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 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 1 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 5 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:.5062,.0191,2.9116;3.6918,2.6711,-.432;-2.0957,-.5762,-.7227;-2.0585,-.3015,1.489;.0628,-2.5796,-.4052;1.3791,-2.5526,-.1772;.965,-3.0216,-2.3322;-1.2702,-.6859,.4054;-3.1488,.3537,-.4436;-2.8803,.7472,1.0102;-.882,-2.1563,.5966;-.0321,.1956,.2351;-3.1504,1.5238,-1.4064;-4.3162,2.4628,-1.1295;.809,.5432,1.2894;.3382,.6208,-1.0373;1.9482,1.3101,1.0964;1.4761,1.3756,-1.2634;-.1651,-2.8443,-1.6929;2.2701,1.7203,-.1848;1.8714,-2.8253,-1.3559;-4.0966,-.188,-.5273;-2.3639,1.7127,1.0792;-3.7797,.7921,1.6213;-1.7755,-2.7772,.5378;-.4267,-2.3124,1.5716;-2.2059,2.0684,-1.3247;-3.217,1.1505,-2.4307;-4.2663,2.8928,-.1275;-4.3205,3.2923,-1.8358;-5.2736,1.9474,-1.2208;-.2742,.3569,-1.8872;2.5756,1.5757,1.9355;1.7306,1.687,-2.2665;-1.1549,-2.9193,-2.1132;2.9353,-2.8956,-1.519; 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 1198 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 883 ENuc 2068.3589875649 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 6.374e-06 Time for diagonalization 0.378 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.362 sec Total time needed 0.742 sec 17 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 1 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:.5062,.0191,2.9116;3.6918,2.6711,-.432;-2.0957,-.5762,-.7227;-2.0585,-.3015,1.489;.0628,-2.5796,-.4052;1.3791,-2.5526,-.1772;.965,-3.0216,-2.3322;-1.2702,-.6859,.4054;-3.1488,.3537,-.4436;-2.8803,.7472,1.0102;-.882,-2.1563,.5966;-.0321,.1956,.2351;-3.1504,1.5238,-1.4064;-4.3162,2.4628,-1.1295;.809,.5432,1.2894;.3382,.6208,-1.0373;1.9482,1.3101,1.0964;1.4761,1.3756,-1.2634;-.1651,-2.8443,-1.6929;2.2701,1.7203,-.1848;1.8714,-2.8253,-1.3559;-4.0966,-.188,-.5273;-2.3639,1.7127,1.0792;-3.7797,.7921,1.6213;-1.7755,-2.7772,.5378;-.4267,-2.3124,1.5716;-2.2059,2.0684,-1.3247;-3.217,1.1505,-2.4307;-4.2663,2.8928,-.1275;-4.3205,3.2923,-1.8358;-5.2736,1.9474,-1.2208;-.2742,.3569,-1.8872;2.5756,1.5757,1.9355;1.7306,1.687,-2.2665;-1.1549,-2.9193,-2.1132;2.9353,-2.8956,-1.519; 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" 