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:4.8497,4.5506,-.6176;-1.2176,-1.0863,1.6766;-1.8601,-3.1456,-.3415;-1.9665,-3.6797,.8789;-3.2233,-4.8232,-.5773;-1.3729,-.7472,.3117;-2.8074,-.1437,.0691;-.2802,.2953,-.0043;-1.0511,-1.9692,-.577;-2.9793,1.1502,.8785;-3.0458,.1804,-1.4077;-3.9274,-1.0871,.5348;1.1518,-.0988,.3778;2.0948,1.0464,.1363;-2.6142,-3.8341,-1.1935;2.1792,2.1005,1.0439;2.8802,1.1048,-1.0109;-2.7973,-4.675,.6873;3.0198,3.18,.8217;3.7301,2.1754,-1.2519;3.7909,3.2069,-.3301;-.512,1.2204,.524;-.3068,.5401,-1.0686;-1.1474,-1.7171,-1.6303;-.0148,-2.263,-.4183;-2.7654,1.0002,1.9377;-4.0142,1.4909,.8016;-2.356,1.97,.52;-2.3048,.8713,-1.8112;-4.0215,.6551,-1.5268;-3.0535,-.7091,-2.0406;-4.8812,-.5594,.4727;-4.0374,-1.9766,-.0833;-3.8112,-1.3981,1.5733;1.4961,-.9601,-.1968;1.1882,-.3841,1.4296;-1.583,-1.9714,1.8259;-2.6853,-3.5936,-2.2426;1.5822,2.082,1.9478;2.8373,.2992,-1.7337;-3.0974,-5.3218,1.4961;3.073,3.9858,1.5409;4.3363,2.1983,-2.1471; 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 1800.9692440515 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 7.999e-06 Time for diagonalization 0.634 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.306 sec Total time needed 0.943 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:4.8497,4.5506,-.6176;-1.2176,-1.0863,1.6766;-1.8601,-3.1456,-.3415;-1.9665,-3.6797,.8789;-3.2233,-4.8232,-.5773;-1.3729,-.7472,.3117;-2.8074,-.1437,.0691;-.2802,.2953,-.0043;-1.0511,-1.9692,-.577;-2.9793,1.1502,.8785;-3.0458,.1804,-1.4077;-3.9274,-1.0871,.5348;1.1518,-.0988,.3778;2.0948,1.0464,.1363;-2.6142,-3.8341,-1.1935;2.1792,2.1005,1.0439;2.8802,1.1048,-1.0109;-2.7973,-4.675,.6873;3.0198,3.18,.8217;3.7301,2.1754,-1.2519;3.7909,3.2069,-.3301;-.512,1.2204,.524;-.3068,.5401,-1.0686;-1.1474,-1.7171,-1.6303;-.0148,-2.263,-.4183;-2.7654,1.0002,1.9377;-4.0142,1.4909,.8016;-2.356,1.97,.52;-2.3048,.8713,-1.8112;-4.0215,.6551,-1.5268;-3.0535,-.7091,-2.0406;-4.8812,-.5594,.4727;-4.0374,-1.9766,-.0833;-3.8112,-1.3981,1.5733;1.4961,-.9601,-.1968;1.1882,-.3841,1.4296;-1.583,-1.9714,1.8259;-2.6853,-3.5936,-2.2426;1.5822,2.082,1.9478;2.8373,.2992,-1.7337;-3.0974,-5.3218,1.4961;3.073,3.9858,1.5409;4.3363,2.1983,-2.1472; 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" 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:4.8497,4.5506,-.6176;-1.2176,-1.0863,1.6766;-1.8601,-3.1456,-.3415;-1.9665,-3.6797,.8789;-3.2233,-4.8232,-.5773;-1.3729,-.7472,.3117;-2.8074,-.1437,.0691;-.2802,.2953,-.0043;-1.0511,-1.9692,-.577;-2.9793,1.1502,.8785;-3.0458,.1804,-1.4077;-3.9274,-1.0871,.5348;1.1518,-.0988,.3778;2.0948,1.0464,.1363;-2.6142,-3.8341,-1.1935;2.1792,2.1005,1.0439;2.8802,1.1048,-1.0109;-2.7973,-4.675,.6873;3.0198,3.18,.8217;3.7301,2.1754,-1.2519;3.7909,3.2069,-.3301;-.512,1.2204,.524;-.3068,.5401,-1.0686;-1.1474,-1.7171,-1.6303;-.0148,-2.263,-.4183;-2.7654,1.0002,1.9377;-4.0142,1.4909,.8016;-2.356,1.97,.52;-2.3048,.8713,-1.8112;-4.0215,.6551,-1.5268;-3.0535,-.7091,-2.0406;-4.8812,-.5594,.4727;-4.0374,-1.9766,-.0833;-3.8112,-1.3981,1.5733;1.4961,-.9601,-.1968;1.1882,-.3841,1.4296;-1.583,-1.9714,1.8259;-2.6853,-3.5936,-2.2426;1.5822,2.082,1.9478;2.8373,.2992,-1.7337;-3.0974,-5.3218,1.4961;3.073,3.9858,1.5409;4.3363,2.1983,-2.1471; 