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:5.3705,2.2556,-.1042;-2.6214,-.4876,1.8774;-1.1641,-2.4357,.1549;-.8372,-2.6465,1.433;.6297,-3.6566,.0875;-2.3878,-.2863,.494;-3.6308,.5182,-.0159;-1.0323,.4503,.3657;-2.3366,-1.6628,-.2045;-3.5033,.9547,-1.4781;-4.9065,-.3291,.1079;-3.8301,1.7801,.8318;-.3364,.5491,-1.0001;1.0958,.9721,-.8208;-.2833,-3.0482,-.6358;1.446,2.3194,-.8097;2.1002,.0314,-.6064;.2466,-3.3782,1.3459;2.7548,2.7241,-.5909;3.4146,.4145,-.3874;3.7307,1.7637,-.3795;-.338,-.0527,1.0452;-1.1381,1.4568,.7772;-3.2148,-2.2488,.0654;-2.3295,-1.5702,-1.2889;-3.2493,.1382,-2.1568;-2.7707,1.7487,-1.618;-4.4602,1.3559,-1.8189;-5.7806,.296,-.086;-5.0279,-.7551,1.1041;-4.9453,-1.145,-.6163;-4.0442,1.5528,1.8758;-2.9676,2.448,.803;-4.6791,2.3476,.4439;-.8395,1.2668,-1.6455;-.3634,-.4054,-1.5287;-1.98,-1.137,2.202;-.3438,-3.027,-1.7129;.6867,3.0743,-.977;1.8641,-1.0265,-.6127;.7765,-3.7204,2.221;3.0064,3.7762,-.5872;4.1797,-.3331,-.2262; 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 1851.3063537458 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 7.111e-06 Time for diagonalization 0.568 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.301 sec Total time needed 0.872 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:5.3705,2.2556,-.1042;-2.6214,-.4876,1.8774;-1.1641,-2.4357,.1549;-.8372,-2.6465,1.433;.6297,-3.6566,.0875;-2.3878,-.2863,.494;-3.6308,.5182,-.0159;-1.0323,.4503,.3657;-2.3366,-1.6628,-.2045;-3.5033,.9547,-1.4781;-4.9065,-.3291,.1079;-3.8301,1.7801,.8318;-.3364,.5491,-1.0001;1.0958,.9721,-.8208;-.2833,-3.0482,-.6358;1.446,2.3194,-.8097;2.1002,.0314,-.6064;.2466,-3.3782,1.3459;2.7548,2.7241,-.5909;3.4146,.4145,-.3874;3.7307,1.7637,-.3795;-.338,-.0527,1.0452;-1.1381,1.4568,.7772;-3.2148,-2.2488,.0654;-2.3295,-1.5702,-1.2889;-3.2493,.1382,-2.1568;-2.7707,1.7487,-1.618;-4.4602,1.3559,-1.8189;-5.7806,.296,-.086;-5.0279,-.7551,1.1041;-4.9453,-1.145,-.6163;-4.0441,1.5528,1.8758;-2.9676,2.448,.803;-4.6791,2.3476,.4439;-.8395,1.2668,-1.6455;-.3634,-.4054,-1.5287;-1.98,-1.137,2.202;-.3438,-3.027,-1.7129;.6867,3.0743,-.977;1.8641,-1.0265,-.6127;.7765,-3.7204,2.221;3.0064,3.7762,-.5872;4.1797,-.3331,-.2262; 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 cpcm smd true smdsolvent "1-OCTANOL" 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:5.3705,2.2556,-.1042;-2.6214,-.4876,1.8774;-1.1641,-2.4357,.1549;-.8372,-2.6465,1.433;.6297,-3.6566,.0875;-2.3878,-.2863,.494;-3.6308,.5182,-.0159;-1.0323,.4503,.3657;-2.3366,-1.6628,-.2045;-3.5033,.9547,-1.4781;-4.9065,-.3291,.1079;-3.8301,1.7801,.8318;-.3364,.5491,-1.0001;1.0958,.9721,-.8208;-.2833,-3.0482,-.6358;1.446,2.3194,-.8097;2.1002,.0314,-.6064;.2466,-3.3782,1.3459;2.7548,2.7241,-.5909;3.4146,.4145,-.3874;3.7307,1.7637,-.3795;-.338,-.0527,1.0452;-1.1381,1.4568,.7772;-3.2148,-2.2488,.0654;-2.3