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:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/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:5.3315,3.0439,-.8641;-2.0342,-1.0863,1.5167;-.7186,-2.7595,-.5329;-.4076,-3.2892,.6569;1.2797,-3.5807,-.7854;-1.9639,-.732,.1528;-3.2061,.1139,-.19;-.7548,.2134,-.1648;-2.7802,1.5287,.1896;-1.3686,1.6143,-.3776;-4.5599,-.3773,.3525;-1.9317,-1.9926,-.7205;.3318,.1964,.9198;-4.8899,.1118,1.7605;-5.6799,.0376,-.5997;1.5796,.9131,.488;.3005,-2.9292,-1.3727;1.8526,2.2143,.8998;2.4991,.2859,-.3513;2.9995,2.8788,.4878;3.652,.9296,-.7722;.7971,-3.7656,.4548;3.8909,2.228,-.3482;-3.2744,.0993,-1.2864;-.2887,-.1121,-1.1002;-2.765,1.653,1.2753;-3.4446,2.2946,-.2141;-1.4155,1.8429,-1.4446;-.7781,2.4072,.0839;-4.5435,-1.4728,.3758;-1.9757,-1.7215,-1.7738;-2.7871,-2.6353,-.5059;.603,-.8321,1.1728;-.0514,.6501,1.8363;-1.4013,-1.7976,1.6905;-4.1136,-.1311,2.4829;-5.0399,1.1934,1.7815;-5.8182,-.3456,2.109;-5.5377,-.3818,-1.5975;-5.7305,1.1244,-.7021;-6.6525,-.3005,-.2368;.2824,-2.584,-2.3944;1.1661,2.7245,1.5642;2.3237,-.7329,-.6782;3.1931,3.8889,.8224;4.3564,.4211,-1.4164;1.3435,-4.271,1.2353; 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 2121.4415465465 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 6.868e-06 Time for diagonalization 0.846 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.400 sec Total time needed 1.258 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:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/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:5.3315,3.0439,-.8641;-2.0342,-1.0863,1.5167;-.7186,-2.7595,-.5329;-.4076,-3.2892,.6569;1.2797,-3.5807,-.7854;-1.9639,-.732,.1528;-3.2061,.1139,-.19;-.7548,.2134,-.1648;-2.7802,1.5287,.1896;-1.3686,1.6143,-.3776;-4.56,-.3773,.3525;-1.9317,-1.9926,-.7205;.3318,.1964,.9198;-4.8899,.1117,1.7605;-5.6799,.0376,-.5997;1.5796,.9131,.488;.3005,-2.9292,-1.3727;1.8526,2.2143,.8998;2.4991,.2859,-.3513;2.9995,2.8788,.4878;3.652,.9296,-.7722;.7971,-3.7657,.4548;3.8909,2.228,-.3482;-3.2744,.0993,-1.2864;-.2887,-.1121,-1.1002;-2.765,1.653,1.2753;-3.4446,2.2946,-.2141;-1.4155,1.8429,-1.4446;-.7781,2.4072,.0839;-4.5435,-1.4728,.3758;-1.9757,-1.7215,-1.7738;-2.7871,-2.6353,-.5059;.603,-.8321,1.1728;-.0514,.6501,1.8363;-1.4013,-1.7976,1.6905;-4.1136,-.1311,2.4829;-5.0399,1.1934,1.7815;-5.8182,-.3456,2.109;-5.5377,-.3818,-1.5975;-5.7305,1.1244,-.7021;-6.6525,-.3005,-.2368;.2824,-2.584,-2.3944;1.1661,2.7245,1.5642;2.3237,-.7329,-.6782;3.1931,3.8889,.8224;4.3564,.4211,-1.4164;1.3435,-4.271,1.2353; 