Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl N N N N 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 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37nClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:-2.9885,3.552,.2985;-.7584,-2.4469,-.6812;-.7867,-3.5331,.0982;-2.8559,-2.7184,-.1862;1.6943,-1.9638,2.0735;1.1043,-.8486,-.216;2.4452,-.3848,-.8274;.4857,-1.9153,-1.1551;3.1683,.6879,-.0267;.1123,.2914,-.0363;4.49,1.0916,-.6693;1.4083,-1.4793,1.0713;-.1343,1.158,-1.0989;-.6235,.4558,1.1298;5.2078,2.1814,.1129;-1.0826,2.1611,-1.0038;-1.5773,1.4566,1.2401;-2.0057,-1.9694,-.8352;-1.8039,2.3057,.1718;-2.0611,-3.6596,.3687;2.2584,-.0249,-1.8434;3.0897,-1.2623,-.935;1.1765,-2.7476,-1.2842;.3242,-1.4572,-2.1318;3.3552,.3265,.9886;2.5289,1.5691,.0751;4.3099,1.4349,-1.6928;5.1373,.2138,-.7542;.4167,1.0638,-2.0267;-.4657,-.2026,1.974;6.1519,2.4543,-.3578;5.4286,1.8575,1.1308;4.5999,3.0847,.181;-1.2585,2.8271,-1.8371;-2.1429,1.567,2.1546;-2.2362,-1.0905,-1.4182;-2.4337,-4.4614,.9861; 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 1169 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 869 ENuc 1637.3523907725 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.256e-06 Time for diagonalization 0.421 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.810 sec Total time needed 2.247 sec 17 7 7 7 7 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 1 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37nClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:-2.9885,3.552,.2985;-.7584,-2.4469,-.6812;-.7867,-3.5331,.0982;-2.8559,-2.7184,-.1862;1.6943,-1.9638,2.0735;1.1043,-.8486,-.216;2.4452,-.3848,-.8274;.4857,-1.9153,-1.1551;3.1683,.6879,-.0267;.1123,.2914,-.0363;4.49,1.0916,-.6693;1.4083,-1.4793,1.0713;-.1343,1.158,-1.0989;-.6235,.4558,1.1298;5.2078,2.1814,.1129;-1.0826,2.1611,-1.0038;-1.5773,1.4566,1.2401;-2.0057,-1.9694,-.8352;-1.8039,2.3057,.1718;-2.0611,-3.6596,.3687;2.2584,-.0249,-1.8434;3.0897,-1.2623,-.935;1.1765,-2.7476,-1.2842;.3242,-1.4572,-2.1318;3.3552,.3265,.9886;2.5289,1.5691,.0751;4.3099,1.4349,-1.6928;5.1373,.2138,-.7542;.4167,1.0638,-2.0267;-.4657,-.2026,1.974;6.1519,2.4543,-.3578;5.4286,1.8575,1.1308;4.5999,3.0847,.181;-1.2585,2.8271,-1.8371;-2.1429,1.567,2.1546;-2.2362,-1.0905,-1.4182;-2.4337,-4.4614,.9861; 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 8 