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:.5062,.0191,2.9116;3.6918,2.6711,-.432;-2.0957,-.5762,-.7227;-2.0585,-.3015,1.489;.0628,-2.5796,-.4052;1.3791,-2.5526,-.1772;.965,-3.0216,-2.3322;-1.2702,-.6859,.4054;-3.1488,.3537,-.4436;-2.8803,.7472,1.0102;-.882,-2.1563,.5966;-.0321,.1956,.2351;-3.1504,1.5238,-1.4064;-4.3162,2.4628,-1.1295;.809,.5432,1.2894;.3382,.6208,-1.0373;1.9482,1.3101,1.0964;1.4761,1.3756,-1.2634;-.1651,-2.8443,-1.6929;2.2701,1.7203,-.1848;1.8714,-2.8253,-1.3559;-4.0966,-.188,-.5273;-2.3639,1.7127,1.0792;-3.7797,.7921,1.6213;-1.7755,-2.7772,.5378;-.4267,-2.3124,1.5716;-2.2059,2.0684,-1.3247;-3.217,1.1505,-2.4307;-4.2663,2.8928,-.1275;-4.3205,3.2923,-1.8358;-5.2736,1.9474,-1.2208;-.2742,.3569,-1.8872;2.5756,1.5757,1.9355;1.7306,1.687,-2.2665;-1.1549,-2.9193,-2.1132;2.9353,-2.8956,-1.519; 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 1433 GEPOL Volume 2386.8164 GEPOL Surface-area 1141.6825 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 1.0s -1777.71735132 2068.35898756 -3846.07633888 -6550.62776297 2704.55142409 -0.02653588 -3550.54386409 1772.82651277 2.00275878 84.999863833310 84.999863833310 169.999727666620 -124.642973928566 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4613 -2765.3960 -524.0631 -523.8787 -394.9684 -393.2098 -392.3674 -283.1533 -281.8331 -281.7360 -281.4390 -281.1021 -280.9981 -280.9461 -280.8750 -280.4426 -280.2962 -280.1538 -280.1169 -279.4129 -279.1548 -260.7620 -260.7000 -199.5966 -199.5380 -199.3674 -199.3582 -199.3062 -199.2908 -33.6545 -33.1447 -30.7776 -28.2976 -28.1321 -27.2298 -26.4914 -25.9218 -25.2835 -24.1439 -23.6628 -23.2227 -22.4908 -20.8994 -20.5176 -20.2712 -20.0066 -19.5121 -18.9940 -18.9300 -17.8992 -17.4878 -17.2088 -16.5054 -16.2297 -16.0471 -15.7929 -15.3615 -15.0929 -14.8405 -14.7684 -14.6053 -14.3399 -14.2620 -13.9701 -13.7991 -13.6996 -13.1533 -12.9830 -12.8321 -12.7754 -12.4975 -12.3402 -11.9383 -11.9023 -11.5999 -11.4448 -11.3364 -11.2106 -10.8280 -10.6768 -10.2713 -10.1402 -9.7582 -9.5048 -9.1456 1.0528 1.1819 2.1600 2.5910 3.3410 3.3830 3.7673 3.7792 3.9080 4.0805 4.4990 4.6752 4.8358 4.8985 4.9268 5.0588 5.1442 5.2953 5.3981 5.5151 5.7008 5.7909 5.8839 6.0817 6.1432 6.3044 6.4428 6.5656 6.9114 7.0530 7.3210 7.3527 7.4986 7.6264 7.8515 8.0612 8.1650 8.2937 8.3482 8.5620 8.6460 8.6907 8.8902 8.9376 9.1591 9.2610 9.3817 9.4142 9.5638 9.9403 10.0783 10.3198 10.3723 10.4956 10.6606 10.8131 10.9030 10.9990 11.0527 11.1494 11.3926 11.5311 11.5757 11.6765 11.9029 11.9858 12.1192 12.2879 12.3301 12.3584 12.5002 12.6597 12.8403 12.9499 13.0400 13.1149 13.2161 13.3077 13.4829 13.5778 13.8418 13.9135 13.9789 14.1264 14.1433 14.3280 14.3982 14.4574 14.5402 14.5908 14.6423 14.7166 14.8453 15.0611 15.2220 15.3036 15.4296 15.5794 15.8114 15.8895 16.0223 16.1458 16.2161 16.3747 16.5097 16.7118 16.9284 17.0697 17.2950 17.4194 17.4865 17.9176 18.0316 18.2322 18.2639 18.4987 18.5352 18.6557 18.9535 19.0735 19.1981 19.2734 19.6381 19.8604 20.0836 20.1706 20.3427 20.4200 20.7590 21.0696 21.1613 