295,-1.5702,-1.2889;-3.2493,.1382,-2.1568;-2.7707,1.7487,-1.618;-4.4602,1.3559,-1.8189;-5.7806,.296,-.086;-5.0279,-.7551,1.1041;-4.9453,-1.145,-.6163;-4.0442,1.5528,1.8758;-2.9676,2.448,.803;-4.6791,2.3476,.4439;-.8395,1.2668,-1.6455;-.3634,-.4054,-1.5287;-1.98,-1.137,2.202;-.3438,-3.027,-1.7129;.6867,3.0743,-.977;1.8641,-1.0265,-.6127;.7765,-3.7204,2.221;3.0064,3.7762,-.5872;4.1797,-.3331,-.2262; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.7s) GEPOL surface points 1612 GEPOL Volume 2374.5923 GEPOL Surface-area 1157.0385 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.0s -1322.73810441 1851.30635375 -3174.04445815 -5483.97485491 2309.93039676 -0.02527456 -2640.90216810 1318.16406369 2.00347001 82.000211444674 82.000211444674 164.000422889347 -106.461033397783 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 -2765.2595 -523.1549 -395.0798 -393.3716 -392.4341 -281.5596 -281.4723 -281.3939 -281.0509 -280.8476 -280.0676 -280.0359 -279.9645 -279.9630 -279.8484 -279.8359 -279.6530 -279.5368 -279.1194 -279.0200 -278.9871 -260.5603 -199.3927 -199.1656 -199.1590 -33.2673 -31.1525 -28.1879 -27.6255 -26.4975 -26.2502 -25.6022 -24.5834 -23.7931 -23.5362 -22.6906 -21.6769 -21.5671 -21.0950 -20.4316 -19.8956 -19.8757 -19.2777 -18.7977 -17.6468 -17.3330 -17.1607 -16.7257 -16.0209 -15.8487 -15.6658 -15.5790 -15.1811 -14.8545 -14.6238 -14.3685 -14.3438 -14.1178 -13.9756 -13.9152 -13.8011 -13.5917 -13.0704 -12.8648 -12.6946 -12.5462 -12.5031 -12.2730 -12.1336 -12.0522 -11.6385 -11.6140 -11.3235 -11.2592 -11.1636 -10.8699 -10.7179 -10.6264 -10.1853 -9.7775 -9.5697 -8.8326 1.4486 1.5281 2.0402 2.9733 3.1811 3.2646 3.6808 3.9519 4.0076 4.4362 4.4702 4.6171 4.6761 4.8002 4.8781 5.0745 5.1231 5.2094 5.4126 5.6321 5.6718 5.8055 5.9612 6.0867 6.1586 6.1948 6.3227 6.4050 6.5203 6.7432 6.7862 6.8548 7.0201 7.2354 7.3789 7.5162 7.6052 7.8679 8.0016 8.0965 8.1427 8.2257 8.3185 8.5052 8.6353 8.7607 8.9374 8.9810 9.1411 9.2140 9.4206 9.5200 9.7274 9.8215 10.0227 10.0582 10.2505 10.3819 10.5494 10.7670 10.8489 10.9243 10.9897 11.2511 11.3839 11.4185 11.5777 11.6578 11.7348 11.8515 12.0521 12.1143 12.2586 12.3555 12.4464 12.4876 12.8284 12.8947 12.9832 13.0435 13.1415 13.3245 13.3683 13.5587 13.6333 13.8412 13.8848 14.0358 14.1374 14.1716 14.2390 14.3861 14.4793 14.5800 14.6262 14.7421 14.7933 14.9659 15.0387 15.0631 15.2787 15.3262 15.4302 15.5772 15.6658 15.7910 15.9091 16.1590 16.2566 16.3435 16.5018 16.6033 16.7322 16.8972 16.9924 17.0812 17.1473 17.2593 17.6031 17.6417 17.8252 17.8961 17.9655 18.1442 18.2413 18.3830 18.6544 18.7711 18.8751 19.1618 19.3247 19.4095 19.6303 19.8062 20.0100 20.1754 20.2831 20.3507 20.4792 20.8050 20.9623 21.0441 21.0662 21.3817 21.5254 21.6039 21.8804 22.0286 22.0927 22.2984 22.5037 22.7058 22.8044 22.9512 23.1663 23.4273 23.5622 23.6252 23.8063 24.0605 