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 1553 GEPOL Volume 2353.8130 GEPOL Surface-area 1180.2701 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.8s -1322.72956112 1800.96924405 -3123.69880517 -5383.32687921 2259.62807404 -0.02993217 -2640.92157155 1318.19201043 2.00344225 82.000075243331 82.000075243331 164.000150486663 -106.467610414640 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 -2765.2654 -523.2406 -395.0365 -393.3560 -392.4376 -281.5084 -281.4484 -281.3708 -281.0305 -280.8053 -280.0083 -279.9642 -279.9339 -279.9288 -279.7876 -279.7865 -279.4975 -279.4532 -279.0671 -279.0050 -278.9548 -260.5666 -199.3982 -199.1724 -199.1658 -33.2659 -31.1856 -28.1902 -27.6058 -26.4727 -26.2235 -25.5390 -24.6083 -23.7545 -23.5896 -22.6212 -21.6337 -21.5517 -21.0874 -20.3724 -19.8569 -19.4984 -19.2936 -18.6671 -18.0006 -17.5732 -17.0221 -16.6425 -16.1001 -15.7961 -15.5928 -15.2789 -15.0127 -14.7626 -14.6430 -14.3379 -14.2509 -14.1994 -14.0493 -13.9035 -13.7986 -13.3600 -13.0662 -12.7745 -12.6760 -12.6064 -12.4047 -12.1942 -12.1614 -11.9256 -11.6435 -11.4966 -11.4715 -11.2545 -11.1644 -10.9783 -10.7610 -10.6742 -10.1010 -9.6855 -9.5366 -8.7963 1.4941 1.5769 2.0813 3.0534 3.1353 3.3019 3.8973 3.9925 4.1592 4.3572 4.5207 4.6069 4.6723 4.8563 4.9526 5.1033 5.1656 5.2755 5.5387 5.5849 5.6771 5.7097 5.8972 5.9387 6.1502 6.2378 6.3286 6.5806 6.6310 6.7141 6.8837 6.9455 7.1312 7.2823 7.3691 7.4415 7.6305 7.7010 8.0268 8.1135 8.2438 8.3447 8.4030 8.4511 8.5852 8.6739 8.9564 9.0071 9.0844 9.1916 9.2764 9.4824 9.5788 9.8078 9.8648 10.1561 10.4723 10.5486 10.5973 10.6386 10.7161 10.9518 11.0210 11.2037 11.3581 11.4099 11.5349 11.6522 11.7623 11.8844 12.0715 12.1427 12.2490 12.3035 12.4656 12.5384 12.6382 12.8008 12.9208 13.1016 13.1552 13.2647 13.3233 13.5367 13.6207 13.7197 13.8014 13.9368 13.9666 14.0342 14.2099 14.2439 14.3410 14.4569 14.5405 14.5782 14.7263 14.8328 14.9358 14.9968 15.0921 15.2102 15.3522 15.4599 15.6540 15.7738 15.9289 16.0088 16.1003 16.1802 16.3341 16.4514 16.6758 16.7285 16.9406 17.0616 17.1530 17.1740 17.3677 17.4868 17.5886 17.7947 18.0367 18.1333 18.3179 18.4112 18.5287 18.7934 18.9209 19.1025 19.1650 19.3647 19.4610 19.6697 19.7874 20.0489 20.2906 20.4806 20.5358 20.6409 20.8188 20.8454 21.1588 21.3070 21.5188 21.7029 21.7910 21.9157 22.0895 22.2185 22.5433 22.6168 22.6862 22.8905 22.9189 23.1516 23.1961 23.3080 23.5201 23.6685 23.9971 24.1646 