2.8258; -1413.51080294 2106.62013651 -3520.13093945 -6113.02144780 2592.89050834 -2822.25945497 1408.74865202 2.00338041 87.999978256910 87.999978256910 175.999956513819 -115.428102108341 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.0983 -395.1575 -393.2916 -392.6487 -392.3000 -281.9517 -281.8161 -281.6108 -281.3905 -280.9918 -280.9222 -280.8210 -280.4544 -280.4145 -280.3443 -280.3000 -280.2885 -280.2758 -280.1642 -280.1263 -280.0138 -279.9966 -279.9582 -279.9540 -260.3985 -199.2339 -199.0024 -198.9953 -33.2097 -28.6869 -28.1307 -27.6223 -27.5074 -26.7069 -26.3629 -25.8955 -24.6138 -24.1844 -23.8851 -23.8039 -22.9901 -22.1473 -20.7624 -20.3293 -20.3134 -19.9910 -19.6775 -19.4738 -18.9115 -18.2392 -17.7519 -17.0516 -16.8490 -16.7220 -16.0963 -15.7748 -15.6948 -15.4935 -15.3557 -15.1433 -15.0169 -14.7818 -14.5889 -14.5110 -14.3336 -14.1294 -13.8525 -13.6278 -13.5334 -13.2302 -12.9865 -12.8952 -12.5865 -12.4482 -12.2762 -12.1558 -12.0104 -11.9519 -11.6367 -11.3728 -11.0155 -10.7319 -10.4326 -10.0644 -9.9578 -9.7569 -9.5191 -8.8269 0.8822 1.0847 1.3897 1.5101 1.9875 2.6555 2.7465 2.9221 3.1147 3.2678 3.3706 3.5410 3.6812 3.8516 4.1928 4.4276 4.5533 4.6126 4.7260 4.7821 4.9191 4.9784 5.0808 5.1221 5.3823 5.5250 5.6232 5.7086 6.0421 6.1009 6.2504 6.3062 6.3691 6.4597 6.9318 7.0517 7.2194 7.2586 7.4362 7.5699 7.8179 7.9169 8.0035 8.0722 8.1773 8.3047 8.3199 8.4178 8.6401 8.7127 8.8165 8.9580 9.0996 9.1643 9.2631 9.4799 9.5234 9.7406 9.9010 9.9799 10.0158 10.1006 10.2395 10.2664 10.4507 10.5521 10.8330 10.8821 11.1097 11.2758 11.3284 11.4352 11.4707 11.5870 11.6764 11.7715 11.9659 12.0152 12.1527 12.2365 12.3618 12.4380 12.5564 12.6203 12.6751 12.8147 12.8667 12.9722 13.1201 13.2046 13.2782 13.3578 13.4760 13.5923 13.6810 13.7557 13.8312 13.9112 14.0525 14.1905 14.2682 14.3452 14.5622 14.5965 14.7425 14.7908 14.9600 15.0661 15.1604 15.2108 15.3148 15.4026 15.6321 15.6583 15.9283 15.9735 16.0532 16.1460 16.2644 16.3496 16.4829 16.6145 16.7300 16.9450 16.9964 17.3028 17.5239 17.6562 17.8453 17.9078 18.0498 18.1636 18.3528 18.5043 18.6903 18.7589 18.8898 19.1315 19.2299 19.4887 19.5785 19.7718 19.8541 20.0457 20.1755 20.2393 20.3592 20.5216 20.6078 20.8235 20.9518 21.0554 21.1006 21.2582 21.4110 21.4919 21.5489 21.8935 22.0063 22.1522 22.3898 22.5442 22.5581 22.6714 22.8647 22.9384 23.1743 23.1940 23.5148 23.6993 23.7907 23.8324 23.9791 24.2635 24.5004 24.5660 24.8070 25.0186 25.2698 25.3056 25.5393 25.5745 25.9476 26.1438 26.2169 26.3736 26.5020 26.6512 26.7627 26.8741 27.2598 27.3394 27.5939 27.7861 27.8663 28.0749 28.2209 28.4023 28.5322 28.7349 28.8918 28.9776 29.0306 29.1614 29.4834 29.6862 29.7937 29.9300 30.0174 30.3024 30.4557 30.6408 30.7475 30.7946 30.9663 31.1964 31.3785 31.5335 31.5910 31.7912 32.0364 32.1995 32.4273 