24.0797 24.2896 24.5108 24.5934 24.7160 24.7773 24.8617 25.3295 25.5897 25.7283 26.0139 26.2417 26.3094 26.4260 26.5454 26.9526 27.0245 27.2058 27.3295 27.6616 27.9679 28.0428 28.1918 28.5009 28.5279 28.7785 28.8246 28.9625 29.2123 29.2452 29.4166 29.5999 29.6898 29.8429 30.1231 30.2411 30.2672 30.4042 30.6763 30.8260 31.0702 31.2761 31.5185 31.7416 31.7953 31.8639 32.0792 32.3363 32.5099 32.5530 32.7720 32.9505 33.0390 33.0679 33.4784 33.7638 33.8822 34.0331 34.1763 34.3670 34.5323 34.6834 34.8130 35.0485 35.2692 35.4604 35.4897 35.8172 35.9187 36.0530 36.1979 36.2143 36.6420 36.7335 36.8932 37.1045 37.2848 37.3682 37.4952 37.8485 38.0089 38.0552 38.2127 38.3030 38.4025 38.6678 38.7371 38.8166 39.1347 39.2769 39.3587 39.5552 39.6958 39.9045 40.1064 40.2189 40.4333 40.5613 40.6810 40.7967 41.0249 41.1380 41.3057 41.5150 41.6382 41.8930 41.9374 42.2261 42.3522 42.5343 42.7101 42.8710 42.9414 43.2202 43.2728 43.4197 43.6174 43.6782 43.9881 44.0687 44.2653 44.4580 44.6420 44.7348 44.8478 44.9931 45.0378 45.0970 45.5217 45.8205 45.8888 46.1030 46.1243 46.3406 46.4997 46.7007 46.9063 47.1242 47.2458 47.3510 47.4891 47.6405 48.0139 48.0580 48.3339 48.4111 48.5615 48.9165 49.0342 49.0856 49.2098 49.3628 49.6301 49.7942 49.9735 50.0745 50.3456 50.5875 50.8521 50.9305 51.1778 51.2973 51.4743 51.5921 51.9300 52.0580 52.2348 52.5483 52.8280 53.0103 53.0760 53.3293 53.5944 53.7808 53.9547 54.5951 54.6600 54.9106 55.1205 55.3466 55.6719 55.9841 56.4039 56.6820 57.0410 57.1975 57.3195 57.5744 57.7211 58.1019 58.2231 58.5020 58.6276 58.9645 59.0580 59.3208 59.5583 59.6013 59.9265 59.9953 60.2746 60.6345 61.0005 61.1816 61.5409 61.7470 61.9406 62.2583 62.5903 62.7925 62.9194 63.2928 63.5257 63.6273 64.1743 64.3643 64.5432 64.5870 64.9574 65.2472 65.2931 65.5717 65.7287 66.1246 66.4566 66.5018 66.7524 66.9283 67.1261 67.3839 67.6061 67.9961 68.5280 68.8510 69.2850 69.4915 69.9366 70.3512 70.8940 71.3520 71.5244 71.9531 72.1278 72.3171 72.8324 73.0687 73.1443 73.5619 74.0217 74.3755 74.4302 74.6127 74.7877 74.9514 75.1892 75.5515 75.9006 76.3011 76.3531 76.6374 76.9081 77.0359 77.2528 77.3155 77.7152 77.9214 78.1801 78.4244 78.4943 78.6732 78.9580 79.0743 79.2138 79.3588 79.4629 79.6170 79.7268 79.9500 80.1763 80.1893 80.3315 80.4294 80.5276 80.9077 81.2266 81.3686 81.3986 81.6805 81.7993 81.9331 82.0967 82.1127 82.3373 82.4121 82.5388 82.7623 82.8523 83.0292 83.1094 83.2782 83.3618 83.5667 83.7737 83.9684 84.1186 84.5973 84.6924 84.8420 85.0809 85.1225 85.2327 85.3504 85.5924 85.7651 85.8248 86.0141 86.1415 86.3005 86.5632 86.7509 86.8827 87.0862 87.1951 87.3595 87.6683 87.6764 87.9752 88.1013 88.2399 88.5771 88.7338 89.0588 89.2455 89.4153 89.5392 89.6234 89.6684 89.7256 90.0619 90.1244 90.3767 90.4097 90.5936 90.7976 90.8440 91.1052 91.2282 91.2979 91.5113 91.7643 91.8564 92.0480 92.1145 92.4254 