21.3086 21.4751 21.6296 21.7167 21.8579 22.0541 22.1760 22.4203 22.5085 22.7981 23.2311 23.2580 23.3987 23.5092 23.7285 23.9418 24.0281 24.2118 24.3266 24.5330 24.6405 24.8052 25.2364 25.4478 25.7156 25.8842 26.0178 26.2792 26.6997 26.9449 27.0883 27.3640 27.5348 27.6339 27.9554 28.0402 28.2709 28.5241 28.6368 28.8306 29.0846 29.1378 29.1815 29.3327 29.4446 29.6649 29.7918 29.9789 30.3358 30.3944 30.4917 30.6863 30.7990 31.2733 31.2933 31.4806 31.5645 31.6703 31.8668 32.1262 32.4572 32.9555 32.9878 33.2041 33.2759 33.3312 33.6745 33.8042 33.9852 34.1774 34.6295 34.6594 34.8764 34.9907 35.3753 35.5791 35.7158 35.8330 36.0180 36.2621 36.3577 36.5803 36.8567 37.0857 37.3802 37.5439 37.6453 37.7907 38.0912 38.1722 38.4499 38.5120 38.7457 39.0586 39.1414 39.5286 39.6071 39.8716 39.9757 40.1379 40.3704 40.5265 40.9151 41.1213 41.1959 41.3251 41.4836 41.7288 41.8055 42.0275 42.0545 42.3845 42.5998 42.6589 42.7207 42.9078 42.9525 43.1038 43.3346 43.4586 43.7983 43.9509 44.0273 44.1798 44.4631 44.6467 44.7695 44.8566 45.1076 45.2780 45.4677 45.7956 45.9705 46.1322 46.1812 46.5357 46.6798 46.8511 47.2121 47.4077 47.6401 47.6602 47.8597 48.0221 48.2461 48.4520 48.7048 48.9910 49.2217 49.4166 49.7945 49.9443 50.1076 50.3894 50.5928 51.0380 51.3910 51.4790 51.5982 51.7467 51.8534 52.1113 52.3689 52.5006 52.8104 52.9581 53.0419 53.3660 53.6572 53.8492 54.0565 54.1884 54.7845 55.1110 55.1946 55.2791 55.6665 55.7750 56.1048 56.5391 56.8221 57.1162 57.2798 57.4652 57.7062 58.2320 58.3577 58.5761 58.7006 58.9754 59.0928 59.2428 59.4257 59.6626 59.8271 59.9166 60.1676 60.4396 60.5267 60.7133 60.8740 61.1387 61.3566 61.5765 61.9759 62.4183 62.5747 62.7905 63.1983 63.5171 63.6368 64.1468 64.1855 64.3460 64.3884 64.5442 65.0942 65.1636 65.3416 65.6191 65.8860 65.9518 66.1391 66.3468 66.7260 66.8007 67.0297 67.3270 67.5364 67.8938 68.0726 68.5949 69.0104 69.4139 69.6651 70.0202 70.0393 70.3181 70.6986 71.3663 71.4872 71.9444 72.3290 72.7596 73.2565 73.4701 73.6271 74.0690 74.3355 74.4792 74.7929 74.8751 75.0960 75.4637 75.9446 76.0629 76.3983 76.5751 76.7105 77.1019 77.4443 77.6048 78.0013 78.2220 78.3176 78.6215 78.7390 79.1018 79.1641 79.4717 79.6273 79.7342 80.1587 80.3381 80.3969 80.5685 80.6879 80.8874 81.2252 81.3698 81.4534 81.5896 81.8469 81.9351 82.1198 82.4220 82.6402 82.7094 82.9229 83.2986 83.4168 83.5148 83.5990 84.0135 84.0676 84.2552 84.4289 84.6009 84.7611 84.9317 85.2697 85.4253 85.7952 85.8961 85.9854 86.1444 86.3128 86.6111 86.7355 87.0179 87.1291 87.3722 87.4612 87.6157 87.7999 87.9723 88.0438 88.0874 88.5109 88.6372 88.9107 89.2247 89.3864 89.5893 89.7502 89.8711 89.9310 90.2639 90.2934 90.3311 