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 43 44 45 46 Cl O N N N 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 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 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 5 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1393 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 1060 ENuc 2117.5878073732 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 7.091e-06 Time for diagonalization 0.357 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.295 sec Total time needed 0.655 sec 17 8 7 7 7 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 1 1 1 1 1 1 1 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 "WATER" 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.5s) GEPOL surface points 1744 GEPOL Volume 2552.3306 GEPOL Surface-area 1245.7149 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -1400.15771705 2117.58780737 -3517.74552442 -6119.01361302 2601.26808860 -0.02828539 -2795.42845535 1395.27073830 2.00350253 89.000135037348 89.000135037348 178.000270074695 -114.439843648570 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2679 -523.5485 -394.9453 -393.2181 -392.3840 -281.4367 -281.3782 -281.3210 -280.9003 -280.6928 -280.0386 -279.9360 -279.9321 -279.7972 -279.7858 -279.6476 -279.5879 -279.5273 -279.5132 -279.1462 -279.1293 -278.9400 -278.9221 -260.5692 -199.4007 -199.1751 -199.1681 -33.1516 -31.4186 -28.1275 -27.6127 -26.4386 -26.2814 -25.9558 -24.8760 -23.9758 -23.7615 -23.5354 -22.4949 -21.6262 -21.4562 -20.7927 -20.2546 -19.8733 -19.3686 -19.0066 -18.8969 -18.4721 -17.9641 -17.3837 -16.8873 -16.7216 -16.2677 -15.8347 -15.6217 -15.4749 -15.1850 -15.0395 -14.6092 -14.4590 -14.3579 -14.1830 -14.0710 -13.8947 -13.7764 -13.5949 -13.5202 -13.1603 -12.8729 -12.6696 -12.5307 -12.3102 -12.1049 -12.0320 -11.8686 -11.7540 -11.6604 -11.3161 -11.2021 -11.1685 -11.1080 -10.8348 -10.7191 -10.6403 -10.4771 -10.1520 -9.7117 -9.5377 -8.8084 1.4748 1.5551 2.1431 3.0166 3.1100 3.2863 3.6671 3.7257 3.8681 4.2445 4.3336 4.4695 4.5181 4.6427 4.7198 4.8901 5.0278 5.2385 5.3344 5.4358 5.5126 5.5635 5.7406 5.8348 5.9193 5.9891 6.1345 6.2926 6.3666 6.4921 6.5198 6.6124 6.7935 6.9636 7.0546 7.1005 7.3447 7.4595 7.5980 7.7907 7.9660 8.0015 8.1736 8.3328 8.4115 8.5034 8.5770 8.6324 8.7131 8.8677 8.9086 9.0778 9.2258 9.2555 9.4242 9.5867 9.7638 9.8864 10.0000 10.0762 10.1678 10.3303 10.3679 10.5777 10.6954 10.7741 10.9329 11.1474 11.2325 11.4455 11.4857 11.5906 11.6519 11.6844 11.7668 11.8445 12.1055 12.1552 12.3149 12.3333 12.4104 12.5992 12.6599 12.7891 12.9118 13.0152 13.0810 13.3122 13.3679 13.4645 13.5640 13.6674 13.7612 13.8096 13.8472 14.0070 14.1090 14.1729 14.2319 14.4198 14.5012 14.5480 14.6480 14.7159 14.8270 14.8628 14.9806 15.1046 15.1385 15.2579 15.3652 15.4085 15.5172 15.6554 15.7378 15.8935 16.0365 16.0523 16.2193 16.2568 16.3530 16.4771 16.5645 16.6721 16.8018 16.8563 16.9722 17.1993 17.3274 17.5012 17.6244 17.7059 17.8918 18.1474 18.1933 18.2616 18.4055 18.5312 18.6118 18.7249 18.9294 19.1240 19.3737 19.4840 19.6980 19.8056 19.9552 20.1610 20.2012 20.4114 20.5481 20.7058 20.7615 20.9984 21.2262 21.3893 21.6206 21.7297 21.8364 22.0524 22.1522 22.2925 22.4991 22.6877 22.8202 22.8549 22.9730 23.1085 