24.3520 24.4827 24.5999 24.7376 24.8282 25.1448 25.1999 25.4334 25.6773 25.7382 26.0639 26.4027 26.4708 26.5080 26.8233 27.0534 27.2488 27.3592 28.0677 28.2780 28.3507 28.5850 28.6211 28.8034 28.8950 29.0547 29.1625 29.2342 29.4620 29.6634 29.8220 29.9545 30.0855 30.2154 30.5060 30.5517 30.7421 30.8502 30.9429 31.2577 31.3950 31.4178 31.6785 31.9057 32.2507 32.2953 32.3565 32.5972 32.9776 33.0417 33.2842 33.5189 33.6354 33.7451 33.8684 34.1623 34.1841 34.4195 34.4836 34.5857 34.7402 34.8587 35.2195 35.3915 35.5405 35.6480 35.7547 35.8949 36.1000 36.2363 36.4138 36.6136 36.7051 37.0432 37.1617 37.2422 37.4942 37.6487 37.9201 38.0105 38.2224 38.3181 38.5164 38.6775 38.7364 38.9460 39.1392 39.1573 39.3412 39.4785 39.5927 39.7687 39.8663 40.0640 40.1972 40.3302 40.4916 40.5729 40.7403 41.0673 41.2661 41.2981 41.4935 41.9359 41.9827 42.0614 42.2118 42.3989 42.7687 42.8352 42.8486 43.1513 43.2063 43.4205 43.6196 43.7943 43.8697 43.9109 44.1307 44.3054 44.5053 44.5691 44.6455 44.8529 45.0606 45.1297 45.2896 45.4009 45.5741 45.7240 46.0007 46.2547 46.3188 46.5136 46.7085 46.8292 46.9729 47.1872 47.3189 47.4778 47.6865 47.7848 47.9952 48.2116 48.4649 48.6429 48.8646 49.0000 49.1874 49.3138 49.5531 49.7868 49.9440 50.1702 50.3352 50.5541 50.7849 51.1644 51.2406 51.3138 51.4394 51.7566 51.8978 51.9536 52.1428 52.4505 52.5443 52.7363 52.7782 53.0347 53.1925 53.5031 53.6892 53.7226 54.4164 54.9135 55.1650 55.2879 55.6479 55.8391 56.1616 56.6588 56.7719 57.1163 57.2987 57.5280 57.8276 58.1125 58.3083 58.7495 58.8667 58.9304 59.2098 59.3803 59.5507 59.5864 59.9696 60.1193 60.5173 60.5870 60.6953 61.2915 61.4454 61.5634 61.9537 62.3293 62.5416 62.7320 62.8573 63.0291 63.2953 63.6921 63.9919 64.3151 64.4485 64.4905 64.7239 65.1065 65.3540 65.4993 65.6774 65.9795 66.0378 66.2815 66.6582 66.7514 67.2230 67.4633 67.7527 68.0831 68.1708 68.4901 68.9975 69.3590 69.7751 69.8319 70.3214 70.4905 71.5002 71.8934 72.3701 72.6492 73.0310 73.1923 73.4959 73.7481 74.1017 74.1754 74.3167 74.5167 74.8300 75.1278 75.3708 75.6292 75.8862 76.1056 76.5036 76.8341 77.0554 77.1178 77.1954 77.4842 77.5542 77.8119 77.9284 78.2427 78.3895 78.5237 78.7485 78.9434 79.1541 79.3484 79.4980 79.6879 79.8210 79.8661 79.9663 80.2278 80.4393 80.6515 80.7612 80.9567 81.1931 81.3513 81.4453 81.6254 81.8173 82.0406 82.2339 82.3493 82.5635 82.6681 82.8469 82.9789 83.0133 83.1003 83.2473 83.4677 83.6210 83.7779 83.8742 84.1586 84.4692 84.4972 84.7359 84.8564 85.1310 85.2366 85.3181 85.3981 85.5642 85.7647 85.9008 86.2315 86.5102 86.5766 86.8124 86.8901 87.1575 87.3217 87.4187 87.5818 87.6300 87.9697 88.0182 88.2776 88.4322 88.5276 88.6136 88.8526 89.2383 89.3507 89.4250 89.6130 89.6517 89.8583 89.9977 90.1710 90.3967 90.4453 90.6491 90.8683 91.0491 91.1258 91.2619 91.3201 91.6420 91.7339 91.7978 92.2060 92.2455 92.3341 92.5037 