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:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/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:5.3315,3.0439,-.8641;-2.0342,-1.0863,1.5167;-.7186,-2.7595,-.5329;-.4076,-3.2892,.6569;1.2797,-3.5807,-.7854;-1.9639,-.732,.1528;-3.2061,.1139,-.19;-.7548,.2134,-.1648;-2.7802,1.5287,.1896;-1.3686,1.6143,-.3776;-4.5599,-.3773,.3525;-1.9317,-1.9926,-.7205;.3318,.1964,.9198;-4.8899,.1118,1.7605;-5.6799,.0376,-.5997;1.5796,.9131,.488;.3005,-2.9292,-1.3727;1.8526,2.2143,.8998;2.4991,.2859,-.3513;2.9995,2.8788,.4878;3.652,.9296,-.7722;.7971,-3.7656,.4548;3.8909,2.228,-.3482;-3.2744,.0993,-1.2864;-.2887,-.1121,-1.1002;-2.765,1.653,1.2753;-3.4446,2.2946,-.2141;-1.4155,1.8429,-1.4446;-.7781,2.4072,.0839;-4.5435,-1.4728,.3758;-1.9757,-1.7215,-1.7738;-2.7871,-2.6353,-.5059;.603,-.8321,1.1728;-.0514,.6501,1.8363;-1.4013,-1.7976,1.6905;-4.1136,-.1311,2.4829;-5.0399,1.1934,1.7815;-5.8182,-.3456,2.109;-5.5377,-.3818,-1.5975;-5.7305,1.1244,-.7021;-6.6525,-.3005,-.2368;.2824,-2.584,-2.3944;1.1661,2.7245,1.5642;2.3237,-.7329,-.6782;3.1931,3.8889,.8224;4.3564,.4211,-1.4164;1.3435,-4.271,1.2353; 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! ( 0.7s) GEPOL surface points 1734 GEPOL Volume 2547.2503 GEPOL Surface-area 1243.6563 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 1.2s -1400.15918757 2121.44154655 -3521.60073412 -6126.96956474 2605.36883062 -0.02850237 -2795.41084629 1395.25165872 2.00351731 88.999875664772 88.999875664772 177.999751329544 -114.438135079822 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 -2765.2697 -523.2587 -395.0352 -393.3560 -392.4396 -281.5175 -281.3788 -281.2356 -281.0345 -280.7665 -280.0190 -279.9472 -279.9357 -279.8194 -279.7990 -279.6339 -279.5350 -279.4744 -279.4249 -279.1802 -279.1376 -278.9418 -278.8531 -260.5711 -199.4026 -199.1767 -199.1702 -33.2365 -31.2154 -28.1824 -27.6166 -26.5438 -26.2746 -25.9603 -24.7927 -23.9591 -23.7697 -23.5080 -22.4611 -21.6430 -21.4261 -20.7535 -20.3375 -19.8787 -19.3848 -19.1684 -18.9355 -18.2967 -17.7606 -17.4082 -17.0196 -16.6334 -16.0267 -15.8483 -15.6925 -15.3462 -15.2727 -14.9461 -14.6749 -14.5446 -14.4078 -14.3071 -14.1669 -14.0145 -13.7609 -13.5223 -13.3640 -13.0984 -12.8697 -12.6941 -12.5175 -12.3566 -12.0917 -12.0114 -11.8045 -11.7110 -11.6458 -11.2961 -11.1850 -11.1632 -10.9980 -10.9358 -10.7745 -10.6708 -10.4934 -9.9941 -9.7374 -9.5425 -8.7902 1.4552 1.5604 2.0858 2.9831 3.1592 3.1861 3.6332 3.7891 3.9085 4.3111 4.4012 4.4356 4.5555 4.7111 4.9430 4.9642 5.0352 5.1462 5.2767 5.3638 5.4611 5.5976 5.8055 5.8348 5.8784 6.0509 6.1778 6.3444 6.4292 6.5263 6.6192 