23.2596 23.2996 23.6006 23.8523 23.9229 24.0637 24.3377 24.4186 24.4731 24.8608 25.0374 25.1313 25.1600 25.3742 25.6173 25.7373 25.9184 25.9563 26.1816 26.2720 26.4132 26.6887 26.8766 27.0757 27.1498 27.1856 27.3871 27.5377 27.8518 28.3096 28.4351 28.5862 28.8311 28.9360 28.9943 29.1044 29.1295 29.3047 29.3202 29.5473 29.6029 29.7495 29.8979 30.0966 30.1794 30.4225 30.5737 30.7008 30.8121 30.8340 31.0826 31.2692 31.4881 31.6526 31.8103 31.9643 32.1888 32.3221 32.4199 32.7307 32.8768 32.9471 33.0573 33.1016 33.3720 33.4977 33.6027 33.7711 33.9979 34.1179 34.4250 34.4652 34.6559 34.7842 34.8569 34.9825 35.1717 35.5436 35.6431 35.7830 35.8101 36.0392 36.2355 36.3218 36.4023 36.7222 36.8905 36.9701 37.2181 37.4964 37.5566 37.6147 37.7519 37.8168 37.9770 38.0812 38.1738 38.2465 38.4443 38.5378 38.8327 38.8805 38.8838 39.0517 39.2778 39.4768 39.8571 39.9473 40.0525 40.2171 40.3575 40.5252 40.6515 40.8925 40.9713 41.1911 41.3154 41.4706 41.6753 41.8070 41.9652 41.9834 42.0180 42.1279 42.2200 42.3413 42.4141 42.5484 42.7578 42.9385 43.1105 43.1688 43.3039 43.4354 43.6106 43.6322 43.7996 43.9315 43.9550 44.1379 44.3660 44.5572 44.6402 44.6980 44.8008 44.9511 45.1375 45.2760 45.3805 45.5609 45.8819 45.9770 46.1154 46.2161 46.2685 46.5178 46.6407 46.7916 46.9307 47.0676 47.3363 47.4220 47.7076 47.7972 47.9803 48.1785 48.2933 48.5084 48.5736 48.8498 48.8682 49.0125 49.1850 49.3333 49.4209 49.7766 49.9605 50.1579 50.3677 50.4553 50.6642 50.7669 51.0119 51.2684 51.3338 51.6894 51.9506 51.9997 52.0714 52.2641 52.5983 52.7616 52.8789 53.0704 53.2709 53.3753 53.7250 53.9497 54.2862 54.4475 55.0574 55.1255 55.4526 55.5303 55.8783 56.1478 56.3163 56.4689 57.0922 57.2161 57.3379 57.4716 57.6392 58.1644 58.3381 58.4137 58.7625 58.8646 59.1053 59.3861 59.5544 59.6310 59.8415 60.0165 60.3118 60.5503 60.6738 60.9946 61.2504 61.5450 61.5908 61.9433 62.3734 62.4458 62.8527 62.9198 63.0246 63.2140 63.9270 64.0522 64.2115 64.5227 64.5805 64.9668 65.1703 65.2799 65.3135 65.6690 65.9825 66.0699 66.2909 66.6323 67.0299 67.1700 67.2881 67.5650 67.5841 67.7341 68.4657 68.5684 68.9004 69.2263 69.5490 69.7250 69.8774 70.4018 70.5638 71.0116 71.4505 71.6831 71.7709 72.5748 72.8087 73.0934 73.1248 73.5176 73.5335 73.8167 74.0039 74.2239 74.6323 74.7280 74.9575 75.2086 75.4791 75.5148 75.8627 75.9289 76.3107 76.3777 76.6561 76.8754 77.1141 77.2057 77.5273 77.5845 77.8942 78.1688 78.3743 78.4290 78.7656 78.8308 79.0548 79.0735 79.1416 79.3469 79.4317 79.6892 79.7615 79.9347 80.0360 80.2748 80.4193 80.4875 80.5962 80.7633 81.0995 81.1864 81.4113 81.5706 81.7457 81.9803 82.0782 82.1308 82.5769 82.6651 82.7498 82.8910 83.0019 83.1395 83.2378 83.3429 83.6773 83.7111 83.8933 83.9607 84.0809 84.1301 84.4525 84.6559 84.7086 84.9537 85.0939 85.2343 85.3036 85.3981 85.6691 85.7747 85.9054 86.0286 86.1141 86.3583 86.4769 86.8553 86.9016 87.1835 87.2474 87.4495 87.5321 87.6097 87.8058 88.1002 88.2051 88.3273 88.5149 88.7416 88.8455 88.9276 89.0446 89.1167 89.3655 89.4246 89.6464 89.7299 89.9168 89.9506 90.2498 90.2744 90.3451 90.4716 90.5669 90.8088 90.9572 91.1342 91.3079 91.5000 91.5786 91.8403 91.8824 91.9801 92.0185 92.1233 92.1974 92.5653 92.7108 92.8191 92.9977 93.2096 93.2280 93.3114 93.6195 93.6616 93.7402 94.0136 94.1712 