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 42 43 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 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 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/rA:44nClONNN2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;/rC:-4.7656,2.3827,-2.0288;.285,-.6216,-.1468;1.8182,-2.461,1.2216;.771,-3.1099,.7048;2.3387,-4.5808,1.0486;1.4552,-.0681,.4262;2.5637,.112,-.6634;1.1604,1.2678,1.1465;1.8297,-1.0414,1.558;3.0667,-1.2269,-1.2152;1.9964,.9075,-1.8481;3.7676,.8737,-.1023;-.219,1.3785,1.8028;-1.356,1.6231,.8458;2.7466,-3.3792,1.4279;-2.449,.7632,.7861;-1.3491,2.7298,-.0015;1.111,-4.3797,.5977;-3.5025,.9884,-.0881;-2.3901,2.9721,-.8849;-3.4601,2.0926,-.9233;1.2862,2.1046,.4584;1.9212,1.4168,1.9166;2.8308,-.8427,1.9321;1.1413,-.916,2.3943;3.6821,-1.0409,-2.0974;2.2589,-1.8898,-1.5299;3.7027,-1.7605,-.5082;1.2586,.339,-2.4176;2.8041,1.1479,-2.5409;1.5379,1.8532,-1.5541;3.5257,1.9026,.164;4.1977,.3911,.7773;4.5541,.9146,-.8579;-.1725,2.2176,2.5018;-.4405,.5001,2.4132;-.1048,-.0057,-.7778;3.705,-3.1378,1.8593;-2.4842,-.1049,1.433;-.5198,3.4267,.0233;.4457,-5.1224,.1881;-4.3403,.3049,-.1175;-2.3634,3.8385,-1.532;-.0467,-2.5989,.3796; 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 1284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 164 Dim 984 ENuc 1886.2527026749 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.134e-06 Time for diagonalization 0.455 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.399 sec Total time needed 0.888 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 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/rA:44nClONNN2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;/rC:-4.7656,2.3827,-2.0288;.285,-.6216,-.1468;1.8182,-2.461,1.2216;.771,-3.1099,.7048;2.3387,-4.5808,1.0486;1.4552,-.0681,.4262;2.5637,.112,-.6634;1.1604,1.2678,1.1465;1.8297,-1.0414,1.558;3.0667,-1.2269,-1.2152;1.9964,.9075,-1.8481;3.7676,.8737,-.1023;-.219,1.3785,1.8028;-1.356,1.6231,.8458;2.7466,-3.3792,1.4279;-2.449,.7632,.7861;-1.3491,2.7298,-.0015;1.111,-4.3797,.5977;-3.5025,.9884,-.0881;-2.3901,2.9721,-.8849;-3.4601,2.0926,-.9233;1.2862,2.1046,.4584;1.9212,1.4168,1.9166;2.8308,-.8427,1.9321;1.1413,-.916,2.3943;3.6821,-1.0409,-2.0974;2.2589,-1.8898,-1.5299;3.7027,-1.7605,-.5082;1.2586,.339,-2.4176;2.8041,1.1479,-2.5409;1.5379,1.8532,-1.5541;3.5257,1.9026,.164;4.1977,.3911,.7773;4.5541,.9146,-.8579;-.1725,2.2176,2.5018;-.4405,.5001,2.4132;-.1048,-.0057,-.7778;3.705,-3.1378,1.8593;-2.4842,-.1049,1.433;-.5198,3.4267,.0233;.4457,-5.1224,.1881;-4.3403,.3049,-.1175;-2.3634,3.8385,-1.532;-.0467,-2.5989,.3796; 1 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 8 cpcm smd true smdsolvent "WATER" 