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 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 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 5 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/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 1158 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 855 ENuc 1690.4230530810 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 7.324e-06 Time for diagonalization 0.248 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.196 sec Total time needed 0.448 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 1 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/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" 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/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! ( 0.4s) GEPOL surface points 1441 GEPOL Volume 2160.2620 GEPOL Surface-area 1091.0939 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1318.10217321 1690.42305308 -3008.52522629 -5159.31197408 2150.78674779 -0.03045423 -2631.92832969 1313.82615648 2.00325463 77.000048739169 77.000048739169 154.000097478337 -103.773713294924 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3084 -524.9057 -523.9589 -395.3226 -393.5256 -392.6183 -283.1336 -282.8090 -281.8398 -281.8006 -281.4054 -281.1483 -280.5135 -280.1651 -280.1416 -280.0736 -279.9634 -279.5078 -279.4090 -279.2224 -260.6086 -199.4420 -199.2129 -199.2073 -33.8637 -33.0639 -32.4233 -28.5139 -27.7031 -26.8523 -26.0930 -25.9114 -24.1832 -23.8775 -22.8190 -22.0278 -21.8705 -20.9494 -20.5422 -20.4458 -19.7469 -19.2287 -18.5087 -18.3158 -17.3808 -16.4828 -16.4588 -16.2741 -15.9648 -15.7146 -15.5608 -15.2564 -15.0001 -14.7645 -14.5341 -14.4346 -14.1759 -13.8708 -13.6298 -13.2427 -13.1282 -13.0868 -12.9549 -12.7184 -12.6291 -12.2998 -12.1226 -11.8022 -11.7282 -11.3988 -11.2401 -11.2120 -10.8817 -10.3905 -9.9752 -9.7667 -8.6209 0.7620 1.3833 1.6423 1.7752 3.0175 3.1654 3.3255 4.0190 4.2502 4.3458 4.3596 4.6494 4.6701 4.8909 4.9935 5.0752 5.2216 5.4466 5.6838 5.7840 5.8500 5.9667 6.1043 6.1608 6.2302 6.5388 6.6029 6.6607 6.8039 6.9950 7.0399 7.4445 7.5646 7.5972 7.7058 7.9768 8.0192 8.1770 8.3349 8.4111 8.6779 8.8216 8.8686 8.9371 9.1298 9.1720 9.2448 9.5592 9.7622 10.0675 10.2395 10.2712 10.3398 10.5926 10.7066 10.9221 11.0404 11.1609 11.3002 11.4857 11.5483 11.6550 11.8756 12.0285 12.1284 12.1919 12.2873 12.3306 12.4472 12.6374 12.8034 12.9473 12.9798 13.2462 13.4338 13.5573 13.5922 13.6360 13.8179 13.8646 14.0270 14.1952 14.2819 14.4567 14.4983 14.6192 14.7490 14.8068 14.8573 14.9293 15.0080 15.2378 15.3395 15.6588 15.6977 15.8045 15.9592 16.0344 16.1919 16.3608 16.5294 16.5684 16.6949 16.7643 16.9111 17.1507 17.2980 17.6138 17.7286 17.9263 18.0620 18.1242 18.2262 18.4975 18.5870 18.7375 19.0266 19.0447 19.4222 19.6849 19.7150 19.9532 20.4177 20.5090 20.7667 20.8085 20.9294 21.1024 21.2120 21.4598 21.6586 21.9167 22.2679 22.4549 22.5421 22.6104 22.7754 22.9576 23.0712 23.2471 23.5197 23.5898 24.0076 24.1084 24.2149 24.4670 24.6658 24.8761 24.9697 25.0690 25.3771 25.5757 25.7850 25.9629 26.1209 26.2852 26.4001 26.8693 27.1412 27.1870 27.4885 27.5344 27.7802 28.0547 28.3097 28.6426 28.6871 28.8120 29.0569 29.2837 29.3961 29.6274 29.6655 29.8590 29.9871 30.1204 30.4373 30.5422 30.7596 30.9008 31.1170 31.3929 31.4759 31.6755 31.8260 32.1312 32.5128 32.6958 32.8696 32.9340 33.4572 33.5501 33.6781 33.7101 34.1350 34.2208 34.4435 34.7010 34.7944 35.1623 35.4766 35.6230 35.8519 35.9938 36.0972 36.2963 36.4893 36.6172 36.8582 37.1303 37.3836 