94.2884 94.4662 94.5353 94.6461 94.9112 94.9589 95.0894 95.1723 95.4099 95.5350 95.8233 95.8782 96.1336 96.3068 96.4353 96.5299 96.7851 96.9851 97.1578 97.2546 97.4173 97.5587 97.7767 97.9876 98.3517 98.4786 98.5110 98.8395 98.8581 99.0239 99.1555 99.3101 99.4002 99.5649 99.6498 99.7854 99.9144 100.1378 100.4093 100.5258 100.6176 100.8003 101.0501 101.1501 101.4001 101.4925 101.6576 101.8425 101.9321 102.0674 102.2907 102.7167 102.8042 102.9520 103.1035 103.4048 103.4730 103.6262 103.7161 103.8007 104.1017 104.3864 104.5694 104.7810 104.8699 105.0327 105.1787 105.2922 105.4647 105.7517 105.8042 106.0674 106.1958 106.3778 106.4170 106.7079 106.7871 107.0564 107.0983 107.3185 107.4115 107.5385 107.6389 107.7513 108.0775 108.1702 108.4239 108.6233 108.8450 108.8799 109.0312 109.0781 109.2373 109.2915 109.4889 109.7046 109.9221 110.0378 110.1135 110.1462 110.5723 110.7387 110.7865 110.9797 111.0715 111.1925 111.3890 111.6066 111.7247 111.9326 112.1260 112.3124 112.4659 112.5961 112.7821 113.0255 113.1847 113.4140 113.5028 113.7118 113.9492 114.0986 114.1961 114.3024 114.4484 114.6157 114.8283 115.0183 115.2805 115.4737 115.5689 115.7019 115.8480 115.9348 116.2300 116.4229 116.4974 116.6491 116.8281 116.9166 117.1300 117.5138 117.5283 117.6338 117.7542 118.0041 118.2275 118.2913 118.4329 118.6185 118.7866 118.8731 119.0627 119.1734 119.3003 119.6209 119.6940 119.8783 120.0015 120.2681 120.4027 120.5965 120.6985 120.9848 121.3563 121.4226 121.5658 121.7726 121.8616 121.9903 122.1436 122.3727 122.6717 122.8219 123.0045 123.1779 123.3474 123.4074 123.6356 123.7885 124.2294 124.3274 124.6229 125.0340 125.4008 125.8371 126.0048 126.1388 126.3273 126.8199 126.9434 127.2149 127.4093 127.4415 127.7543 127.7957 128.1497 128.2955 128.4743 128.5825 128.8343 129.2761 129.2830 129.5269 129.6342 129.7557 130.0280 130.3973 130.5281 130.9009 130.9939 131.3045 131.4716 131.6075 131.7830 131.9684 131.9976 132.1888 132.3409 132.5413 132.8049 133.0666 133.2600 133.4786 133.5240 133.6903 133.7883 134.2389 134.4710 134.6309 134.8645 134.8936 135.0421 135.4610 135.6595 135.8967 136.2833 136.3915 136.6353 136.8820 137.0772 137.2908 137.5148 137.5854 137.7535 138.0860 138.1805 138.4850 138.6702 138.9069 139.1713 139.3441 139.5374 139.7871 139.8836 140.2195 140.3657 140.4127 140.9015 140.9844 141.0792 141.4101 141.8291 141.9874 142.2763 142.4559 142.6965 142.9202 143.2507 143.4361 143.5968 143.9805 144.1688 144.4224 144.6487 144.8533 145.4072 145.6476 145.9574 146.1234 146.2130 146.5515 146.8324 147.1841 147.3928 147.6078 147.6393 148.0112 148.1349 148.2896 148.5886 148.8947 149.1643 149.4482 149.5925 149.7539 149.8250 150.0732 150.4675 150.5699 150.7843 150.8852 151.1372 151.3749 151.8497 152.0438 152.5942 152.9551 153.1668 153.4363 153.5332 153.8220 154.1168 154.4715 154.8745 155.1396 155.3286 155.5496 155.6000 155.8927 156.2071 156.3013 156.7473 156.8216 156.9475 157.1258 157.2786 157.6875 157.8734 158.4831 158.7937 159.1574 159.2208 159.5912 159.7660 159.8633 160.5245 160.6772 160.7618 161.0572 161.1556 161.3601 161.5193 162.5018 162.8681 163.2220 163.7821 164.2566 164.7897 165.9129 168.4855 170.2075 171.3525 171.5050 173.0092 176.6326 179.0558 181.3682 183.2634 186.4846 187.1879 189.1350 193.5334 197.1622 198.9446 