Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N 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 1 2 2 3 3 3 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 5 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s6;/rC:5.4351,.6155,.5293;-3.5658,-.5427,-.2263;-.2761,.4619,-.7707;-1.2391,-1.5717,-.2081;-1.4241,-2.4329,.8043;-1.3103,-3.4775,-1.1016;-2.9657,1.7515,.4249;-2.6104,.4807,-.3822;-1.2499,-.1231,.0249;-3.2822,1.4155,1.8825;-1.8215,2.7659,.3746;-4.1986,2.3923,-.2194;-1.1797,-2.1861,-1.3671;1.0369,.4465,-.3928;-1.4622,-3.5968,.2403;1.8896,1.192,-1.2;1.5395,-.2472,.6989;3.2423,1.2454,-.9199;2.8986,-.1902,.9804;3.7406,.552,.1736;-2.522,.761,-1.4417;-1.0579,-.0031,1.0943;-4.1525,.766,1.9774;-2.4472,.9327,2.3948;-3.5023,2.3326,2.4317;-1.5264,3.0008,-.6497;-.9352,2.4329,.9179;-2.1438,3.6981,.8416;-4.0097,2.659,-1.2615;-4.4671,3.307,.3117;-5.0747,1.741,-.1912;-4.3715,-.2784,-.6826;-1.0494,-1.7436,-2.3419;-1.5859,-4.537,.7502;1.4934,1.7323,-2.0501;.9152,-.8432,1.3497;3.8981,1.8284,-1.552;3.2841,-.7335,1.8321;-1.2883,-4.2292,-1.7822; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1191 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 897 ENuc 1745.7363543396 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 8.018e-06 Time for diagonalization 0.396 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.479 sec Total time needed 0.878 sec 17 8 8 7 7 7 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 1 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s6;/rC:5.4351,.6155,.5293;-3.5658,-.5427,-.2263;-.2761,.4619,-.7707;-1.2391,-1.5717,-.2081;-1.4241,-2.4329,.8043;-1.3103,-3.4775,-1.1016;-2.9657,1.7515,.4249;-2.6104,.4807,-.3822;-1.2499,-.1231,.0249;-3.2822,1.4155,1.8825;-1.8215,2.7659,.3746;-4.1986,2.3923,-.2194;-1.1797,-2.1861,-1.3671;1.0369,.4465,-.3928;-1.4622,-3.5968,.2403;1.8896,1.192,-1.2;1.5395,-.2472,.6989;3.2423,1.2454,-.9199;2.8986,-.1902,.9804;3.7406,.552,.1736;-2.522,.761,-1.4417;-1.0579,-.0031,1.0943;-4.1525,.766,1.9774;-2.4472,.9327,2.3948;-3.5023,2.3326,2.4317;-1.5264,3.0008,-.6497;-.9352,2.4329,.9179;-2.1438,3.6981,.8416;-4.0097,2.659,-1.2615;-4.4671,3.307,.3117;-5.0747,1.741,-.1912;-4.3715,-.2784,-.6826;-1.0494,-1.7436,-2.3419;-1.5859,-4.537,.7502;1.4934,1.7323,-2.0501;.9152,-.8432,1.3497;3.8981,1.8284,-1.552;3.2841,-.7335,1.8321;-1.2883,-4.2292,-1.7822; 1 