37.4081 37.6484 37.9302 38.0867 38.0973 38.3459 38.4075 38.5554 38.8988 39.1037 39.2851 39.6237 39.8205 39.9841 40.2990 40.4388 40.7980 40.8358 41.0253 41.0606 41.4754 41.5611 41.6512 41.6603 41.9170 42.1736 42.3417 42.3813 42.7347 42.7691 43.0552 43.0882 43.1801 43.3251 43.6730 43.8510 44.0574 44.1221 44.3073 44.3878 44.6155 44.7955 44.9411 45.0447 45.1900 45.5227 45.6981 46.0103 46.2339 46.2856 46.3838 46.6710 46.7774 47.0903 47.2722 47.4557 47.5502 47.7401 47.9274 48.1197 48.2509 48.3648 48.8550 48.9348 49.0352 49.5609 49.7899 49.9109 50.2786 50.5166 50.6543 50.9389 51.1843 51.4251 51.6522 51.8793 52.1549 52.2898 52.4617 52.8417 53.1960 53.3673 53.8060 53.8844 54.5100 54.5624 54.7436 55.4376 55.5987 55.8731 55.9653 56.3431 56.5506 56.8556 57.0707 57.3532 57.7088 57.8809 58.0677 58.2917 58.3558 59.0135 59.2005 59.4687 59.5168 59.7226 59.8233 60.1089 60.2367 60.5814 60.7976 61.4280 61.4973 62.1041 62.5646 62.7596 62.8305 63.0221 63.3001 63.5458 64.1029 64.3972 64.4663 64.6737 64.9220 65.3151 65.5282 65.6033 65.8342 66.0257 66.4576 66.7056 66.8311 66.9168 67.1690 67.5565 68.0902 68.4588 68.6057 68.9497 69.7217 70.4465 70.6026 71.1438 71.6406 72.2285 72.4835 72.7176 72.9341 73.2483 73.6517 73.7146 74.0526 74.3773 74.6493 75.1030 75.3717 75.5343 75.9198 76.2822 76.3251 76.8244 76.9757 77.1031 77.3830 77.6350 77.6865 78.1826 78.3434 78.5241 78.6689 78.9410 79.1165 79.3467 79.4981 79.7096 79.9269 80.0135 80.0920 80.1369 80.5074 80.6918 81.0225 81.0998 81.1833 81.3635 81.5765 81.6741 81.8688 81.9892 82.1493 82.2165 82.3414 82.5415 82.7342 83.1612 83.3312 83.4066 83.4827 83.7894 83.9879 84.2449 84.3860 84.8592 84.8899 85.0013 85.1981 85.2737 85.4900 85.6332 85.8671 85.9147 86.1775 86.4545 86.5357 86.7576 87.1542 87.3520 87.6449 87.6557 87.7882 87.9471 88.4219 88.5028 88.6893 89.0427 89.1576 89.4797 89.5488 89.6432 89.8162 89.9676 90.0708 90.3640 90.4519 90.7169 90.9192 90.9395 91.2206 91.5999 91.7630 91.9683 92.1902 92.2488 92.3454 92.6939 92.8552 93.0608 93.1288 93.4014 93.5422 93.6120 93.7656 93.8538 93.9698 94.0314 94.3890 94.6778 94.7604 95.0725 95.1314 95.1713 95.5038 95.8864 96.0076 96.1985 96.3394 96.5060 96.7286 96.7987 96.8966 97.1824 97.4221 97.6225 97.7916 97.9804 98.1312 98.4457 98.5323 98.6231 99.1350 99.2613 99.7194 99.9333 100.1631 100.2937 100.3984 100.6664 100.8556 101.3532 101.4521 101.6697 101.9597 102.3476 102.5762 102.6611 102.7613 102.9315 103.1422 103.4603 103.6364 103.8565 104.0928 104.3603 104.4268 104.7388 105.0270 105.0862 105.1764 105.5915 105.7848 106.0742 106.1532 106.3578 106.6008 106.6925 106.8643 107.1686 107.2293 107.4354 107.8198 107.9790 108.0454 108.3980 108.6196 108.8837 108.9830 109.1853 109.4459 109.7380 109.9882 110.2596 110.3229 110.8754 110.9072 111.4206 111.6991 111.8623 112.0237 112.3938 112.7360 112.7871 112.9827 113.4954 113.6963 113.8759 114.1028 114.5223 114.7336 114.8382 115.2535 115.2915 115.4623 115.6649 115.9743 116.1906 116.2078 116.5052 116.6599 116.7848 117.1095 117.2308 117.4031 117.4425 117.7156 117.8929 118.0596 118.2700 118.3448 118.7673 119.1912 119.4134 119.5390 119.7301 119.8958 120.0217 120.2087 120.4276 120.6207 120.9066 121.0947 121.2908 121.6967 122.0988 122.7827 123.0216 123.1122 123.4390 123.7738 124.0984 124.6411 125.4226 125.5180 125.8414 126.2440 126.5487 126.7188 127.2954 127.6450 127.9030 128.3478 128.7335 129.2032 129.3748 129.5431 129.7904 130.0546 130.2127 130.4437 130.4715 131.0418 131.1489 131.3014 131.4607 131.6002 131.9763 132.1077 132.2296 132.3971 132.7407 133.2647 133.3921 133.6628 133.9118 134.0677 134.1506 