205.2101 210.2764 221.6170 222.9683 223.4610 227.3419 229.5133 294.8619 297.4207 312.5003 616.7610 626.6559 627.7681 632.7022 634.4013 635.2643 635.7730 637.2926 639.3164 641.1595 642.2954 643.9696 644.4688 645.3335 647.1030 649.3239 649.9612 656.3573 711.8994 880.0745 884.6271 902.5139 1214.2029 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 43 44 45 46 Cl O N N N 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 H H H H H H H -0.107891 -0.428383 0.124053 -0.370670 -0.409886 0.436725 -0.142855 0.006888 -0.172212 -0.215640 0.098585 -0.217742 -0.151927 -0.310727 -0.348846 0.056589 0.042249 -0.245488 -0.247490 -0.134056 -0.160470 0.072271 0.087201 0.084414 0.087479 0.076766 0.093594 0.083520 0.076238 0.035855 0.117964 0.173492 0.120902 0.103841 0.222656 0.091189 0.092142 0.085450 0.089888 0.086984 0.097733 0.182608 0.141139 0.146271 0.144941 0.142904 0.161751 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 Cl O N N N 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 H H H H H H H 17.1079 8.4284 6.8759 7.3707 7.4099 5.5633 6.1429 5.9931 6.1722 6.2156 5.9014 6.2177 6.1519 6.3107 6.3488 5.9434 5.9578 6.2455 6.2475 6.1341 6.1605 5.9277 5.9128 0.9156 0.9125 0.9232 0.9064 0.9165 0.9238 0.9641 0.8820 0.8265 0.8791 0.8962 0.7773 0.9088 0.9079 0.9145 0.9101 0.9130 0.9023 0.8174 0.8589 0.8537 0.8551 0.8571 0.8382 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 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 1.0000 -0.1079 -0.4284 0.1241 -0.3707 -0.4099 0.4367 -0.1429 0.0069 -0.1722 -0.2156 0.0986 -0.2177 -0.1519 -0.3107 -0.3488 0.0566 0.0422 -0.2455 -0.2475 -0.1341 -0.1605 0.0723 0.0872 0.0844 0.0875 0.0768 0.0936 0.0835 0.0762 0.0359 0.1180 0.1735 0.1209 0.1038 0.2227 0.0912 0.0921 0.0855 0.0899 0.0870 0.0977 0.1826 0.1411 0.1463 0.1449 0.1429 0.1618 1.1969 2.0212 3.3314 2.8181 3.0386 3.7366 3.8769 3.7808 3.9690 4.0099 3.7952 3.9210 3.7707 3.9388 3.9411 3.5008 4.0578 3.9983 3.9906 3.9681 4.0314 4.0153 3.8121 1.0105 1.0249 1.0125 1.0021 1.0112 1.0189 1.0248 1.0187 0.9748 1.0093 1.0229 1.0235 1.0049 1.0082 1.0010 1.0187 0.9982 1.0078 0.9981 1.0062 1.0147 1.0041 1.0068 0.9972 1.1969 2.0212 3.3314 2.8181 3.0386 3.7366 3.8769 3.7808 3.9690 4.0099 3.7952 3.9210 3.7707 3.9388 3.9411 3.5008 4.0578 3.9983 3.9906 3.9681 4.0314 4.0153 3.8121 1.0105 1.0249 1.0125 1.0021 1.0112 1.0189 1.0248 1.0187 0.9748 1.0093 1.0229 1.0235 1.0049 1.0082 1.0010 1.0187 0.9982 1.0078 0.9981 1.0062 1.0147 1.0041 1.0068 0.9972 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9882 0.9319 0.9769 1.0321 0.8396 1.3566 1.5940 1.5773 1.3859 0.9269 0.9888 0.8199 0.9289 0.9446 1.0034 0.9292 0.8509 0.9910 0.9650 1.0238 1.0076 0.9932 1.0180 0.9377 0.9052 0.9959 1.0066 1.0178 0.8042 1.0234 1.0193 1.0028 0.9966 0.9870 0.9953 0.9967 0.9990 1.3231 1.3218 0.9519 1.4606 1.0030 1.4936 0.9838 1.3720 0.9815 1.3669 0.9823 0.9661 0 22 1 5 1 34 2 3 2 11 2 16 3 21 4 16 4 21 5 6 5 7 5 11 6 8 6 10 6 23 7 9 7 12 7 24 8 9 8 25 8 26 9 27 9 28 10 13 10 14 10 29 11 30 11 31 12 15 12 32 12 33 13 35 13 36 13 37 14 38 14 39 14 40 15 17 15 18 16 41 17 19 17 42 18 20 18 43 19 22 19 44 20 22 20 45 21 46 -0.027318300 -1400.185035349580 -46.86360 44.99865 -1.86496 -5.85202 6.01524 0.16323 3.85258 -3.84938 0.00319 1.87209 4.75848