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37nClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:-2.9885,3.552,.2985;-.7584,-2.4469,-.6812;-.7867,-3.5331,.0982;-2.8559,-2.7184,-.1862;1.6943,-1.9638,2.0735;1.1043,-.8486,-.216;2.4452,-.3848,-.8274;.4857,-1.9153,-1.1551;3.1683,.6879,-.0267;.1123,.2914,-.0363;4.49,1.0916,-.6693;1.4083,-1.4793,1.0713;-.1343,1.158,-1.0989;-.6235,.4558,1.1298;5.2078,2.1814,.1129;-1.0826,2.1611,-1.0038;-1.5773,1.4566,1.2401;-2.0057,-1.9694,-.8352;-1.8039,2.3057,.1718;-2.0611,-3.6596,.3687;2.2584,-.0249,-1.8434;3.0897,-1.2623,-.935;1.1765,-2.7476,-1.2842;.3242,-1.4572,-2.1318;3.3552,.3265,.9886;2.5289,1.5691,.0751;4.3099,1.4349,-1.6928;5.1373,.2138,-.7542;.4167,1.0638,-2.0267;-.4657,-.2026,1.974;6.1519,2.4543,-.3578;5.4286,1.8575,1.1308;4.5999,3.0847,.181;-1.2585,2.8271,-1.8371;-2.1429,1.567,2.1546;-2.2362,-1.0905,-1.4182;-2.4337,-4.4614,.9861; -1261.08572187 1637.35239077 -2898.43811265 -4971.68262137 2073.24450872 -2518.02064195 1256.93492007 2.00330232 76.000055387730 76.000055387730 152.000110775459 -100.360690362264 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5642 -395.1127 -393.1854 -392.5936 -392.2645 -281.9973 -281.9430 -281.8573 -281.5939 -280.9172 -280.8847 -280.8415 -280.6602 -280.6143 -280.5765 -280.5180 -280.4885 -279.9217 -279.8467 -279.4768 -260.8638 -199.7011 -199.4674 -199.4587 -33.1671 -28.6982 -28.1446 -28.0427 -27.1703 -26.4147 -26.0067 -25.0630 -24.4750 -23.6400 -23.3442 -22.0661 -20.9792 -20.4277 -20.2927 -19.7580 -19.5391 -19.2068 -18.2496 -17.9343 -16.9826 -16.6101 -16.2058 -16.1419 -15.7360 -15.5612 -15.1970 -15.0317 -14.8066 -14.7312 -14.4717 -14.2381 -14.1099 -14.0344 -13.5496 -13.0489 -12.9487 -12.7629 -12.4992 -12.3480 -12.2841 -12.0757 -11.9972 -11.7800 -11.7313 -11.5360 -11.4447 -10.6826 -10.3730 -10.1991 -9.8465 -9.4442 0.7183 0.9126 1.9448 2.4123 2.6592 2.7250 3.1119 3.1861 3.3893 3.4225 3.6574 4.1360 4.2257 4.2865 4.3630 4.4433 4.6833 4.8633 4.9744 5.0155 5.1817 5.3468 5.3667 5.5000 5.6435 5.9004 6.0057 6.1943 6.3235 6.5162 6.5962 6.6827 6.9265 7.0065 7.4121 7.5398 7.6873 7.6995 7.9362 8.1660 8.2269 8.3616 8.5022 8.6063 8.7120 8.7804 9.0486 9.1160 9.1678 9.4068 9.6743 9.7372 9.8710 9.9857 10.1210 10.2427 10.3385 10.6751 10.8271 10.9663 11.1639 11.2200 11.2928 11.5147 11.6007 11.6541 11.7196 11.9585 12.0569 12.1354 12.2379 12.3849 12.4319 12.5741 12.7696 12.8257 12.9186 13.1430 13.1620 13.3248 13.5041 13.5631 13.6916 13.9067 14.0431 14.1019 14.2519 14.3693 14.5615 14.6096 14.7149 14.7774 14.8180 14.8511 15.0078 15.0514 15.1766 15.4122 15.5391 15.6151 15.7193 15.8465 15.9507 16.2208 16.3163 16.3776 16.5569 16.6582 16.7353 16.8768 16.9897 17.3136 17.5155 17.6073 17.8625 18.0946 18.1793 18.3015 18.4307 18.5516 18.6990 18.8351 19.0632 19.1317 19.2725 19.7520 19.9607 20.1184 20.3011 20.5456 20.6539 20.8036 21.1600 21.2350 21.4712 21.5953 21.7569 21.9145 22.0716 22.3508 22.4218 22.6343 