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s6;/rC:5.4351,.6155,.5293;-3.5658,-.5427,-.2263;-.2761,.4619,-.7707;-1.2391,-1.5717,-.2081;-1.4241,-2.4329,.8043;-1.3103,-3.4775,-1.1016;-2.9657,1.7515,.4249;-2.6104,.4807,-.3822;-1.2499,-.1231,.0249;-3.2822,1.4155,1.8825;-1.8215,2.7659,.3746;-4.1986,2.3923,-.2194;-1.1797,-2.1861,-1.3671;1.0369,.4465,-.3928;-1.4622,-3.5968,.2403;1.8896,1.192,-1.2;1.5395,-.2472,.6989;3.2423,1.2454,-.9199;2.8986,-.1902,.9804;3.7406,.552,.1736;-2.522,.761,-1.4417;-1.0579,-.0031,1.0943;-4.1525,.766,1.9774;-2.4472,.9327,2.3948;-3.5023,2.3326,2.4317;-1.5264,3.0008,-.6497;-.9352,2.4329,.9179;-2.1438,3.6981,.8416;-4.0097,2.659,-1.2615;-4.4671,3.307,.3117;-5.0747,1.741,-.1912;-4.3715,-.2784,-.6826;-1.0494,-1.7436,-2.3419;-1.5859,-4.537,.7502;1.4934,1.7323,-2.0501;.9152,-.8432,1.3497;3.8981,1.8284,-1.552;3.2841,-.7335,1.8321;-1.2883,-4.2292,-1.7822; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2274 GEPOL Volume 2102.7794 GEPOL Surface-area 1190.7437 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1319.77219821 1745.73635434 -3065.50855255 -5251.73195951 2186.22340696 -0.11993790 -2635.02347461 1315.25127640 2.00343731 78.000013112543 78.000013112543 156.000026225086 -104.284728221143 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2976 -525.0014 -523.6835 -396.1447 -395.4728 -394.4091 -283.2031 -283.1056 -282.5166 -281.8646 -281.4532 -281.4508 -280.1916 -280.1771 -280.1134 -280.0463 -280.0219 -279.1092 -279.1026 -279.0613 -260.5699 -199.4029 -199.1699 -199.1639 -34.7530 -33.3718 -31.5925 -30.0628 -27.8371 -27.6197 -26.2782 -25.6813 -24.6064 -24.0505 -23.1089 -22.2175 -21.7588 -21.7085 -21.5856 -20.8161 -20.2681 -19.8948 -19.2580 -18.4374 -18.3529 -17.3564 -17.1614 -16.8940 -16.6839 -16.4298 -16.1391 -15.9473 -15.4715 -15.1176 -14.9590 -14.6030 -14.5089 -14.4017 -14.1666 -13.5041 -13.4142 -13.1506 -12.9476 -12.8986 -12.6384 -12.5726 -12.4522 -12.3220 -12.1921 -11.9826 -11.5103 -11.3851 -11.3359 -11.2591 -10.9644 -10.2955 -9.7935 -8.7539 1.0078 1.2955 1.5814 1.8628 3.0065 3.1426 3.4921 3.6748 3.8232 4.2845 4.3895 4.4971 4.6656 4.8001 4.8259 4.9146 5.0515 5.1198 5.2679 5.4136 5.5405 5.9419 6.0236 6.1078 6.1826 6.4155 6.4786 6.5854 6.7414 6.7980 6.8791 6.9413 7.0539 7.2893 7.3440 7.5132 7.6586 7.9242 8.0139 8.0792 8.1985 8.2943 8.5876 8.6615 8.7047 8.8700 8.9650 9.1634 9.2703 9.3500 9.7338 9.8201 9.9822 10.2702 10.3384 10.4752 10.7299 10.8299 11.1010 11.1882 11.2525 11.2751 11.4845 11.6703 11.6968 11.7373 11.8677 11.9835 12.0209 12.1024 12.2644 12.3991 12.6084 12.6844 12.7941 12.9636 13.0688 13.1146 13.3644 13.4146 13.7015 13.8387 13.8757 14.0253 14.0904 14.1651 14.1970 14.3892 14.4808 14.5611 14.6433 14.7929 14.8782 14.9752 15.0534 15.2429 15.3462 15.3888 15.5103 15.5954 15.7410 15.7726 15.9728 16.0950 16.3633 16.5241 16.6763 16.7927 16.8168 17.0931 17.2163 17.3911 17.5057 17.7110 17.7605 17.9567 18.1726 18.2979 18.5621 18.6049 19.0669 19.1234 19.1692 19.3225 19.6782 19.7747 19.8855 20.2224 20.4492 20.5238 20.6609 20.9260 21.0314 21.1496 21.4632 21.5532 21.7121 21.9258 22.0086 22.3691 22.6577 22.7789 22.9721 23.0396 23.1149 