90.5797 90.7133 90.7654 90.8709 91.3646 91.5655 91.5860 91.7306 91.9341 92.2379 92.4291 92.4951 92.7900 92.9340 93.3991 93.6447 93.7274 93.8682 94.0445 94.3947 94.5727 94.6978 94.9672 95.1482 95.4812 95.6797 95.9127 96.0671 96.4152 96.5396 96.6717 96.8580 97.2283 97.3552 97.5033 97.7551 97.9320 98.0522 98.3882 98.5979 98.6510 98.9375 99.2352 99.4212 99.6057 100.0220 100.3749 100.4405 100.5304 100.7573 100.9797 101.0883 101.2184 101.5822 101.7058 102.0007 102.0835 102.2205 102.5470 102.6785 102.8489 103.1788 103.3189 103.4791 103.7166 103.7859 104.1960 104.2345 104.5197 104.8153 104.9781 105.4024 105.4631 105.5588 105.8953 106.2224 106.3905 106.4992 106.8626 107.0389 107.3687 107.4995 107.6060 107.8539 108.0473 108.1397 108.2957 108.5439 108.5546 108.8833 109.1251 109.3038 109.5401 109.8389 109.9527 110.2159 110.4356 110.5407 110.8919 111.0668 111.3069 111.3773 111.5867 111.7225 111.8402 112.4758 112.8513 113.0022 113.1634 113.5411 113.6506 113.8695 114.0383 114.3287 114.4259 114.6776 114.7803 115.0684 115.1751 115.3407 115.8794 115.9372 116.2482 116.4584 116.6416 116.8339 116.8990 117.1793 117.3633 117.6667 117.9843 118.0892 118.1866 118.5061 118.6886 119.0418 119.5009 119.7377 119.7913 120.0076 120.2889 120.3437 120.6770 120.8694 121.1910 121.7241 121.8240 122.0138 122.2900 122.4825 122.7133 122.8796 123.3479 123.8738 123.9563 124.3993 125.0317 125.1948 125.7484 126.0937 126.3895 126.8053 126.9867 127.2954 127.9996 128.2229 128.6794 128.7130 129.0579 129.3262 129.8608 130.4515 130.6093 130.9706 131.1021 131.5148 131.7476 132.1581 132.2897 132.4339 132.6066 133.0887 133.3899 133.4501 133.6539 133.9506 134.3765 134.4197 134.5249 135.1566 135.3569 135.3975 135.6745 135.8623 136.2024 136.2393 136.3559 137.0181 137.2216 137.4788 137.5668 137.7539 138.3814 138.6575 139.0255 139.4234 139.7103 139.9106 140.1286 140.7298 141.3070 141.5909 141.7979 142.0698 142.1618 142.8886 143.1067 143.3317 143.4040 144.0114 144.3970 144.6075 145.2211 145.4799 145.8884 146.2711 146.5764 147.1611 147.3558 147.5127 147.8078 147.9400 148.4359 148.6865 148.8125 149.0235 149.3734 149.7237 150.0421 150.6242 150.7304 151.4318 151.8569 152.2140 152.2518 152.6807 152.8796 153.2657 153.8585 154.0885 154.5202 154.6822 154.9252 155.1653 155.9453 156.0866 156.5610 156.6103 157.0224 157.0670 157.6120 158.0419 158.3824 158.7194 159.0487 159.3047 159.5204 159.8311 159.9533 160.2389 160.6462 161.8050 162.7054 163.5237 165.0401 165.7185 166.8591 167.9716 168.5323 170.1807 170.6979 171.8423 172.5368 174.3314 175.2030 175.9460 177.2432 178.3911 183.1694 188.2782 188.4541 191.0170 193.3143 194.7128 196.6697 198.0283 201.5543 204.4401 