6.6857 6.7488 6.9045 7.0252 7.1917 7.2546 7.4079 7.4649 7.6894 7.8173 8.0185 8.1148 8.1731 8.2621 8.3638 8.4797 8.5783 8.7141 8.8425 8.8757 8.9026 9.0962 9.1462 9.4217 9.6123 9.7078 9.7732 9.8275 9.9650 10.1485 10.2702 10.5738 10.6201 10.7563 10.8221 11.0436 11.1628 11.3397 11.3481 11.4452 11.5124 11.5709 11.7307 11.9191 11.9743 12.0140 12.1228 12.1963 12.4088 12.4511 12.6073 12.7083 12.7602 12.9381 13.0121 13.1532 13.2309 13.2948 13.4479 13.4757 13.5843 13.8039 13.8452 13.8858 14.0353 14.1314 14.3103 14.3338 14.4880 14.5528 14.5890 14.6439 14.7391 14.8017 14.9186 15.0251 15.0986 15.1317 15.2715 15.3507 15.4712 15.5859 15.6882 15.7902 15.8566 15.9687 16.0998 16.1334 16.2406 16.3567 16.5738 16.6092 16.8211 16.8443 17.0132 17.0504 17.1616 17.3178 17.5437 17.5901 17.7563 17.8737 18.0874 18.1136 18.3559 18.4634 18.5306 18.7312 18.8383 18.9919 19.0600 19.1506 19.3567 19.3998 19.5801 19.7865 20.0861 20.1802 20.2675 20.5218 20.6163 20.9302 21.0584 21.1759 21.2405 21.3126 21.5375 21.6945 21.8877 22.0954 22.1799 22.2974 22.4809 22.5716 22.8179 22.9425 23.1387 23.3140 23.4948 23.6383 23.7412 23.9846 24.1721 24.2700 24.5216 24.6765 24.8100 24.8802 25.1603 25.3370 25.3634 25.5350 25.6361 25.8880 26.2704 26.3712 26.4744 26.5849 26.6551 26.9001 27.0012 27.1408 27.2347 27.5167 27.6833 27.9413 27.9889 28.1693 28.3560 28.6989 28.7564 29.0073 29.0769 29.1456 29.2282 29.5010 29.5441 29.6297 29.7999 29.9193 29.9871 30.0594 30.1741 30.2997 30.7596 30.8762 30.9746 31.1288 31.1749 31.3295 31.5828 31.7598 31.9329 32.0708 32.1898 32.3597 32.4839 32.5340 32.7864 33.0223 33.1726 33.4389 33.6539 33.7397 33.9014 33.9487 34.0891 34.2193 34.3960 34.6806 34.7685 34.9001 35.0341 35.1718 35.2169 35.5657 35.6898 35.8474 35.8894 36.1669 36.2082 36.3819 36.4066 36.5840 36.8366 36.9925 37.1442 37.2422 37.4119 37.5627 37.7867 37.9841 38.0182 38.1266 38.2375 38.3574 38.5352 38.6084 38.9273 39.0852 39.2903 39.3628 39.6170 39.7353 39.8448 39.9069 40.0657 40.1291 40.2726 40.4532 40.6386 40.8945 41.1154 41.1743 41.2132 41.3654 41.3984 41.5738 41.7018 42.0894 42.1223 42.2693 42.4825 42.6777 42.7734 42.8132 42.9436 42.9799 43.2238 43.4383 43.5307 43.6874 43.7500 43.8043 43.8816 44.1216 44.2676 44.3777 44.4803 44.6625 44.7363 44.8866 45.1061 45.2452 45.4138 45.5016 45.7933 45.8430 45.9634 46.1166 46.3517 46.3766 46.6148 46.8529 47.1237 47.1841 47.2482 47.4948 47.5743 47.6909 47.8570 47.9164 48.0679 48.2543 48.4062 48.5526 48.8790 48.9838 49.1063 49.2604 49.4360 49.6695 49.7067 49.8476 49.9065 50.2462 50.4355 50.6893 50.7371 50.9917 51.1497 51.4682 51.8277 51.9429 52.0428 52.2426 52.3960 52.5643 52.7581 