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 1682.0973073654 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 8.080e-06 Time for diagonalization 0.286 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.170 sec Total time needed 0.458 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 "1-OCTANOL" 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 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1548 GEPOL Volume 2185.4941 GEPOL Surface-area 1113.3759 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.9s -1318.11246905 1682.09730737 -3000.20977641 -5142.54118735 2142.33141094 -0.02372614 -2631.92843184 1313.81596279 2.00327025 76.999898869002 76.999898869002 153.999797738003 -103.769277277962 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 -2765.3250 -525.0755 -523.8580 -395.1032 -393.4232 -392.4593 -283.0664 -282.7084 -281.8764 -281.6544 -281.4594 -281.0506 -280.4806 -280.2013 -280.1890 -280.1253 -280.0368 -279.5147 -279.4218 -279.2380 -260.6248 -199.4591 -199.2288 -199.2231 -33.8373 -32.9920 -32.4496 -28.2849 -27.7435 -26.6391 -26.1048 -25.9473 -24.2310 -23.9947 -22.7629 -22.0185 -21.8830 -20.8771 -20.5610 -20.3465 -19.8048 -19.1618 -18.5481 -17.9748 -17.5920 -16.5750 -16.3945 -16.2302 -15.9419 -15.6337 -15.3804 -15.1737 -15.0479 -14.6182 -14.5400 -14.4181 -14.2084 -13.9065 -13.6000 -13.3418 -13.1219 -13.0997 -12.9680 -12.7844 -12.6065 -12.3322 -12.1092 -11.7420 -11.7269 -11.5263 -11.2609 -11.0710 -10.7169 -10.1172 -9.9093 -9.7818 -8.7537 0.8857 1.2513 1.6306 2.0577 3.0018 3.1277 3.3233 4.0059 4.1942 4.2453 4.4489 4.5699 4.7471 4.8053 4.9291 5.0902 5.1073 5.2918 5.5076 5.5786 5.7930 5.9152 6.0469 6.1983 6.2825 6.4774 6.5914 6.6444 6.8025 6.8758 7.1053 7.2464 7.3650 7.5373 7.7131 7.9981 8.0696 8.1470 8.2048 8.3230 8.5500 8.7642 8.7873 8.9480 9.0396 9.0881 9.1825 9.4231 9.7666 9.8445 9.9184 10.2863 10.4264 10.5456 10.6960 10.9149 11.0648 11.1154 11.2532 11.3930 11.5719 11.8226 11.9027 11.9684 12.0376 12.1539 12.2239 12.2893 12.3667 12.6181 12.6955 12.7493 13.0344 13.1314 13.2092 13.3876 13.6262 13.7142 13.7685 13.9035 13.9377 14.0049 14.2565 14.3429 14.4266 14.4890 14.6695 14.7092 14.8138 14.8937 14.9769 15.1094 15.3073 15.5211 15.6153 15.7168 15.8185 15.9530 16.1151 16.1894 16.2878 16.4024 16.6482 16.7991 16.8649 17.0335 17.1441 17.3043 17.4289 17.8189 17.9665 18.0852 18.2431 18.3578 18.5170 18.6596 18.8660 18.9618 19.0682 19.6366 19.7100 19.8548 20.0459 20.2621 20.2979 20.4395 20.8230 20.8558 21.2925 21.3881 21.5842 22.0308 22.1514 22.2866 22.3958 22.6390 22.7478 22.7775 23.1337 23.4144 23.4990 23.6603 24.0186 24.1016 24.2550 24.3702 24.6193 24.7207 25.1017 25.1819 25.3505 25.5589 25.8033 26.1053 26.3325 26.4820 26.6176 26.8038 26.8796 27.1795 27.3409 27.6374 27.7763 28.0487 28.2585 28.4151 28.7063 28.7341 28.9033 29.0594 29.1101 29.1730 29.4301 29.6012 29.7984 30.0309 30.2340 30.2901 30.4784 30.7608 30.8566 31.0164 31.2378 31.3273 31.6207 31.9300 32.1313 32.2344 32.5617 32.9027 32.9564 33.2144 33.4257 33.6577 33.7745 33.9530 34.2565 34.4863 34.7579 34.9535 35.2207 35.3514 35.7818 35.9768 36.0167 36.2376 36.4142 36.5224 36.7404 36.9123 37.2697 37.4659 37.7931 37.9141 38.0124 38.0740 38.1825 38.3015 38.4393 38.8071 38.8990 39.0414 39.1138 39.6591 39.7986 39.8473 40.1336 40.3783 40.4746 40.6458 40.9155 41.3548 41.4561 41.6100 41.7390 