23.3990 23.5125 23.7662 23.8515 24.2053 24.2817 24.4079 24.5697 24.9378 25.0859 25.2198 25.4814 25.6503 25.7527 25.8950 26.0761 26.3883 26.6937 26.7795 27.0364 27.3594 27.4462 27.6697 27.9115 28.2223 28.3759 28.4538 28.4931 28.8123 28.9809 29.1045 29.2641 29.3095 29.4973 29.5447 29.8344 29.9608 30.1741 30.3870 30.5055 30.8057 30.9762 31.2475 31.4102 31.6515 31.7534 32.0044 32.1920 32.2459 32.5303 32.6616 32.9268 33.0153 33.1206 33.5233 33.6954 33.7457 33.9074 34.1237 34.2158 34.4944 34.6805 34.7627 35.1143 35.1881 35.6371 35.7277 35.9604 36.1735 36.2185 36.4805 36.5295 36.9000 37.0219 37.1284 37.3758 37.5192 37.6851 37.8167 37.8637 38.1569 38.2794 38.3867 38.5765 38.7152 38.7909 39.1658 39.1794 39.2763 39.4754 39.9267 40.0410 40.0648 40.4297 40.4675 40.5797 40.9430 40.9967 41.3027 41.5429 41.6940 42.0186 42.1011 42.3938 42.5043 42.6182 42.6377 42.8419 43.0854 43.2296 43.3453 43.5039 43.8029 43.8615 44.1396 44.3030 44.4235 44.4441 44.5989 44.8538 44.9451 45.1154 45.3146 45.7765 45.8105 46.1458 46.2199 46.4875 46.7214 46.8307 46.9657 47.2644 47.3974 47.5293 47.6851 47.8552 48.0377 48.1722 48.3104 48.3370 48.5429 48.8811 49.0887 49.1970 49.6494 49.8902 50.0379 50.5600 50.8492 50.9591 51.1490 51.4155 51.5034 51.7067 51.9111 52.0594 52.4108 52.6631 52.9981 53.0377 53.2436 53.7417 54.0061 54.3805 54.4271 54.7949 55.4879 55.6133 55.8612 55.9992 56.2726 56.4925 57.1052 57.3285 57.5220 57.8897 57.9288 58.1498 58.3733 58.4931 59.0048 59.4221 59.5012 59.8311 60.0940 60.2132 60.5768 60.6415 61.1275 61.1976 61.5136 61.6695 62.0270 62.4719 62.6830 62.9174 62.9404 63.1301 63.5023 63.6910 63.8561 64.4358 64.5443 64.5966 64.8318 65.2492 65.4310 65.4498 65.7585 65.9620 66.2122 66.4954 66.6738 66.9283 67.4427 67.9031 68.2096 68.6970 69.0714 69.4124 70.3084 70.4632 71.0013 71.1551 71.4498 72.0141 72.0741 72.5764 72.8098 73.1754 73.2858 73.5680 74.0345 74.0830 74.4028 74.7484 75.0926 75.5856 75.8107 76.0223 76.1444 76.4023 76.7036 76.9467 77.2257 77.3941 77.5985 77.7528 78.0347 78.3553 78.4775 78.6361 78.8620 78.9255 79.2805 79.3544 79.4425 79.5946 79.8149 79.8884 79.9961 80.1018 80.4482 80.5222 80.5819 80.9037 81.0739 81.2931 81.5304 81.5878 81.8880 81.9205 82.0608 82.2247 82.3610 82.5172 82.6069 82.7910 82.8707 83.2419 83.4109 83.7543 83.8503 84.0715 84.2123 84.3911 84.5888 84.9076 84.9623 85.0824 85.1439 85.3894 85.4512 85.7140 85.8467 85.9634 86.2902 86.3069 86.8646 86.8946 87.0223 87.1026 87.6545 87.7300 87.9335 88.0386 88.1911 88.5691 88.6512 88.8214 88.9771 89.1348 89.4980 89.5850 89.8426 89.9261 90.0391 90.1326 90.4053 90.5873 90.7672 90.7818 91.1115 91.2038 91.5679 91.7379 91.9980 92.2561 92.4651 92.5840 92.6459 92.6784 92.9954 93.0585 93.3393 93.4865 93.6441 93.8573 93.9683 94.1336 94.2956 