32.5778 32.7319 32.7977 32.8831 33.1345 33.2925 33.4316 33.6983 33.7613 34.1207 34.2814 34.4449 34.5605 34.7753 34.7949 34.8276 35.0396 35.2678 35.7129 35.8139 35.9792 36.0212 36.1531 36.4883 36.5781 36.7792 36.8739 37.0446 37.1706 37.3290 37.4548 37.6334 37.7876 37.8848 37.9314 38.1673 38.2731 38.3461 38.5785 38.7891 38.8145 39.2268 39.3276 39.4052 39.4995 39.5419 39.8919 39.9524 39.9944 40.2084 40.2858 40.4344 40.6510 40.7424 40.9417 41.2239 41.4617 41.4921 41.7865 41.9377 42.1044 42.2963 42.3188 42.4979 42.6192 42.7250 43.0161 43.1374 43.2268 43.3641 43.4071 43.5397 43.7620 43.9284 44.1474 44.1868 44.2834 44.4966 44.6070 44.7463 44.9479 45.1248 45.3145 45.3954 45.6506 45.7355 45.9899 46.1264 46.2232 46.4631 46.7429 46.9621 47.1162 47.3297 47.3475 47.5012 47.6703 47.9494 48.1645 48.4379 48.7105 48.7387 48.8264 48.9773 49.2746 49.3526 49.6479 49.6978 50.0620 50.1859 50.3756 50.7144 50.9057 50.9337 51.1644 51.3175 51.4974 51.5381 51.7544 52.1124 52.2011 52.3513 52.4345 52.6192 52.8487 53.0183 53.1495 53.2079 53.5629 53.8980 54.0532 54.2002 54.4328 54.7333 54.8532 55.2194 55.6611 55.7859 56.0051 56.1133 56.4001 56.6932 57.1931 57.3109 57.4839 57.5634 58.1470 58.3060 58.4453 58.6367 58.7985 58.9287 59.1941 59.3749 59.6223 59.7185 59.8026 60.0524 60.1424 60.2212 60.7799 61.0862 61.3400 61.7488 61.9476 62.2053 62.3641 63.0143 63.2362 63.2974 63.5141 63.9945 64.0816 64.3758 64.5634 64.8328 65.0492 65.3217 65.6382 65.8040 65.9987 66.2299 66.4457 66.6160 66.7429 66.7871 67.0458 67.3225 67.6221 67.7948 67.8682 68.0637 68.4715 68.8766 68.9286 69.1719 69.7253 70.2518 70.6216 70.7370 71.0068 71.3299 71.4028 71.6878 72.2349 72.5812 72.8677 73.0280 73.6399 73.9388 74.1278 74.2312 74.3868 74.7379 74.9992 75.1415 75.4675 75.5560 75.9383 76.1532 76.2090 76.4117 76.7016 77.0577 77.1459 77.3451 77.3991 77.5280 77.6940 77.7499 77.9231 78.2114 78.3630 78.4776 78.7217 78.8921 79.0832 79.4983 79.5534 79.6818 79.9136 80.0262 80.1148 80.3418 80.5625 80.6100 80.8364 81.0508 81.1197 81.3186 81.5291 81.8087 81.9756 82.1814 82.2839 82.3308 82.5230 82.6426 82.7494 82.7696 82.8879 83.1359 83.2107 83.4349 83.7930 83.9871 84.2844 84.3402 84.5068 84.5940 84.7559 84.8678 85.0080 85.1420 85.3719 85.4338 85.4865 85.6914 85.7570 85.9335 86.0476 86.1795 86.3991 86.5075 86.9067 86.9510 87.0621 87.2446 87.4332 87.5155 87.6186 87.6900 87.8941 87.9508 88.1057 88.3648 88.4543 88.7323 88.9229 89.1576 89.2737 89.2931 89.6040 89.6130 89.7320 90.0353 90.1709 90.3491 90.4298 90.5052 90.5856 90.7753 90.9139 91.0317 91.1614 91.3242 91.4351 91.6658 91.9196 92.0563 92.1043 92.4561 92.4871 92.6723 92.7883 92.8712 92.9240 93.0757 93.2286 93.3543 93.5372 93.6043 93.7711 93.9981 94.0862 94.1575 94.5349 94.7135 94.7256 94.9672 95.1196 95.2776 95.4055 95.5698 95.6472 95.8686 96.0151 