22.7827 22.9248 23.1262 23.3381 23.4605 23.5618 23.8527 23.9484 24.0887 24.4441 24.4923 24.7541 25.0221 25.2206 25.4000 25.5512 25.9134 26.0714 26.3694 26.4707 26.6734 26.8246 26.9577 27.0898 27.4006 27.7913 27.9271 27.9627 28.0931 28.2218 28.3773 28.6748 28.7926 28.9937 29.1997 29.2778 29.5227 29.7432 30.0448 30.1595 30.3996 30.5481 30.6156 30.7809 31.0986 31.2775 31.3578 31.5111 31.7450 31.9622 32.0562 32.2450 32.4296 32.5229 32.7811 32.9232 33.1590 33.1748 33.7016 33.7697 33.9631 34.1895 34.3718 34.6324 34.7118 34.8363 35.0359 35.4369 35.5688 35.8735 36.0112 36.1942 36.3319 36.5385 36.8094 37.0745 37.1482 37.1895 37.5043 37.6192 37.9546 38.0102 38.2348 38.2869 38.6411 38.7274 38.8539 39.1406 39.2943 39.6525 39.7545 39.8080 40.0444 40.2051 40.2722 40.5734 40.6847 40.7278 41.0517 41.2473 41.3192 41.3847 41.6843 41.7654 41.9052 42.0079 42.2478 42.4235 42.5582 42.5822 42.6425 42.9219 42.9887 43.2350 43.3472 43.7964 43.8803 43.9188 44.0774 44.2605 44.4039 44.4595 44.7673 44.9403 45.1702 45.3206 45.6540 45.7175 45.9079 46.0657 46.1936 46.5460 46.6239 46.7002 46.9411 47.0593 47.1751 47.4453 47.9846 48.2195 48.2966 48.5996 48.6320 48.9332 49.1530 49.4459 49.7194 49.9030 50.0712 50.4507 50.6598 50.8298 51.1244 51.1819 51.4362 51.7182 52.0787 52.2643 52.4190 52.6824 52.7749 52.9788 53.2396 53.3328 53.7695 54.0289 54.4143 54.8239 55.0516 55.5560 55.9638 55.9829 56.6160 56.9239 57.0493 57.4501 57.5571 57.6811 58.1315 58.2680 58.6077 58.7315 58.9268 59.2170 59.3116 59.5000 59.7560 59.8809 59.9341 60.3702 60.8056 60.9214 61.3521 61.5820 62.0888 62.3756 62.3905 62.7403 62.9071 63.4367 63.6822 64.1440 64.6026 64.7783 65.0222 65.4381 65.6172 65.8024 66.2094 66.4173 66.5582 66.9238 67.0209 67.1861 67.7449 68.1323 68.2409 68.6565 68.8407 69.1285 69.7935 69.9360 70.5496 70.7110 71.0482 71.5743 71.9033 72.0268 72.2280 72.3679 72.7499 72.8125 73.0101 73.3682 73.7430 74.0800 74.2574 74.5746 75.1939 75.5979 75.6691 75.8050 76.1451 76.4604 76.6292 76.8449 77.1295 77.5447 77.7856 77.8058 77.8995 78.3222 78.6507 78.8382 79.0012 79.0762 79.2355 79.3413 79.6268 79.7341 79.9023 80.1308 80.2459 80.5252 80.5767 80.8335 80.9730 81.0942 81.2718 81.5541 81.6081 81.7718 81.9555 82.1475 82.4109 82.6610 82.7514 82.9585 83.2848 83.3544 83.4666 83.7679 83.9450 84.0356 84.4546 84.5497 84.7207 84.7581 84.8897 85.1617 85.3398 85.5884 85.7433 85.9746 86.0764 86.1313 86.4207 86.5236 86.6719 86.9120 87.1042 87.2652 87.5612 87.7870 87.8258 88.0042 88.2890 88.4250 88.5044 88.6881 88.9297 88.9931 89.1270 89.3726 89.4614 89.6267 89.7991 89.9733 90.0666 90.2614 90.3451 90.5703 90.7654 90.8521 90.9811 91.0285 91.2036 91.3303 91.4770 