52.9226 52.9914 53.1892 53.5136 53.7657 53.9921 54.2795 54.5441 54.6813 54.9260 55.1681 55.6567 55.9143 56.2281 56.6675 56.7763 57.1119 57.3103 57.5290 57.8944 58.0249 58.2300 58.5236 58.6658 58.9096 59.0005 59.1605 59.4189 59.5352 59.6031 59.9908 60.2439 60.3985 60.4252 60.7141 60.9737 61.2650 61.3591 61.7476 62.0139 62.1385 62.4410 62.9099 62.9745 63.3476 63.4925 63.6240 64.0670 64.1783 64.2519 64.5638 64.7461 64.9709 65.1847 65.2439 65.6146 65.6659 65.9920 66.0806 66.3477 66.7102 67.0237 67.2065 67.4148 67.8748 68.0861 68.5135 68.5668 68.9061 69.4099 69.5754 69.8808 69.9486 70.5239 70.5521 71.0233 71.4394 71.5128 71.9056 72.0471 72.7627 72.8789 72.9986 73.3865 73.6097 73.8553 73.9566 74.3015 74.3687 74.6424 74.9056 75.0078 75.1028 75.3183 75.4106 75.6364 75.9083 76.0568 76.5688 76.8010 77.0162 77.1443 77.3278 77.5157 77.8165 77.8903 77.9388 78.1671 78.2081 78.5479 78.8247 78.9027 78.9997 79.0196 79.5192 79.7817 79.8529 80.0474 80.1101 80.4455 80.5257 80.7247 80.8352 80.9162 81.0975 81.2460 81.3996 81.6139 81.7038 81.8761 82.1057 82.3606 82.3841 82.5015 82.6358 82.7957 82.8516 83.0626 83.1061 83.3326 83.4865 83.5194 83.8904 83.9220 84.0472 84.3588 84.6046 84.7248 84.7415 84.9483 85.0298 85.1885 85.3716 85.4485 85.6098 85.7008 85.8456 85.9718 86.1936 86.2767 86.5221 86.5728 86.8720 87.0421 87.0953 87.2697 87.4793 87.7220 87.9061 87.9913 88.0891 88.4955 88.5135 88.6542 88.7407 88.8149 89.0860 89.2025 89.3106 89.3758 89.4959 89.6156 89.7566 89.8938 90.0929 90.3081 90.3156 90.5245 90.5573 90.6618 90.9766 91.0806 91.3625 91.4666 91.4767 91.6081 91.6779 91.7663 91.8611 92.1708 92.3726 92.3968 92.5640 92.7419 92.8948 93.0775 93.1446 93.3230 93.4138 93.5927 93.7673 93.9344 93.9406 94.1042 94.3703 94.4568 94.7003 94.7954 95.1634 95.3404 95.4180 95.5748 95.7250 95.8096 96.0990 96.3050 96.3152 96.6390 96.7386 97.0163 97.0993 97.2313 97.3377 97.5671 97.6283 97.7978 97.9621 98.1676 98.2699 98.4690 98.5652 98.6943 98.9236 99.3127 99.3654 99.4133 99.6055 99.7374 99.9640 100.1011 100.1981 100.3289 100.3918 100.6190 100.7297 100.9475 101.0838 101.3328 101.3651 101.6090 101.9077 101.9574 102.0536 102.2343 102.5042 102.6698 102.8779 103.2213 103.2667 103.3250 103.5256 103.5577 103.7169 104.0526 104.0696 104.1936 104.4083 104.7855 104.9028 105.1324 105.2761 105.4416 105.5690 105.7820 105.9029 106.0389 106.1563 106.3259 106.5154 106.7953 106.9291 107.1675 107.2196 107.3900 107.5653 107.6012 107.7048 107.9814 108.0894 108.2083 108.6154 108.7837 108.8743 109.0836 109.1349 109.2384 109.4616 109.5002 109.7409 109.8453 109.9797 110.1072 110.3359 110.4065 110.5223 110.7158 