96.0878 96.3397 96.6141 96.7417 96.8698 97.1620 97.3368 97.3485 97.7141 97.8704 98.2294 98.3344 98.3966 98.5831 98.6916 98.9810 99.1638 99.3055 99.4948 99.5002 99.6441 99.7720 100.1350 100.2214 100.4886 100.5546 100.7001 101.0928 101.1599 101.4595 101.7571 101.7964 102.2562 102.3656 102.7453 102.9906 103.1856 103.2323 103.4241 103.7203 103.8123 104.1271 104.1476 104.3037 104.3618 104.4775 104.9381 105.1484 105.2120 105.3208 105.4958 105.5853 105.6958 105.7656 105.9890 106.1815 106.3765 106.6351 106.8244 106.8860 107.0838 107.1982 107.2562 107.3567 107.5013 107.5842 107.7901 107.9354 108.1643 108.2606 108.4423 108.5087 108.6393 108.7295 109.0517 109.1633 109.3854 109.4828 109.5020 109.7756 110.0501 110.1883 110.3495 110.6404 110.9924 111.1443 111.4627 111.5674 111.6850 111.7434 111.8729 112.1939 112.4200 112.5515 112.7546 113.1074 113.1834 113.2659 113.7983 114.0250 114.2077 114.3572 114.6419 114.8483 115.0707 115.3169 115.4751 115.8337 115.9552 116.1826 116.3282 116.7468 116.7855 116.9208 117.2577 117.3536 117.5272 117.6279 117.7335 117.9007 118.3016 118.3110 118.5573 118.6331 118.7971 118.8166 119.0895 119.1803 119.4510 119.5258 119.8776 119.9937 120.0376 120.0949 120.2710 120.5038 120.7862 121.1079 121.2544 121.3400 121.5803 121.7564 121.9584 122.0233 122.3855 122.8036 123.1400 123.1665 123.4946 123.8945 124.1385 124.2747 124.7252 124.9719 125.5003 126.1198 126.2859 126.4473 126.6403 126.8321 127.0449 127.3408 127.5577 127.8314 128.0739 128.4704 128.6390 128.8459 128.9736 129.0517 129.3835 129.4822 129.7268 129.9042 130.1972 130.4354 131.0488 131.1782 131.2788 131.5428 131.7944 131.9251 132.1161 132.2778 132.3455 132.5656 132.5752 132.8961 133.0481 133.2863 133.3995 134.0124 134.2311 134.2587 134.4799 134.8188 134.8349 135.2270 135.4333 135.6467 135.8185 136.4014 136.5130 136.6470 136.9316 137.4557 137.6740 138.0303 138.3447 138.3830 138.5259 138.5711 138.7588 138.9997 139.2829 139.3675 139.7242 139.9770 140.0433 140.3540 140.6523 141.3117 141.5607 141.7710 142.3703 142.4920 143.3073 143.4529 143.8366 144.0242 144.1884 144.3790 144.7128 145.1870 145.7832 145.9660 146.1408 146.4696 146.6709 147.0159 147.3190 147.6055 147.7553 148.0502 148.2904 148.4660 148.6265 148.7918 148.9334 149.3785 149.5125 149.8600 150.4818 150.9177 151.2534 151.3812 151.6606 152.0300 152.3849 152.6290 152.8956 153.1796 153.5776 153.8102 154.3124 154.5435 155.5814 156.0027 156.1414 156.3156 156.6165 157.1456 157.5876 157.6544 157.9810 158.4633 158.7943 158.8613 159.4071 159.6592 159.9266 160.0547 160.8064 161.5845 161.8904 162.5684 162.9688 163.5269 165.0131 165.9403 166.9874 167.4731 168.0564 170.9072 171.4530 171.8293 172.0834 173.6580 175.8403 178.9346 183.2221 184.5417 196.0796 221.8295 223.1413 223.7721 227.5441 229.8593 295.1173 297.6150 312.7833 