92.6120 92.7328 92.9054 93.0942 93.1599 93.2411 93.5824 93.6070 93.8064 94.0648 94.2685 94.3694 94.4143 94.5398 94.6749 94.9413 95.1305 95.2259 95.2560 95.7328 95.9463 96.0347 96.2014 96.4647 96.7536 96.8584 96.9174 97.0719 97.3453 97.4588 97.5113 97.7517 98.1357 98.2397 98.3626 98.6729 98.7875 98.8604 99.1113 99.2111 99.4183 99.4913 99.8319 100.0094 100.1313 100.2250 100.4143 100.6726 100.7563 100.9702 101.2880 101.4588 101.7061 101.9176 102.0527 102.0724 102.5242 102.5691 102.7976 103.0837 103.1273 103.4782 103.5266 103.7765 103.8011 103.9322 104.0880 104.3132 104.4998 104.6437 104.7962 105.1845 105.2594 105.3749 105.6062 105.6731 105.7567 105.9822 106.2187 106.5495 106.6741 106.7683 107.1127 107.1466 107.3322 107.5739 107.6107 107.8724 108.0332 108.2167 108.4267 108.6893 108.7876 108.9787 109.1088 109.3607 109.4779 109.5940 109.6190 110.1678 110.2882 110.5026 111.0343 111.0798 111.2769 111.4035 111.5116 111.6371 111.8045 111.9158 112.2339 112.3759 112.6229 112.6672 112.8494 113.1224 113.3036 113.7005 113.7749 113.9229 114.2543 114.3621 114.5345 114.7287 114.9020 115.0892 115.2216 115.4091 115.7195 115.9704 116.2734 116.3768 116.4344 116.6529 116.7855 116.8199 117.1428 117.2306 117.4397 117.5659 117.8144 118.0863 118.2395 118.3112 118.4456 118.5997 118.6952 119.0076 119.2133 119.2438 119.3913 119.4117 119.7104 119.7621 119.8453 120.2957 120.3851 120.6628 120.8183 120.9628 121.3178 121.5431 121.8330 122.0801 122.2416 122.2924 122.5069 122.6402 122.8417 123.2425 123.4495 123.6876 123.8645 124.1522 124.4185 124.6962 125.2742 125.4459 125.7823 125.9471 126.2274 126.6491 127.0629 127.3149 127.5363 127.6986 127.7941 127.9544 128.3677 128.6870 128.8507 129.3669 129.4829 129.7000 130.0305 130.3382 130.4797 130.5417 130.8442 131.0358 131.2502 131.4139 131.8035 131.8789 131.9324 131.9746 132.2656 132.3819 132.5374 132.7427 133.1450 133.4492 133.5755 133.8583 134.1118 134.1574 134.4398 134.6265 134.7338 134.9188 135.2087 135.2952 135.3692 135.6532 135.8981 136.0686 136.3283 136.7596 136.9409 137.2917 137.3405 137.8188 138.1046 138.4305 138.6518 138.9174 139.2058 139.2938 139.5156 139.5760 140.1162 140.3331 140.4474 140.7442 141.0146 141.4510 141.6810 141.9456 142.1761 142.2971 142.7985 143.1997 143.4272 143.7576 143.9726 144.6091 144.8431 145.0728 145.2920 145.7570 145.8422 145.9011 146.0916 146.3272 146.6586 147.0803 147.3355 147.6329 147.7778 148.0591 148.3215 148.3925 148.4845 148.8268 149.1564 149.3311 149.5983 149.8514 150.2813 150.3659 150.8663 150.9521 151.3154 151.4375 151.7030 152.1726 152.5296 152.6422 152.8526 153.3320 153.6001 153.7618 154.1545 154.3782 154.5547 155.2208 155.3071 155.3587 155.5186 155.8666 156.3014 156.5617 156.8611 157.1712 157.4713 157.5582 158.0354 158.4898 158.6857 158.9694 159.1978 159.3259 159.5530 159.7728 160.4202 160.5189 160.8887 161.2893 161.5401 