92.5317 92.6478 92.8664 92.9632 93.2503 93.3042 93.4135 93.5829 93.6616 93.7755 94.0496 94.1146 94.3881 94.5970 94.6784 94.9386 95.1098 95.3015 95.4244 95.6106 95.6404 95.8444 96.0662 96.4064 96.5459 96.8702 96.9429 97.2304 97.3957 97.5563 97.7607 97.8361 97.9836 98.3014 98.3525 98.5846 98.7784 98.8359 99.0138 99.1637 99.4837 99.6001 99.6953 99.8431 100.0342 100.2340 100.5919 100.7158 100.8694 101.1103 101.3501 101.4738 101.6846 101.7746 102.0384 102.2021 102.3216 102.5050 102.6938 102.8144 103.0043 103.0713 103.3484 103.5225 103.7011 103.8163 103.9997 104.1294 104.2147 104.4371 104.7019 104.8035 104.8825 105.1998 105.4240 105.5895 105.6309 105.7326 106.0009 106.1903 106.2412 106.4183 106.5860 106.9080 107.0815 107.2337 107.5152 107.7077 107.8951 108.1016 108.2450 108.6525 108.7481 108.8692 108.9796 109.2660 109.3710 109.4727 109.5208 109.6980 109.9188 110.0876 110.4443 110.5390 110.7649 111.1216 111.2730 111.5188 111.5915 111.9224 112.1789 112.4206 112.5649 112.7189 112.8033 112.9507 113.1457 113.3270 113.5708 113.8097 113.9890 114.2078 114.3759 114.4831 114.6718 114.8242 114.9820 115.2822 115.5612 115.5882 115.9003 116.1305 116.3423 116.5987 116.6554 116.8080 116.9439 117.1400 117.3355 117.4617 117.7165 118.0158 118.0856 118.2090 118.3925 118.5200 118.5652 118.7239 118.8488 119.1590 119.2986 119.4936 119.5945 119.6769 119.9563 120.0015 120.3110 120.5999 120.9438 120.9937 121.1699 121.3504 121.6063 121.7359 122.0747 122.1947 122.2600 122.5208 122.7845 122.8840 123.4268 123.5635 123.8746 123.9042 124.2349 124.5508 125.0908 125.2769 125.2921 125.6633 126.0168 126.5385 126.7698 126.8941 127.1746 127.3713 127.6687 127.8579 127.9757 128.1782 128.4279 128.7220 128.9786 129.4908 129.5774 129.7033 129.9177 130.1705 130.6188 130.7123 130.9171 131.1707 131.4336 131.6062 131.6463 131.8923 131.9625 132.2512 132.4961 132.8747 132.9540 133.0891 133.2445 133.5781 133.7535 134.0725 134.1558 134.2751 134.4182 134.7487 134.9519 135.0908 135.1844 135.4292 135.6938 135.9728 136.1456 136.3128 136.5460 136.7055 136.8852 137.3239 137.8557 138.1749 138.3862 138.4638 138.9697 139.1697 139.3542 139.7514 139.9187 140.2142 140.3601 140.6805 140.8997 140.9561 141.2537 141.6606 141.7468 142.2383 142.3985 142.4675 143.1359 143.2312 143.4293 143.8687 144.2025 144.4692 144.9815 145.0989 145.4489 145.6582 145.8517 146.0321 146.2247 146.7517 146.9768 147.1393 147.4432 147.6251 147.7988 148.1136 148.5473 148.8467 149.3566 149.5391 149.6850 149.8319 149.9250 150.2612 150.6051 150.7476 150.8901 151.1404 151.2565 151.4436 151.6286 151.9787 152.4638 152.7156 153.0024 153.2607 153.5202 153.6566 153.7744 154.4174 154.6352 154.8928 155.2214 155.3225 155.8965 156.3374 156.6730 156.9065 157.3131 157.5041 157.5619 157.7240 157.9104 158.2287 158.8589 159.2108 159.3823 159.7389 159.9927 160.2030 160.5790 160.5932 161.1055 