205.4756 208.6780 221.4560 222.8373 222.9318 223.3175 224.4697 224.7042 227.3130 228.2095 229.1736 230.4914 294.7104 295.6242 297.2910 299.6933 312.3441 313.3394 613.7578 622.8116 628.4338 632.4708 634.2810 634.6424 635.7061 640.5193 641.0369 642.2912 643.2250 646.4029 649.6975 652.1326 712.9280 716.8783 878.8421 883.8866 901.5623 1214.7255 1218.1888 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 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 -0.074232 -0.085221 -0.404349 -0.368901 0.109593 -0.337289 -0.407896 0.596316 0.143359 -0.018097 -0.081001 -0.104146 -0.131101 -0.275722 -0.018923 -0.194029 -0.139966 -0.186232 0.057949 0.117872 0.059562 0.091838 0.092262 0.125306 0.133171 0.128979 0.064822 0.074703 0.084043 0.096792 0.088613 0.161500 0.120571 0.147945 0.170789 0.161123 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 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 17.0742 17.0852 8.4043 8.3689 6.8904 7.3373 7.4079 5.4037 5.8566 6.0181 6.0810 6.1041 6.1311 6.2757 6.0189 6.1940 6.1400 6.1862 5.9421 5.8821 5.9404 0.9082 0.9077 0.8747 0.8668 0.8710 0.9352 0.9253 0.9160 0.9032 0.9114 0.8385 0.8794 0.8521 0.8292 0.8389 17.0000 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 -0.0742 -0.0852 -0.4043 -0.3689 0.1096 -0.3373 -0.4079 0.5963 0.1434 -0.0181 -0.0810 -0.1041 -0.1311 -0.2757 -0.0189 -0.1940 -0.1400 -0.1862 0.0579 0.1179 0.0596 0.0918 0.0923 0.1253 0.1332 0.1290 0.0648 0.0747 0.0840 0.0968 0.0886 0.1615 0.1206 0.1479 0.1708 0.1611 1.2470 1.2187 1.9781 2.0067 3.3661 2.8845 3.0301 3.8296 3.8973 3.9334 3.8316 3.4936 3.9360 3.9546 3.9962 3.8721 4.0846 4.0845 4.0698 3.8550 4.0448 1.0043 0.9979 0.9897 1.0175 1.0267 1.0052 1.0108 1.0019 1.0023 1.0017 1.0129 1.0254 1.0050 1.0065 0.9965 1.2470 1.2187 1.9781 2.0067 3.3661 2.8845 3.0301 3.8296 3.8973 3.9334 3.8316 3.4936 3.9360 3.9546 3.9962 3.8721 4.0846 4.0845 4.0698 3.8550 4.0448 1.0043 0.9979 0.9897 1.0175 1.0267 1.0052 1.0108 1.0019 1.0023 1.0017 1.0129 1.0254 1.0050 1.0065 0.9965 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0814 1.0079 0.9368 0.9498 1.0284 0.9513 1.0580 0.8613 1.3576 1.6437 1.5879 1.3734 0.9002 0.8653 0.9226 0.9622 0.9898 1.0113 0.9670 0.9899 0.9983 1.3024 1.2136 0.9418 0.9896 0.9965 0.9895 0.9950 0.9933 1.4432 1.4907 0.9959 1.3859 0.9679 1.3878 0.9798 0.9558 0.9646 0 14 1 19 2 7 2 8 3 7 3 9 4 5 4 10 4 18 5 20 6 18 6 20 7 10 7 11 8 9 8 12 8 21 9 22 9 23 10 24 10 25 11 14 11 15 12 13 12 26 12 27 13 28 13 29 13 30 14 16 15 17 15 31 16 19 16 32 17 19 17 33 18 34 20 35 -0.021703068 -1777.739054385792 -30.14384 27.73114 -2.41270 2.26145 -1.31300 0.94846 -11.45912 11.39434 -0.06478 2.59324 6.59150