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/rA:44nClONNN2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;/rC:-4.7656,2.3827,-2.0288;.285,-.6216,-.1468;1.8182,-2.461,1.2216;.771,-3.1099,.7048;2.3387,-4.5808,1.0486;1.4552,-.0681,.4262;2.5637,.112,-.6634;1.1604,1.2678,1.1465;1.8297,-1.0414,1.558;3.0667,-1.2269,-1.2152;1.9964,.9075,-1.8481;3.7676,.8737,-.1023;-.219,1.3785,1.8028;-1.356,1.6231,.8458;2.7466,-3.3792,1.4279;-2.449,.7632,.7861;-1.3491,2.7298,-.0015;1.111,-4.3797,.5977;-3.5025,.9884,-.0881;-2.3901,2.9721,-.8849;-3.4601,2.0926,-.9233;1.2862,2.1046,.4584;1.9212,1.4168,1.9166;2.8308,-.8427,1.9321;1.1413,-.916,2.3943;3.6821,-1.0409,-2.0974;2.2589,-1.8898,-1.5299;3.7027,-1.7605,-.5082;1.2586,.339,-2.4176;2.8041,1.1479,-2.5409;1.5379,1.8532,-1.5541;3.5257,1.9026,.164;4.1977,.3911,.7773;4.5541,.9146,-.8579;-.1725,2.2176,2.5018;-.4405,.5001,2.4132;-.1048,-.0057,-.7778;3.705,-3.1378,1.8593;-2.4842,-.1049,1.433;-.5198,3.4267,.0233;.4457,-5.1224,.1881;-4.3403,.3049,-.1175;-2.3634,3.8385,-1.532;-.0467,-2.5989,.3796; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2479 GEPOL Volume 2268.9555 GEPOL Surface-area 1245.6433 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -1323.17431153 1886.25270267 -3209.42701421 -5531.54894746 2322.12193325 -0.11549857 -2641.66737448 1318.49306295 2.00355045 82.000361565812 82.000361565812 164.000723131623 -106.547891017675 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2417 -523.6949 -396.3296 -395.9861 -393.3443 -282.6321 -282.5621 -281.7163 -281.3821 -281.3451 -280.0687 -280.0380 -279.9543 -279.9460 -279.8051 -279.7952 -279.6075 -279.5520 -279.0953 -279.0902 -279.0802 -260.5149 -199.3460 -199.1162 -199.1095 -34.8209 -31.6578 -29.3487 -28.1487 -27.6100 -26.2338 -25.8187 -24.7104 -24.1361 -23.7543 -22.8902 -21.9721 -21.6828 -21.6765 -21.3939 -21.2423 -19.9504 -19.6728 -19.1798 -18.7218 -18.1653 -17.6994 -17.1319 -16.7581 -16.6507 -16.0524 -15.9266 -15.6080 -15.3999 -15.1425 -15.0042 -14.6797 -14.5340 -14.2513 -14.1415 -14.1272 -13.8534 -13.4331 -13.2866 -12.9595 -12.7898 -12.5698 -12.4182 -12.3136 -12.1665 -12.0119 -11.8286 -11.7613 -11.6982 -11.6057 -11.5203 -11.2881 -11.1720 -10.5920 -10.2394 -9.5325 -8.7646 0.8150 1.4765 1.5517 2.4481 2.8508 3.1271 3.5911 3.7630 3.9716 4.1205 4.2722 4.4343 4.5640 4.7069 4.7727 4.8761 5.0092 5.2365 5.2989 5.3819 5.3991 5.6531 5.7150 5.9046 6.0460 6.1455 6.2322 6.3136 6.3616 6.5959 6.6262 6.7049 6.9074 6.9396 7.1385 7.2393 7.3457 7.4521 7.5695 7.7444 7.9625 8.0235 8.2486 8.3924 8.4426 8.5619 8.6999 8.8594 8.9446 9.0369 9.2216 9.3566 9.4331 9.6701 9.7243 9.8052 9.9404 10.1332 10.2324 10.3500 10.4749 10.5994 10.8620 10.9084 11.0738 11.1932 11.2511 11.4078 11.5084 11.7202 11.8912 11.9148 12.1287 12.1647 12.3060 12.3570 12.5098 12.5942 12.6931 12.7971 12.9212 12.9869 13.1600 13.2570 13.3552 13.4627 13.5441 13.6411 13.7485 13.7966 13.9056 14.0687 14.2469 14.2761 14.3361 14.4684 14.5134 14.6255 14.8176 14.8724 14.9053 15.1010 15.1142 15.1718 15.3553 15.4063 15.5284 15.6802 15.7697 15.8605 16.0260 16.1272 16.2649 16.3201 16.5138 16.6334 16.6593 16.7349 16.8576 16.9871 17.1908 17.3365 17.4977 17.6189 17.7694 17.8702 18.2054 18.2817 18.4497 18.5136 18.6732 18.8112 18.9769 19.1131 19.3631 19.5136 19.6279 19.9345 20.0950 