162.0660 162.2151 162.5711 162.8277 163.0886 163.5403 164.0600 165.5100 168.1198 169.4002 171.3729 171.7468 173.2069 176.4725 178.9204 181.3377 183.2184 186.1004 187.0446 189.7448 193.3823 197.6894 198.4557 204.8851 210.0836 221.5974 222.9441 223.4543 227.2345 229.5010 294.8516 297.3241 312.4891 616.3253 626.4452 626.8460 628.1173 634.1292 635.0620 636.9886 640.6491 640.8803 643.1257 644.4011 647.1420 648.5059 649.3682 652.4300 655.8532 711.6883 879.3162 884.8175 903.6938 1213.3000 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 -0.108089 -0.486239 0.142763 -0.381341 -0.411836 0.513491 0.238310 -0.318258 -0.290965 -0.371015 -0.370812 -0.388360 -0.022339 -0.002413 0.054550 -0.231674 -0.207128 0.087725 -0.150310 -0.147349 0.087942 0.120361 0.109727 0.135464 0.168141 0.103665 0.098330 0.096251 0.107567 0.102128 0.094352 0.102832 0.104636 0.101627 0.078503 0.097957 0.226637 0.176159 0.145069 0.141309 0.164245 0.144149 0.144236 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 17.1081 8.4862 6.8572 7.3813 7.4118 5.4865 5.7617 6.3183 6.2910 6.3710 6.3708 6.3884 6.0223 6.0024 5.9455 6.2317 6.2071 5.9123 6.1503 6.1473 5.9121 0.8796 0.8903 0.8645 0.8319 0.8963 0.9017 0.9037 0.8924 0.8979 0.9056 0.8972 0.8954 0.8984 0.9215 0.9020 0.7734 0.8238 0.8549 0.8587 0.8358 0.8559 0.8558 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 -0.1081 -0.4862 0.1428 -0.3813 -0.4118 0.5135 0.2383 -0.3183 -0.2910 -0.3710 -0.3708 -0.3884 -0.0223 -0.0024 0.0545 -0.2317 -0.2071 0.0877 -0.1503 -0.1473 0.0879 0.1204 0.1097 0.1355 0.1681 0.1037 0.0983 0.0963 0.1076 0.1021 0.0944 0.1028 0.1046 0.1016 0.0785 0.0980 0.2266 0.1762 0.1451 0.1413 0.1642 0.1441 0.1442 1.1974 1.9438 3.3098 2.8534 3.0209 3.5419 3.7251 3.8906 4.0007 3.9093 3.9567 3.9324 3.7237 3.6023 4.0501 3.9813 3.9684 4.0079 3.9750 3.9725 3.8103 0.9978 1.0093 0.9859 0.9838 1.0209 1.0073 0.9984 1.0006 1.0036 0.9999 1.0105 0.9957 1.0171 1.0282 1.0313 1.0624 0.9939 1.0033 1.0044 0.9938 1.0047 1.0050 1.1974 1.9438 3.3098 2.8534 3.0209 3.5419 3.7251 3.8906 4.0007 3.9093 3.9567 3.9324 3.7237 3.6023 4.0501 3.9813 3.9684 4.0079 3.9750 3.9725 3.8103 0.9978 1.0093 0.9859 0.9838 1.0209 1.0073 0.9984 1.0006 1.0036 0.9999 1.0105 0.9957 1.0171 1.0282 1.0313 1.0624 0.9939 1.0033 1.0044 0.9938 1.0047 1.0050 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9951 0.8574 0.9469 1.0059 0.8836 1.3653 0.1040 1.5787 1.5556 1.3932 0.9678 0.8836 0.8454 0.9107 0.9192 0.8919 0.8949 1.0290 0.9986 1.0152 0.9909 0.9967 0.9990 0.9895 0.9944 0.9907 0.9896 1.0019 0.9765 0.9982 0.8307 1.0136 1.0148 1.3421 1.3475 0.9592 1.4713 0.9944 1.4583 0.9921 0.9625 1.3589 0.9830 1.3721 0.9819 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 -0.023214756 -1322.752775878474 -31.22422 30.80477 -0.41945 -10.37631 10.25810 -0.11821 0.54305 -1.83371 -1.29066 1.36225 3.46255