617.2753 622.4846 627.9127 630.3355 634.2384 634.8633 634.9336 635.4496 636.4939 637.4951 637.9545 640.0988 641.4165 642.6832 646.1414 647.8598 648.5688 655.9759 659.1673 713.1983 878.4380 882.9730 883.8893 902.1356 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 N N N N C C C 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 -0.083589 0.100706 -0.319849 -0.329158 0.019755 0.795578 -0.248463 -0.168882 -0.104117 -0.131834 0.046740 -0.502425 -0.213915 -0.287822 -0.169823 -0.152757 -0.099153 -0.118832 0.059664 -0.127117 -0.116044 -0.138407 0.065991 0.109246 0.112809 0.107831 0.131554 0.142409 0.108303 0.098286 0.135017 0.128471 0.106469 0.119947 0.134317 0.132536 0.152451 0.133144 0.117919 0.117732 0.135312 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 N N N N C C C 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 17.0836 6.8993 7.3198 7.3292 6.9802 5.2044 6.2485 6.1689 6.1041 6.1318 5.9533 6.5024 6.2139 6.2878 6.1698 6.1528 6.0992 6.1188 5.9403 6.1271 6.1160 6.1384 5.9340 5.8908 0.8872 0.8922 0.8684 0.8576 0.8917 0.9017 0.8650 0.8715 0.8935 0.8801 0.8657 0.8675 0.8475 0.8669 0.8821 0.8823 0.8647 17.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0836 0.1007 -0.3198 -0.3292 0.0198 0.7956 -0.2485 -0.1689 -0.1041 -0.1318 0.0467 -0.5024 -0.2139 -0.2878 -0.1698 -0.1528 -0.0992 -0.1188 0.0597 -0.1271 -0.1160 -0.1384 0.0660 0.1092 0.1128 0.1078 0.1316 0.1424 0.1083 0.0983 0.1350 0.1285 0.1065 0.1199 0.1343 0.1325 0.1525 0.1331 0.1179 0.1177 0.1353 1.2226 3.3207 2.8497 3.0673 3.1119 3.2218 3.8717 3.8958 3.5993 3.8915 3.5801 4.0584 3.9642 4.0423 4.0055 3.9454 3.9371 4.0017 4.0648 3.9759 4.0315 4.0407 4.0428 3.9261 1.0074 1.0188 1.0138 1.0016 1.0029 1.0094 1.0235 1.0119 1.0135 0.9957 1.0004 1.0003 1.0040 0.9984 1.0119 1.0131 1.0000 1.2226 3.3207 2.8497 3.0673 3.1119 3.2218 3.8717 3.8958 3.5993 3.8915 3.5801 4.0584 3.9642 4.0423 4.0055 3.9454 3.9371 4.0017 4.0648 3.9759 4.0315 4.0407 4.0428 3.9261 1.0074 1.0188 1.0138 1.0016 1.0029 1.0094 1.0235 1.0119 1.0135 0.9957 1.0004 1.0003 1.0040 0.9984 1.0119 1.0131 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9992 1.0298 0.8911 1.2997 0.1087 1.6179 1.6236 1.3662 3.0412 0.8064 0.7915 0.8087 0.8045 0.9190 0.9963 0.9928 0.9961 1.0010 1.3381 1.3242 0.8705 1.0169 1.0343 1.3565 1.3342 1.4520 0.9819 1.5060 0.9870 1.4742 0.9920 1.4525 0.9834 1.4390 0.9760 1.4267 0.9729 0.9586 0.9735 1.3920 0.9677 1.4115 0.9709 0.9738 0 23 1 2 1 7 1 18 2 18 2 22 3 18 3 22 4 11 5 6 5 7 5 8 5 11 6 9 6 24 6 25 7 26 7 27 8 12 8 13 9 10 9 28 9 29 10 14 10 15 12 16 12 30 13 17 13 31 14 20 14 32 15 21 15 33 16 19 16 34 17 19 17 35 18 36 19 37 20 23 20 38 21 23 21 39 22 40 -0.024737906 -1413.535540849030 -7.61457 7.91176 0.29720 19.96258 -17.95841 2.00417 -6.30966 5.22482 -1.08484 2.29824 5.84165