20.2121 20.5113 20.5617 20.8311 21.0187 21.0867 21.2084 21.4560 21.5728 21.7277 21.9023 22.0828 22.2507 22.3396 22.4650 22.6967 22.7843 22.9406 23.1436 23.1952 23.4576 23.5924 23.6211 23.8845 24.0027 24.3964 24.5180 24.6185 24.9183 25.1318 25.2832 25.5431 25.7028 25.8942 26.0581 26.2102 26.3352 26.5162 26.7581 27.0075 27.1044 27.2350 27.4359 27.8835 28.0091 28.1193 28.3126 28.3477 28.5596 28.7115 28.8775 28.9679 29.2646 29.3885 29.4547 29.5030 29.6735 29.8022 30.0247 30.1090 30.2751 30.4638 30.5746 30.7817 31.2158 31.2422 31.4115 31.5912 31.6720 31.8833 31.9574 32.3361 32.3918 32.6533 32.7357 32.9425 32.9795 33.2506 33.5572 33.7023 33.7672 33.9982 34.1307 34.2680 34.3535 34.5443 34.6787 35.1886 35.3378 35.4369 35.5408 35.6313 35.8392 36.0274 36.2018 36.3648 36.4795 36.5066 36.6385 36.7380 36.7965 37.2837 37.4236 37.5398 37.6533 37.8464 37.8990 38.0577 38.2988 38.3173 38.3621 38.5925 38.8958 39.0880 39.2587 39.3531 39.6789 39.8871 39.9614 40.0872 40.1717 40.3485 40.4708 40.6594 40.7829 41.0045 41.0551 41.2336 41.3942 41.5324 41.6495 41.9019 42.1691 42.2827 42.3363 42.5374 42.6626 42.9271 42.9907 43.1972 43.3323 43.5812 43.6362 43.7594 43.8886 43.9530 44.0308 44.2597 44.3527 44.5347 44.6825 44.8275 45.1151 45.3408 45.4022 45.5783 45.6128 45.8246 45.9131 46.2405 46.4023 46.5108 46.8455 46.9906 47.0672 47.1467 47.3056 47.6734 47.9277 48.1402 48.2201 48.2400 48.3846 48.6376 48.7114 48.9394 49.1084 49.4409 49.5166 49.8139 50.1263 50.2667 50.5046 50.7384 50.9454 51.0656 51.1369 51.3638 51.4646 51.6552 51.8164 52.1604 52.3654 52.3924 52.5377 52.6904 52.7301 52.9770 53.3789 53.5982 53.9568 54.1724 54.6620 55.0636 55.2164 55.4327 55.8882 56.0581 56.1204 56.4795 56.7711 57.1694 57.3122 57.5256 57.7237 58.0434 58.1265 58.4244 58.6238 58.7826 59.1271 59.5671 59.6391 59.9438 60.0563 60.5693 60.6801 61.0565 61.0979 61.2181 61.6165 61.6609 62.2169 62.4208 62.8548 62.8969 62.9488 63.4338 63.5276 63.7903 64.1282 64.1383 64.6461 64.8138 65.0653 65.0992 65.2464 65.4086 65.7473 66.0418 66.3075 66.3407 66.5471 66.7566 67.1045 67.4025 67.6916 68.0479 68.1820 68.6542 68.9224 69.3877 69.7921 70.4428 70.9097 71.4479 71.7522 71.9782 72.2598 72.4352 72.8622 73.2885 73.3219 73.5527 73.7974 74.1086 74.2630 74.4736 74.6893 74.8861 75.2074 75.4736 75.7983 76.1189 76.3046 76.4051 76.5650 76.7138 77.2486 77.4246 77.5371 77.6697 77.8221 77.9778 78.1077 78.1784 78.2952 78.6112 78.8411 79.1017 79.3172 79.4631 79.5362 79.8189 79.9728 80.0153 80.2232 80.3986 80.5451 80.6217 80.8499 80.9556 81.1072 81.2309 81.2863 81.5147 81.6650 81.8673 81.9263 82.1158 82.2813 82.4260 82.5314 82.6329 82.8361 83.0903 83.2186 83.3956 83.5465 83.6808 83.9273 84.1598 84.3715 84.4169 84.5290 84.5608 84.8826 84.9780 85.2700 85.3287 85.5612 85.6979 85.8931 86.2959 86.5202 86.6331 86.6714 86.8340 87.1650 87.3242 87.5024 87.6244 87.6831 87.7238 87.9619 88.2830 88.4399 88.6468 88.7224 88.7698 88.8814 89.1510 89.3148 89.4781 89.6248 89.7924 89.9098 90.1138 90.3128 90.4286 90.5679 90.6298 91.0094 91.1054 