94.3480 94.5056 94.6198 94.7578 95.0263 95.2444 95.3636 95.7685 95.9748 96.2970 96.3808 96.4714 96.6845 96.9536 97.0179 97.3795 97.5887 97.7309 97.8515 97.9020 98.3280 98.4842 98.5785 99.0752 99.1879 99.2086 99.5667 99.6963 99.7171 99.9504 100.2662 100.5483 100.6724 100.8694 100.9991 101.1581 101.3459 101.5098 101.7761 101.9399 102.0281 102.4512 102.9150 102.9697 103.0064 103.1514 103.4788 103.6871 103.8956 104.0512 104.3375 104.5176 104.5962 104.8809 104.9497 105.0917 105.3349 105.5351 105.6222 105.8307 106.1495 106.1943 106.2951 106.4919 106.8013 106.9092 107.0228 107.1888 107.4885 107.5589 107.8196 107.9671 108.1316 108.4057 108.7227 108.9584 109.1611 109.3345 109.4124 109.6494 109.9582 110.1692 110.5733 110.6675 110.8436 111.0812 111.5439 111.5971 111.9891 112.3873 112.7113 112.9787 113.0225 113.3949 113.4472 113.6342 114.0418 114.2232 114.4415 114.6390 114.8728 115.0726 115.3079 115.6155 115.8127 115.9056 116.0349 116.2996 116.3421 116.5508 116.6169 116.8497 116.9829 117.3093 117.4109 117.5006 117.6747 117.8244 118.0514 118.2348 118.4325 118.4697 118.6069 118.6810 119.0993 119.2680 119.4919 119.8009 119.9857 120.2167 120.2444 120.2853 120.5164 120.8080 121.1063 121.4683 121.7029 122.0272 122.5712 122.9294 123.1178 123.3224 123.6095 123.6840 124.3960 124.8631 125.1849 125.6834 125.8126 126.0640 126.3098 126.5528 126.7152 127.2369 127.3311 127.5206 127.9467 128.6102 128.9687 129.1319 129.2001 129.3689 129.4852 129.6405 130.0757 130.4119 130.5224 130.6759 131.1514 131.2347 131.4066 131.6546 131.8161 131.9646 132.0973 132.3079 132.4632 132.6838 132.8616 133.2125 133.4035 133.6462 134.1687 134.4360 134.6677 134.8940 134.9478 135.0891 135.2055 135.7232 135.7843 136.2258 136.4745 136.7867 137.3343 137.4189 137.4388 138.1224 138.1985 138.3558 138.9525 139.0349 139.2612 139.8124 140.3813 140.8291 141.3576 141.5174 141.7011 141.9277 142.3591 142.6086 142.7061 143.1050 143.1896 143.3308 144.0269 144.8528 144.9944 145.1422 145.7989 145.9456 146.0852 146.5355 146.7938 147.1466 147.5483 147.8173 148.0140 148.2102 148.3907 148.5128 148.6067 148.8555 149.4118 149.6681 149.7990 150.1309 150.3154 150.4328 151.1759 151.4815 151.8085 151.8830 152.1005 152.4597 152.7335 153.2451 153.6522 153.9754 154.2316 154.5545 154.7844 155.4153 155.4693 155.5234 156.0299 156.2362 156.6187 156.8483 157.1874 157.3452 157.7881 158.4800 158.7557 158.9869 159.2147 159.4525 159.7212 160.0872 161.0796 161.2865 161.7527 162.2421 162.9146 163.7828 164.8546 165.7165 166.9442 169.3932 169.7882 170.4530 171.6281 172.2592 173.0984 174.7345 175.4774 180.6366 181.5099 186.2515 186.2676 187.1985 187.5709 187.9791 189.1664 190.6263 191.1861 192.5180 195.0599 195.6394 196.2217 203.6555 205.2924 207.9863 209.1247 221.6052 222.9716 