110.9675 111.0867 111.1327 111.3248 111.6044 111.6774 112.0091 112.1414 112.2452 112.4847 112.7308 112.8110 112.9709 113.2195 113.2795 113.4713 113.5979 114.0111 114.1171 114.1921 114.3097 114.4723 114.6466 114.8553 114.9354 115.0082 115.1401 115.3722 115.4489 115.5756 115.8146 115.8677 116.1807 116.2761 116.4624 116.7040 116.8937 117.1020 117.1681 117.3073 117.4031 117.5326 117.7611 117.8045 118.2430 118.3142 118.3677 118.5923 118.7478 118.8173 118.9153 119.1359 119.3095 119.4535 119.5670 119.6486 120.0884 120.1745 120.4867 120.6693 120.9082 121.0851 121.3496 121.4156 121.6189 121.7656 121.9364 122.0566 122.2725 122.4587 122.6717 122.9544 123.1702 123.3913 123.4577 123.7948 123.9914 124.0340 124.3055 124.5441 124.7264 124.9842 125.2964 125.5157 125.7128 125.9894 126.6066 126.7337 127.0110 127.2467 127.4423 127.6618 127.7539 128.0235 128.0967 128.3034 128.5808 128.8556 129.2089 129.4344 129.4867 129.6812 129.7320 130.0101 130.5361 130.6604 130.7880 131.0914 131.3932 131.4505 131.6667 131.7911 131.9998 132.1246 132.3776 132.5474 132.7026 132.7789 132.9870 133.2923 133.3691 133.5896 133.6873 133.8599 134.1546 134.2601 134.6389 134.7638 134.9565 135.1693 135.4804 135.6140 135.7385 136.0823 136.1977 136.5073 136.5835 136.8932 136.9796 137.2052 137.4631 137.8655 138.0350 138.1970 138.4252 138.7536 139.0644 139.1117 139.3501 139.5836 139.7886 139.8861 140.1842 140.5292 140.6973 140.8465 140.9663 141.3031 141.4491 141.8707 142.2526 142.4517 142.5148 142.6965 142.8276 143.1385 143.5439 143.7583 143.9729 144.2434 144.4551 144.9674 145.0496 145.1768 145.6393 145.9391 146.0079 146.5393 146.6724 147.0241 147.0588 147.3654 147.4062 147.7337 147.9672 148.1881 148.3494 148.5025 148.7725 149.0025 149.2108 149.3269 149.6838 149.7401 150.1498 150.2991 150.7038 150.8260 150.9359 151.1394 151.3823 151.7407 151.8097 152.1175 152.3077 152.5803 153.1833 153.3734 153.5960 153.9932 154.0956 154.3683 154.9141 155.0184 155.2986 155.5322 155.6924 156.1171 156.1992 156.4358 156.6089 157.0446 157.3013 157.4883 157.5539 157.8533 158.2149 158.3393 158.7260 158.9124 159.0433 159.1946 159.4421 159.8246 160.0820 160.4486 160.6592 161.0710 161.3347 161.7114 161.9939 162.7802 163.1260 163.8738 164.2493 164.6023 166.1177 167.7244 170.2391 171.2787 171.5380 172.8377 175.8739 179.0129 181.4496 183.0294 186.8368 187.5413 190.8232 193.2699 197.2818 198.7827 206.1536 211.1840 221.6130 222.9656 223.4543 227.3354 229.5258 294.8528 297.4063 312.4990 616.7000 626.6633 627.9688 633.5276 634.3951 635.1934 636.0464 637.1471 638.7013 640.9366 641.7182 643.8047 644.7840 645.5480 647.1450 649.3922 650.2119 