91.3307 91.4935 91.6826 91.8700 91.8910 92.0014 92.2023 92.2496 92.4775 92.4983 92.5378 92.8615 93.0462 93.1813 93.3226 93.4794 93.5867 93.7527 94.0798 94.3262 94.5163 94.5487 94.6958 95.0184 95.1008 95.2805 95.4649 95.5527 95.6869 96.0145 96.0715 96.1686 96.5003 96.5366 96.7925 96.9578 97.1683 97.2998 97.5893 97.7548 97.8646 97.9216 98.0538 98.3333 98.5845 98.7798 98.9431 98.9620 99.1359 99.1836 99.2718 99.6109 99.7661 99.9618 100.1882 100.3874 100.4854 100.7507 100.9286 101.1054 101.2604 101.4594 101.7679 101.7955 101.9218 102.1690 102.2788 102.7253 102.8261 102.9421 103.1626 103.3599 103.5620 103.7307 103.9191 103.9860 104.0293 104.2889 104.5191 104.5971 104.7545 104.8995 105.1586 105.2553 105.4018 105.5693 105.6719 105.8172 105.8580 105.9942 106.2556 106.4602 106.7486 106.8897 106.9138 107.0463 107.2635 107.5055 107.5975 107.7968 108.2131 108.3278 108.6260 108.8672 109.0302 109.1746 109.3287 109.6486 109.8702 109.9037 110.1595 110.4043 110.4996 110.6428 110.9248 111.0511 111.3190 111.4788 111.4993 111.5847 112.0713 112.2678 112.3362 112.5053 112.7141 112.9565 113.2982 113.5971 113.7243 113.8101 113.9376 114.2268 114.3778 114.4964 114.8774 114.8969 115.3262 115.4443 115.7529 115.8674 115.9556 116.0500 116.4420 116.6362 116.7380 116.8036 117.1115 117.2098 117.5286 117.6079 117.8011 117.8739 118.0947 118.3002 118.3486 118.4405 118.4875 118.6014 118.7222 118.8888 119.0470 119.4142 119.6172 119.7136 119.8931 120.0339 120.2726 120.4278 120.5470 120.7275 120.8863 121.0181 121.2442 121.3377 121.4136 121.5905 121.9458 122.1427 122.4194 122.6033 122.8275 123.0767 123.3201 123.4243 123.4890 123.8318 124.5876 124.6853 124.9364 125.1063 125.6238 125.8171 126.1289 126.4846 126.6677 126.8043 127.1202 127.4340 127.6138 127.7185 127.9430 128.1229 128.5343 128.8185 129.0385 129.1620 129.4069 129.7376 129.8804 130.2901 130.2992 130.4866 130.7879 131.0055 131.0215 131.3756 131.6512 131.7203 132.0231 132.1129 132.2325 132.4183 132.5508 132.8116 133.1029 133.3909 133.5868 133.7264 133.8408 134.0155 134.2166 134.2635 134.6139 134.7783 134.7997 135.0570 135.4085 135.6808 135.7461 136.1322 136.3885 136.6400 136.7780 136.9345 137.2186 137.5503 137.7324 138.0484 138.2285 138.3817 138.6688 138.9665 139.3063 139.3182 139.6600 139.7200 140.0956 140.4864 140.7197 140.9979 141.1450 141.6879 141.9081 142.1645 142.4509 142.6785 142.7991 143.2339 143.6573 143.9534 144.2482 144.7689 144.9740 145.3807 145.6851 145.8785 146.0697 146.2245 146.3814 146.6674 146.8706 147.2872 147.3973 147.7899 147.8377 148.2820 148.5628 148.6106 148.8984 149.1054 149.5823 149.7925 150.1387 150.3379 150.4707 150.6114 151.0325 151.4009 151.6166 151.8224 152.1237 152.2883 152.8333 152.9483 153.1339 153.3632 153.7346 153.7916 153.9229 154.4858 154.6360 154.7872 155.1096 155.5181 155.6144 156.0557 156.7591 157.1259 157.2964 157.5539 157.5916 157.9533 158.3185 158.4171 159.0530 159.2454 159.5983 159.6417 159.7642 160.1671 160.4425 160.5783 160.7285 161.6458 161.8285 162.0585 162.4640 162.8380 