223.4604 227.4366 229.6007 294.8857 297.5029 312.6010 616.0655 626.5217 627.0223 632.0523 632.5837 634.4685 636.3307 636.7612 641.4590 646.9269 647.8526 648.0859 651.9358 654.2836 712.3338 880.6248 896.2724 902.3727 1209.5270 1218.6806 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N 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 -0.100815 -0.424056 -0.312978 0.135658 -0.294426 -0.085389 0.229815 0.090246 0.099026 -0.343024 -0.346502 -0.343279 0.195142 0.329077 0.152518 -0.269411 -0.175591 -0.104370 -0.181118 0.078185 0.121809 0.177506 0.092367 0.096003 0.102554 0.103402 0.088263 0.102545 0.103657 0.098581 0.097267 0.238678 0.220870 0.202537 0.147975 0.135539 0.146743 0.146357 0.248639 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 Cl O O N N N 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 17.1008 8.4241 8.3130 6.8643 7.2944 7.0854 5.7702 5.9098 5.9010 6.3430 6.3465 6.3433 5.8049 5.6709 5.8475 6.2694 6.1756 6.1044 6.1811 5.9218 0.8782 0.8225 0.9076 0.9040 0.8974 0.8966 0.9117 0.8975 0.8963 0.9014 0.9027 0.7613 0.7791 0.7975 0.8520 0.8645 0.8533 0.8536 0.7514 17.0000 8.0000 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 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 -0.1008 -0.4241 -0.3130 0.1357 -0.2944 -0.0854 0.2298 0.0902 0.0990 -0.3430 -0.3465 -0.3433 0.1951 0.3291 0.1525 -0.2694 -0.1756 -0.1044 -0.1811 0.0782 0.1218 0.1775 0.0924 0.0960 0.1026 0.1034 0.0883 0.1025 0.1037 0.0986 0.0973 0.2387 0.2209 0.2025 0.1480 0.1355 0.1467 0.1464 0.2486 1.2018 2.0083 2.0445 3.4372 2.8920 3.5670 3.7346 3.9656 3.7962 3.9389 3.9529 3.9167 3.9374 3.6554 3.9497 4.0437 3.9329 3.9596 4.0345 3.8245 1.0075 0.9654 1.0219 1.0056 1.0027 1.0080 1.0039 1.0063 1.0034 1.0047 1.0107 1.0046 0.9714 0.9760 1.0076 1.0162 1.0022 1.0050 0.9643 1.2018 2.0083 2.0445 3.4372 2.8920 3.5670 3.7346 3.9656 3.7962 3.9389 3.9529 3.9167 3.9374 3.6554 3.9497 4.0437 3.9329 3.9596 4.0345 3.8245 1.0075 0.9654 1.0219 1.0056 1.0027 1.0080 1.0039 1.0063 1.0034 1.0047 1.0107 1.0046 0.9714 0.9760 1.0076 1.0162 1.0022 1.0050 0.9643 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9972 1.0073 0.9727 0.9281 0.9669 1.0412 0.8757 1.4250 1.6750 1.3437 1.2239 0.9214 0.9615 0.9207 0.9241 0.9274 0.9120 0.9984 0.9764 0.9958 0.9829 0.9924 0.9952 0.9801 0.9952 0.9908 0.9951 0.9870 0.9376 1.3439 1.3342 0.9417 1.4698 0.9893 1.4389 0.9777 1.3480 0.9803 1.4061 0.9696 0 19 1 7 1 31 2 8 2 13 3 4 3 8 3 12 4 14 5 12 5 14 5 38 6 7 6 9 6 10 6 11 7 8 7 20 8 21 9 22 9 23 9 24 10 25 10 26 10 27 11 28 11 29 11 30 12 32 13 15 13 16 14 33 15 17 15 34 16 18 16 35 17 19 17 36 18 19 18 37 -0.020605220 -1319.792803431034 -35.56433 32.03206 -3.53227 11.19052 -15.47655 -4.28603 1.01506 -3.66807 -2.65302 6.15512 15.64507