91.8315 91.9088 92.0753 92.2851 92.5697 92.7610 92.8705 93.1059 93.2774 93.5217 93.8035 93.9190 94.0005 94.0554 94.1992 94.2960 94.7593 94.9503 95.2454 95.3432 95.6150 95.8477 96.3424 96.5367 96.7388 96.9282 97.1492 97.4027 97.7541 97.8962 98.1221 98.3606 98.5850 98.7670 98.8313 98.8976 99.1382 99.2103 99.6496 99.8360 99.8975 99.9681 100.5542 100.6365 100.9809 101.1753 101.3914 101.5388 101.8391 102.0609 102.3640 102.5163 102.7080 103.0881 103.1548 103.3768 103.7329 103.7937 104.1522 104.3276 104.5507 104.8178 104.9773 105.3554 105.4781 105.6877 105.8298 106.1898 106.2512 106.5475 106.7869 106.8541 106.9019 107.0738 107.1287 107.4076 107.5820 107.6632 107.8499 108.2583 108.4437 108.6092 108.9292 109.0136 109.0686 109.3444 109.4476 109.5899 109.8157 109.8729 110.2707 110.4562 110.7619 110.8683 111.0287 111.1628 111.2927 111.5239 111.9975 112.0832 112.1667 112.3403 112.4125 112.5985 112.8218 112.9760 113.1773 113.6052 113.7062 113.8565 114.0833 114.2932 114.4397 114.6306 114.7368 114.7886 115.0524 115.4404 115.6444 116.1417 116.1879 116.3514 116.5201 116.9649 117.0306 117.2341 117.4457 117.6525 118.0393 118.1789 118.3228 118.5560 118.7083 119.1679 119.2938 119.3890 119.8500 119.8859 120.0962 120.2463 120.8234 121.0045 121.1913 121.3789 121.4758 121.6304 122.1012 122.3409 122.7635 123.0611 123.4008 123.5847 123.6596 123.9601 124.4187 124.5492 124.9157 125.2038 125.3736 126.1162 126.5739 126.8063 126.9294 127.1556 127.5713 127.6808 128.0887 128.3330 128.5386 128.7245 128.8385 128.9619 129.3782 129.8239 130.0077 130.3029 130.5652 130.7689 131.3803 131.5573 131.7104 131.9444 132.1587 132.4953 132.6450 132.8126 133.3403 133.4561 133.6318 133.8539 134.2051 134.4390 134.6558 135.2569 135.5721 135.6848 136.0118 136.1069 136.6230 136.7339 136.9013 137.0785 137.5898 137.9054 137.9457 138.0719 138.3979 138.5519 138.7718 138.9835 139.3559 139.6653 139.8555 139.9353 139.9969 140.5665 141.0476 141.4661 141.6297 142.1278 142.5405 143.3729 143.3859 143.8374 144.2569 144.4557 144.6829 144.8045 145.5237 145.8503 146.1210 146.1647 146.7618 146.9479 147.1255 147.4211 147.5680 148.1884 148.4127 148.5201 148.6484 148.8518 149.2616 149.4669 149.6216 150.2468 150.4103 150.9430 151.1512 151.6109 151.7384 152.2143 152.6442 152.7657 153.1079 153.3892 153.6606 153.9237 154.1534 154.4762 154.8733 155.1647 155.4013 156.2674 156.2855 156.7559 157.1358 157.3090 157.6686 157.7606 157.9514 158.3832 158.5892 159.1357 159.2623 159.5954 160.0654 160.3183 160.7413 161.4443 161.5748 162.3503 162.9248 165.7677 166.0055 167.3142 170.8925 171.1272 172.1110 172.9949 175.9616 178.2890 183.2525 196.3551 221.3612 222.7684 223.2391 