41.8891 42.0125 42.1279 42.3785 42.5050 42.7392 42.9849 43.1391 43.3005 43.3665 43.5866 43.8651 44.0021 44.1249 44.3021 44.3581 44.5005 44.5955 44.7861 45.2066 45.3606 45.4368 45.5321 45.8785 46.0356 46.1091 46.2710 46.4725 46.8587 47.0049 47.0519 47.1873 47.3249 47.5289 47.6764 48.2022 48.3407 48.4158 48.7240 48.7767 49.0804 49.2957 49.4708 49.7126 50.0130 50.3730 50.5657 50.9037 51.0907 51.2475 51.2659 51.4390 51.9287 52.0260 52.5600 52.6414 52.7929 53.0667 53.1971 53.6040 54.0507 54.2778 54.7575 54.8962 55.1176 55.4262 55.6906 55.9940 56.2080 56.7337 56.9565 57.2695 57.5601 57.7836 58.2820 58.4247 58.6697 58.7703 58.8767 59.1839 59.4374 59.6635 59.8991 59.9482 60.7341 61.1087 61.3176 61.3784 61.6881 61.7749 61.9856 62.3181 62.8003 62.9039 63.2146 63.5004 63.9595 64.2441 64.4876 64.8893 64.9776 65.3663 65.5385 65.6881 65.9070 66.0041 66.1518 66.5991 66.8108 67.2343 67.5198 67.6939 67.8795 68.2558 68.5058 69.5141 69.6541 70.3038 70.5064 71.0056 71.2961 71.8268 72.2591 72.4970 72.8418 73.0337 73.5885 73.8490 73.9272 74.3387 74.8376 75.0227 75.2091 75.5427 76.2527 76.3191 76.6848 76.8256 77.0737 77.2027 77.3290 77.7484 77.8698 78.0953 78.2747 78.5687 78.6321 78.7960 79.0212 79.1868 79.4903 79.5570 79.6781 79.7652 79.9355 80.1609 80.2084 80.4947 80.6570 81.0825 81.1719 81.3046 81.4133 81.4977 81.6514 81.9650 82.0808 82.1601 82.2431 82.4027 82.6111 82.7979 83.3035 83.4417 83.5895 83.6796 83.7751 84.1994 84.3762 84.5560 84.6403 84.8285 84.9336 85.1705 85.4437 85.5154 85.5492 85.9224 86.0804 86.2806 86.3159 86.6028 86.8306 87.1297 87.3262 87.4135 87.6954 87.9648 88.1298 88.5225 88.8710 89.0093 89.0498 89.1734 89.3835 89.4985 89.5778 89.7428 89.8859 89.9895 90.4228 90.6885 90.7921 91.0020 91.2966 91.4813 91.7841 92.0093 92.1607 92.3249 92.5582 92.5911 92.7416 92.9036 92.9924 93.0485 93.0898 93.3384 93.4038 93.6991 93.9757 94.1594 94.3358 94.4067 94.6253 94.7143 94.8238 95.0292 95.3360 95.4909 95.8528 96.0801 96.1296 96.3566 96.5253 96.6911 96.8245 96.9968 97.3375 97.4579 97.5720 97.9819 98.1235 98.2046 98.7287 98.7612 99.1872 99.4353 99.4954 99.8466 99.9603 100.1739 100.4509 100.6188 100.7869 100.8612 101.3249 101.3959 101.9018 102.1058 102.3170 102.6720 102.7296 102.8977 103.2432 103.2626 103.4864 103.6203 103.8181 103.9513 104.1686 104.5736 104.7265 105.1724 105.3428 105.4901 105.7040 105.7847 106.1193 106.2221 106.3333 106.4375 106.9044 107.0391 107.1410 107.3002 107.4677 107.5899 107.7861 108.2088 108.4584 108.9748 109.0149 109.0576 109.3826 109.5150 109.6913 109.7492 110.3799 110.4484 110.7739 111.1417 111.2486 111.4935 111.9214 112.2920 112.4094 112.5945 112.7652 113.2551 113.4508 113.6051 113.9266 114.0135 114.2158 114.5768 114.8186 115.2400 115.4170 115.5633 115.7702 115.8234 116.0951 116.2088 116.3162 116.5756 116.6471 116.9240 117.1995 117.2912 117.4350 117.5719 117.8624 118.1784 118.3856 118.5150 118.6866 118.8243 119.2324 119.4550 119.5322 119.7041 119.8985 120.3916 120.5124 120.5468 120.8929 121.0387 121.5112 121.7591 122.5169 122.6059 122.9649 123.1951 123.2850 123.8793 124.2181 124.4897 125.4030 125.5555 126.2200 126.3774 126.7211 127.3607 127.7535 128.0693 128.3592 128.6974 128.9459 129.0596 129.2088 129.4718 129.6734 129.9435 130.0678 130.4031 130.5634 131.0868 131.3280 131.6096 131.7064 131.7847 132.0656 132.1632 132.3226 132.7367 133.0444 133.3764 133.7024 