134.4598 134.5935 134.7907 135.0781 135.4471 135.5655 136.1511 136.6834 137.0247 137.5958 137.6393 138.1295 138.3827 138.5857 138.7851 139.3319 139.5577 139.7701 140.4335 140.8081 140.9356 141.5756 141.7801 141.9335 142.2873 142.4745 142.6520 143.2336 143.4182 143.9155 144.0815 144.2593 145.0107 145.2286 145.4912 145.6554 145.8510 146.3738 146.4679 147.0235 147.2462 147.4080 147.6130 147.7712 148.0637 148.4745 148.7781 148.8937 149.0650 149.4852 149.8121 150.0475 150.1584 150.3574 150.5478 150.9523 151.4765 151.8261 152.0955 152.5099 152.7473 153.6264 154.0902 154.3556 154.4801 154.9413 155.3565 155.6573 156.1013 156.2203 156.2968 156.8343 157.3103 157.3566 157.9361 158.3446 158.4297 158.4868 158.8750 159.2150 159.3730 159.5736 159.9770 160.9792 161.2619 161.6012 162.1462 163.4001 166.6823 167.6812 168.8807 170.6061 171.5374 172.1858 173.1029 174.1797 176.1569 176.5466 178.4253 181.0172 182.0870 182.5366 182.9311 186.8248 188.3001 189.4410 190.3413 193.5847 195.5595 196.4221 197.1966 204.4857 208.2204 221.5708 222.9026 223.4171 227.3521 229.5594 294.8080 297.3758 312.4892 616.2216 625.6655 626.5973 631.9411 634.2651 636.2278 636.8393 637.8526 640.5844 647.3130 648.0858 649.4089 651.7104 654.2754 712.2375 878.0711 883.2964 902.3944 1202.3113 1217.4470 -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 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 -0.103401 -0.313292 -0.364571 0.120888 -0.337069 -0.395860 0.276117 0.084926 0.168378 -0.379279 -0.340709 -0.307521 0.278879 0.068015 -0.247917 -0.182166 0.090120 -0.123732 -0.206138 0.095219 0.161223 0.126051 0.111055 0.115013 0.099957 0.110639 0.108310 0.103931 0.101280 0.108769 0.186384 0.148896 0.176141 0.168442 0.147846 0.145177 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 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 17.1034 8.3133 8.3646 6.8791 7.3371 7.3959 5.7239 5.9151 5.8316 6.3793 6.3407 6.3075 5.7211 5.9320 6.2479 6.1822 5.9099 6.1237 6.2061 5.9048 0.8388 0.8739 0.8889 0.8850 0.9000 0.8894 0.8917 0.8961 0.8987 0.8912 0.8136 0.8511 0.8239 0.8316 0.8522 0.8548 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 -0.1034 -0.3133 -0.3646 0.1209 -0.3371 -0.3959 0.2761 0.0849 0.1684 -0.3793 -0.3407 -0.3075 0.2789 0.0680 -0.2479 -0.1822 0.0901 -0.1237 -0.2061 0.0952 0.1612 0.1261 0.1111 0.1150 0.1000 0.1106 0.1083 0.1039 0.1013 0.1088 0.1864 0.1489 0.1761 0.1684 0.1478 0.1452 1.2000 2.0836 2.0867 3.3261 2.8629 3.0347 3.6008 3.9931 3.8743 3.9412 3.9571 3.9224 3.7346 4.0629 4.0245 3.8983 4.0141 3.9739 4.0726 3.8092 0.9874 0.9993 1.0004 1.0062 1.0142 1.0077 1.0035 1.0055 1.0087 1.0034 0.9971 1.0069 0.9900 0.9927 1.0014 1.0085 1.2000 2.0836 2.0867 3.3261 2.8629 3.0347 3.6008 3.9931 3.8743 3.9412 3.9571 3.9224 3.7346 4.0629 4.0245 3.8983 4.0141 3.9739 4.0726 3.8092 0.9874 0.9993 1.0004 1.0062 1.0142 1.0077 1.0035 1.0055 1.0087 1.0034 0.9971 1.0069 0.9900 0.9927 1.0014 1.0085 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9937 1.0053 1.0184 2.0059 1.0373 0.9223 1.3135 0.1040 1.6403 1.6127 1.3508 0.9502 0.8582 0.9052 0.9318 0.8500 1.0184 0.9920 0.9820 0.9817 0.9794 0.9868 0.9894 0.9952 0.9811 0.9851 1.3506 1.3203 0.9423 1.4714 0.9902 1.4407 0.9508 0.9590 1.3470 0.9810 1.4126 0.9711 0 19 1 8 1 12 2 7 3 4 3 8 3 13 4 13 4 16 5 13 5 16 6 7 6 9 6 10 6 11 7 8 8 20 9 21 9 22 9 23 10 24 10 25 10 26 11 27 11 28 11 29 12 14 12 15 13 30 14 17 14 31 15 18 15 32 16 33 17 19 17 34 18 19 18 35 -0.019272310 -1318.121445516060 -29.25922 28.23453 -1.02469 -7.08489 5.96193 -1.12297 3.74867 -2.62299 1.12569 1.89161 4.80810