163.1969 163.8197 164.1098 166.1791 167.3262 169.4362 171.4721 171.7258 172.4822 177.1973 179.0075 181.0048 186.2857 187.0728 188.0397 190.5504 192.7264 193.4991 198.3786 198.8392 205.7699 211.1829 221.6799 222.9956 223.5398 227.3587 229.5663 294.9745 297.4956 312.5909 616.5193 626.3687 627.6270 628.9226 634.1458 635.1198 637.3380 639.8918 641.1386 642.5474 643.9244 648.0082 648.2344 648.9804 653.2562 655.5704 711.8685 879.9547 894.1495 905.4909 1214.2314 1.0000000 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 43 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 H -0.106844 -0.457853 0.073978 -0.022847 -0.369962 0.403762 0.261813 -0.233517 -0.205237 -0.381934 -0.374366 -0.365709 -0.091764 0.047958 0.169068 -0.206516 -0.262398 0.188385 -0.140998 -0.130968 0.080663 0.111414 0.110317 0.139622 0.174841 0.108514 0.101851 0.097269 0.100819 0.101790 0.108630 0.100591 0.103917 0.102598 0.108000 0.090536 0.232895 0.200114 0.141962 0.146495 0.202873 0.143409 0.144783 0.252046 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 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 H 17.1068 8.4579 6.9260 7.0228 7.3700 5.5962 5.7382 6.2335 6.2052 6.3819 6.3744 6.3657 6.0918 5.9520 5.8309 6.2065 6.2624 5.8116 6.1410 6.1310 5.9193 0.8886 0.8897 0.8604 0.8252 0.8915 0.8981 0.9027 0.8992 0.8982 0.8914 0.8994 0.8961 0.8974 0.8920 0.9095 0.7671 0.7999 0.8580 0.8535 0.7971 0.8566 0.8552 0.7480 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 1.0000 -0.1068 -0.4579 0.0740 -0.0228 -0.3700 0.4038 0.2618 -0.2335 -0.2052 -0.3819 -0.3744 -0.3657 -0.0918 0.0480 0.1691 -0.2065 -0.2624 0.1884 -0.1410 -0.1310 0.0807 0.1114 0.1103 0.1396 0.1748 0.1085 0.1019 0.0973 0.1008 0.1018 0.1086 0.1006 0.1039 0.1026 0.1080 0.0905 0.2329 0.2001 0.1420 0.1465 0.2029 0.1434 0.1448 0.2520 1.1976 1.9438 3.4126 3.4647 3.0460 3.6729 3.7091 3.9282 3.8960 3.9321 3.9256 3.9465 3.8497 3.5260 3.9762 3.9641 3.9803 3.9526 3.9758 3.9540 3.8181 1.0020 1.0024 0.9952 0.9830 1.0053 1.0164 0.9988 1.0052 1.0061 1.0025 0.9997 1.0014 1.0032 1.0009 1.0141 1.0154 0.9795 1.0035 1.0018 0.9740 1.0046 1.0042 0.9930 1.1976 1.9438 3.4126 3.4647 3.0460 3.6729 3.7091 3.9282 3.8960 3.9321 3.9256 3.9465 3.8497 3.5260 3.9762 3.9641 3.9803 3.9526 3.9758 3.9540 3.8181 1.0020 1.0024 0.9952 0.9830 1.0053 1.0164 0.9988 1.0052 1.0061 1.0025 0.9997 1.0014 1.0032 1.0009 1.0141 1.0154 0.9795 1.0035 1.0018 0.9740 1.0046 1.0042 0.9930 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9901 0.7969 0.9731 1.0051 0.8648 1.3957 1.4083 0.9053 1.4832 1.4712 0.9718 0.9107 0.8784 0.8976 0.9008 0.9099 0.9162 1.0216 0.9955 0.9899 0.9834 0.9985 0.9964 0.9828 0.9921 0.9949 0.9907 0.9873 0.9936 0.9920 0.8860 0.9942 1.0202 1.3207 1.3389 0.9426 1.4581 0.9948 1.4528 0.9998 0.9404 1.3709 0.9842 1.3659 0.9816 0 20 1 5 1 36 2 3 2 8 2 14 3 17 3 43 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 -0.025641764 -1323.199953297746 33.51590 -30.16628 3.34962 -0.68526 -2.42757 -3.11283 4.80596 -2.59651 2.20945 5.07852 12.90856