161.2927 161.9278 162.0597 162.3816 162.6557 163.1316 163.3362 164.7143 165.0754 167.9625 169.2622 171.2527 171.3887 173.2831 176.4512 178.8958 181.2618 183.3919 186.2558 186.9934 189.0694 193.4619 197.5221 198.7878 205.7003 209.9468 221.6103 222.9807 223.4643 227.3014 229.5362 294.8647 297.4097 312.5060 616.3665 626.2638 626.8089 628.8099 634.0516 635.1514 637.0667 640.5009 641.4047 643.4607 644.7596 647.4578 648.2278 649.5204 652.8928 656.0905 712.0493 879.5352 884.9293 903.7493 1212.7546 -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 -0.104293 -0.454937 0.156860 -0.390095 -0.410898 0.512747 0.261329 -0.389650 -0.249242 -0.389175 -0.371029 -0.370747 -0.076010 0.024129 0.029837 -0.218690 -0.206177 0.086672 -0.145145 -0.158573 0.095438 0.111938 0.120056 0.149151 0.127021 0.104345 0.102823 0.104202 0.097003 0.103189 0.098038 0.101433 0.095494 0.099170 0.108052 0.104606 0.218705 0.181155 0.140790 0.154076 0.164796 0.141993 0.139613 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 17.1043 8.4549 6.8431 7.3901 7.4109 5.4873 5.7387 6.3896 6.2492 6.3892 6.3710 6.3707 6.0760 5.9759 5.9702 6.2187 6.2062 5.9133 6.1451 6.1586 5.9046 0.8881 0.8799 0.8508 0.8730 0.8957 0.8972 0.8958 0.9030 0.8968 0.9020 0.8986 0.9045 0.9008 0.8919 0.8954 0.7813 0.8188 0.8592 0.8459 0.8352 0.8580 0.8604 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 -0.1043 -0.4549 0.1569 -0.3901 -0.4109 0.5127 0.2613 -0.3896 -0.2492 -0.3892 -0.3710 -0.3707 -0.0760 0.0241 0.0298 -0.2187 -0.2062 0.0867 -0.1451 -0.1586 0.0954 0.1119 0.1201 0.1492 0.1270 0.1043 0.1028 0.1042 0.0970 0.1032 0.0980 0.1014 0.0955 0.0992 0.1081 0.1046 0.2187 0.1812 0.1408 0.1541 0.1648 0.1420 0.1396 1.2009 1.9876 3.2710 2.8572 2.9932 3.5674 3.6267 4.0074 3.9699 3.9498 3.9179 3.9329 3.6632 3.6055 4.0337 4.0096 3.9411 4.0059 3.9793 4.0404 3.8189 1.0246 1.0109 0.9892 0.9953 1.0032 1.0005 1.0066 1.0058 1.0236 0.9952 1.0168 1.0028 1.0021 1.0185 1.0112 1.0628 0.9893 1.0040 1.0064 0.9929 1.0055 1.0094 1.2009 1.9876 3.2710 2.8572 2.9932 3.5674 3.6267 4.0074 3.9699 3.9498 3.9179 3.9329 3.6632 3.6055 4.0337 4.0096 3.9411 4.0059 3.9793 4.0404 3.8189 1.0246 1.0109 0.9892 0.9953 1.0032 1.0005 1.0066 1.0058 1.0236 0.9952 1.0168 1.0028 1.0021 1.0185 1.0112 1.0628 0.9893 1.0040 1.0064 0.9929 1.0055 1.0094 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9917 0.9031 0.9541 1.0095 0.8809 1.3477 0.1083 1.5841 1.5364 1.3857 0.8960 0.9353 0.8558 0.9190 0.9133 0.9110 0.8399 1.0200 1.0001 0.9920 1.0273 0.9911 0.9954 0.9945 0.9980 0.9957 0.9889 0.9934 0.9927 0.9936 0.8262 1.0025 1.0234 1.3603 1.3344 0.9641 1.4670 0.9894 1.4805 0.9672 0.9621 1.3701 0.9808 1.3776 0.9818 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 -0.024491918 -1322.762596325123 -42.95480 41.34501 -1.60979 0.76105 -0.68631 0.07473 -3.89183 2.39899 -1.49284 2.19672 5.58363