133.7936 133.8963 134.1587 134.1682 134.5836 134.7989 135.3033 135.5603 135.9705 136.0687 136.3874 136.9740 137.2575 137.7808 138.0441 138.2347 138.6929 139.1071 139.8289 140.0709 140.1815 140.7345 141.2094 141.3782 141.7699 141.8447 142.0655 142.1483 142.8951 142.9358 143.2827 143.7764 143.8843 144.2354 144.3303 144.8244 145.0680 145.2924 145.5172 145.9316 146.1153 146.5371 146.7587 147.0095 147.4488 147.6822 147.7765 148.1406 148.1822 148.7414 148.8985 149.2547 149.5343 149.5528 149.6137 149.6859 150.0210 150.6796 150.8201 151.1681 151.6393 152.0881 152.4890 152.7789 153.3428 153.9416 154.0687 154.7107 154.9733 155.0481 155.4011 155.7109 156.2098 156.5648 156.6831 157.0087 157.0856 157.9097 158.0784 158.1854 158.4703 158.5804 158.7603 159.0491 159.2545 160.2459 160.5753 161.0212 161.1921 162.2907 163.9355 166.8443 167.6373 169.4958 170.6903 171.4958 171.8410 172.8606 174.4389 175.9929 176.9735 178.5045 179.6056 182.7039 183.0805 183.7104 187.7358 188.2920 189.1732 190.3133 194.0514 195.6468 196.5895 196.9756 204.1741 208.0973 221.5486 222.9047 223.3934 227.3627 229.5501 294.7748 297.3871 312.4919 616.0435 625.0942 626.5431 632.0462 634.3273 635.2056 636.7650 637.6915 640.6243 646.6806 647.6019 649.2966 651.6138 654.1948 712.3230 878.6360 883.8604 902.7213 1200.1392 1218.5556 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 -0.099411 -0.296511 -0.367127 0.115292 -0.354604 -0.400891 0.200698 0.206636 0.072757 -0.310143 -0.307241 -0.308908 0.314502 0.082813 -0.172465 -0.260834 0.084636 -0.189329 -0.104964 0.080566 0.166692 0.102262 0.117216 0.103520 0.098938 0.101891 0.106474 0.109994 0.105129 0.088652 0.175448 0.138099 0.145175 0.164435 0.145403 0.145203 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 17.0994 8.2965 8.3671 6.8847 7.3546 7.4009 5.7993 5.7934 5.9272 6.3101 6.3072 6.3089 5.6855 5.9172 6.1725 6.2608 5.9154 6.1893 6.1050 5.9194 0.8333 0.8977 0.8828 0.8965 0.9011 0.8981 0.8935 0.8900 0.8949 0.9113 0.8246 0.8619 0.8548 0.8356 0.8546 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 -0.0994 -0.2965 -0.3671 0.1153 -0.3546 -0.4009 0.2007 0.2066 0.0728 -0.3101 -0.3072 -0.3089 0.3145 0.0828 -0.1725 -0.2608 0.0846 -0.1893 -0.1050 0.0806 0.1667 0.1023 0.1172 0.1035 0.0989 0.1019 0.1065 0.1100 0.1051 0.0887 0.1754 0.1381 0.1452 0.1644 0.1454 0.1452 1.2041 2.0410 2.1187 3.3015 2.8589 3.0466 3.7519 3.9987 3.8874 3.9366 3.9273 3.9468 3.6913 4.0775 3.9101 4.0424 4.0253 4.0595 3.9631 3.8363 0.9781 1.0077 1.0048 1.0017 1.0112 1.0054 1.0044 1.0062 1.0051 1.0096 1.0041 1.0273 1.0087 0.9924 1.0061 1.0025 1.2041 2.0410 2.1187 3.3015 2.8589 3.0466 3.7519 3.9987 3.8874 3.9366 3.9273 3.9468 3.6913 4.0775 3.9101 4.0424 4.0253 4.0595 3.9631 3.8363 0.9781 1.0077 1.0048 1.0017 1.0112 1.0054 1.0044 1.0062 1.0051 1.0096 1.0041 1.0273 1.0087 0.9924 1.0061 1.0025 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9985 0.9044 0.9874 2.0445 1.0344 0.9242 1.3078 1.6375 1.6147 1.3605 0.9669 0.9182 0.9384 0.9249 0.8987 1.0058 0.9737 0.9857 0.9848 0.9823 0.9953 0.9884 0.9942 0.9876 0.9742 1.3283 1.3547 0.9497 1.4458 0.9651 1.4693 0.9882 0.9600 1.4120 0.9671 1.3506 0.9792 0 19 1 8 1 12 2 7 3 4 3 8 3 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 -0.018487422 -1318.130956470939 -28.60184 28.39324 -0.20861 -15.16804 13.13672 -2.03132 4.11251 -3.28621 0.82630 2.20285 5.59919