227.2967 229.4986 294.6312 297.2702 312.4535 617.2732 625.4608 631.3082 634.0005 635.1693 637.7256 637.9389 640.2580 641.0648 641.4843 644.5285 645.8945 647.1970 649.1636 655.1465 713.8828 877.9046 880.5255 883.5939 902.0203 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 Cl N N N N 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 -0.065197 0.114688 -0.296168 -0.324442 0.034489 0.682212 -0.260761 -0.165324 -0.109141 -0.256353 -0.081940 -0.415518 -0.231588 -0.076823 -0.261088 -0.142986 -0.114369 0.029278 0.107687 0.071329 0.087652 0.108561 0.132863 0.129870 0.086863 0.072565 0.055038 0.061039 0.117696 0.133533 0.087275 0.079888 0.075514 0.126529 0.127698 0.144234 0.135196 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 Cl N N N N 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 17.0652 6.8853 7.2962 7.3244 6.9655 5.3178 6.2608 6.1653 6.1091 6.2564 6.0819 6.4155 6.2316 6.0768 6.2611 6.1430 6.1144 5.9707 5.8923 5.9287 0.9123 0.8914 0.8671 0.8701 0.9131 0.9274 0.9450 0.9390 0.8823 0.8665 0.9127 0.9201 0.9245 0.8735 0.8723 0.8558 0.8648 17.0000 7.0000 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 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 -0.0652 0.1147 -0.2962 -0.3244 0.0345 0.6822 -0.2608 -0.1653 -0.1091 -0.2564 -0.0819 -0.4155 -0.2316 -0.0768 -0.2611 -0.1430 -0.1144 0.0293 0.1077 0.0713 0.0877 0.1086 0.1329 0.1299 0.0869 0.0726 0.0550 0.0610 0.1177 0.1335 0.0873 0.0799 0.0755 0.1265 0.1277 0.1442 0.1352 1.2409 3.3242 2.8720 3.0638 3.1149 3.5038 3.9083 3.9177 3.8352 3.6794 3.8833 4.0872 4.0149 3.9050 3.9573 4.0703 4.0383 4.0880 3.9303 4.0324 1.0064 1.0127 1.0194 0.9922 1.0175 1.0124 1.0059 1.0083 1.0161 1.0194 1.0057 1.0031 1.0029 1.0133 1.0123 0.9998 0.9996 1.2409 3.3242 2.8720 3.0638 3.1149 3.5038 3.9083 3.9177 3.8352 3.6794 3.8833 4.0872 4.0149 3.9050 3.9573 4.0703 4.0383 4.0880 3.9303 4.0324 1.0064 1.0127 1.0194 0.9922 1.0175 1.0124 1.0059 1.0083 1.0161 1.0194 1.0057 1.0031 1.0029 1.0133 1.0123 0.9998 0.9996 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0247 1.0476 0.8929 1.2879 0.1186 1.6175 1.6335 1.3558 3.0393 0.8455 0.8114 0.8413 0.9038 0.9186 1.0059 0.9841 0.9855 1.0081 0.9297 1.0006 1.0046 1.3161 1.3270 0.9452 1.0025 1.0019 1.5087 0.9983 1.4599 0.9672 0.9992 0.9947 0.9951 1.3899 0.9667 1.4077 0.9640 0.9669 0.9744 0 18 1 2 1 7 1 17 2 17 2 19 3 17 3 19 4 11 5 6 5 7 5 9 5 11 6 8 6 20 6 21 7 22 7 23 8 10 8 24 8 25 9 12 9 13 10 14 10 26 10 27 12 15 12 28 13 16 13 29 14 30 14 31 14 32 15 18 15 33 16 18 16 34 17 35 19 36 -0.019571191 -1261.105293065729 32.55340 -31.62006 0.93333 -0.00192 1.09845 1.09653 -6.79981 5.13708 -1.66273 2.19958 5.59090