656.2149 712.0129 879.6760 883.9933 902.6882 1215.0951 -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 -0.107841 -0.445904 0.141747 -0.399766 -0.414215 0.426964 -0.045805 -0.086193 -0.224777 -0.166888 0.022804 -0.152841 -0.142322 -0.326018 -0.299957 0.064789 0.046642 -0.228637 -0.234448 -0.155696 -0.170643 0.089835 0.097424 0.084647 0.089926 0.085843 0.084184 0.092416 0.084631 0.034079 0.114167 0.136092 0.109345 0.109334 0.217858 0.095400 0.082338 0.098961 0.088203 0.084792 0.090072 0.186030 0.145874 0.146215 0.144942 0.142320 0.164076 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 17.1078 8.4459 6.8583 7.3998 7.4142 5.5730 6.0458 6.0862 6.2248 6.1669 5.9772 6.1528 6.1423 6.3260 6.3000 5.9352 5.9534 6.2286 6.2344 6.1557 6.1706 5.9102 5.9026 0.9154 0.9101 0.9142 0.9158 0.9076 0.9154 0.9659 0.8858 0.8639 0.8907 0.8907 0.7821 0.9046 0.9177 0.9010 0.9118 0.9152 0.9099 0.8140 0.8541 0.8538 0.8551 0.8577 0.8359 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 -0.1078 -0.4459 0.1417 -0.3998 -0.4142 0.4270 -0.0458 -0.0862 -0.2248 -0.1669 0.0228 -0.1528 -0.1423 -0.3260 -0.3000 0.0648 0.0466 -0.2286 -0.2344 -0.1557 -0.1706 0.0898 0.0974 0.0846 0.0899 0.0858 0.0842 0.0924 0.0846 0.0341 0.1142 0.1361 0.1093 0.1093 0.2179 0.0954 0.0823 0.0990 0.0882 0.0848 0.0901 0.1860 0.1459 0.1462 0.1449 0.1423 0.1641 1.1974 1.9909 3.3005 2.8358 2.9858 3.7927 3.7622 3.8896 4.0386 3.9369 3.8387 3.9256 3.7515 3.9203 3.9266 3.4570 4.0148 3.9945 3.9767 3.9909 4.0476 4.0048 3.8064 1.0092 1.0134 1.0017 1.0135 1.0052 1.0168 1.0304 1.0035 0.9981 1.0247 1.0258 1.0552 1.0226 0.9953 1.0040 1.0048 1.0013 1.0043 0.9889 1.0017 1.0131 1.0053 1.0080 0.9951 1.1974 1.9909 3.3005 2.8358 2.9858 3.7927 3.7622 3.8896 4.0386 3.9369 3.8387 3.9256 3.7515 3.9203 3.9266 3.4570 4.0148 3.9945 3.9767 3.9909 4.0476 4.0048 3.8064 1.0092 1.0134 1.0017 1.0135 1.0052 1.0168 1.0304 1.0035 0.9981 1.0247 1.0258 1.0552 1.0226 0.9953 1.0040 1.0048 1.0013 1.0043 0.9889 1.0017 1.0131 1.0053 1.0080 0.9951 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9860 0.9417 0.9530 1.0025 0.8746 1.3588 0.1014 1.5737 1.5211 1.3908 0.9169 0.9971 0.8500 0.9305 0.9273 1.0188 0.9244 0.8616 1.0166 0.9522 1.0198 1.0002 1.0101 1.0214 0.9240 0.9234 1.0168 1.0077 0.9961 0.7769 1.0361 1.0192 0.9964 0.9896 1.0001 1.0004 0.9846 1.0039 1.3247 1.3197 0.9599 1.4650 0.9957 1.4981 0.9791 1.3772 0.9811 1.3680 0.9831 0.9646 0 22 1 5 1 34 2 3 2 11 2 16 3 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 -0.027253038 -1400.186440608603 -47.23729 45.56824 -1.66904 -3.12693 3.12182 -0.00511 4.24649 -5.34846 -1.10197 2.00002 5.08364