Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Cl O O 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 1 1 2 2 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 5 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-4.9195,-1.6867,-1.7552;4.0121,-1.9012,-1.7557;3.8812,2.1527,1.8302;-2.8006,.2686,-1.5514;-.9081,-1.4567,.1198;-1.1512,.7155,.6444;-2.5966,.6407,.7989;-3.1212,2.0916,.7752;-2.9492,-.0397,2.1206;-3.1666,-.0573,-.4511;-4.6344,2.2415,.7611;-.4104,-.3557,.3418;-4.2357,-1.0948,-.2273;1.0661,-.1554,.2534;1.7371,.8123,.9867;1.7873,-1.0004,-.5806;3.8734,.1214,.0258;3.1548,-.8428,-.6869;3.1125,.9327,.8677;5.3545,.2391,-.1296;-2.7129,2.5971,1.6544;-2.7023,2.5942,-.0999;-2.571,-1.0592,2.1762;-2.5072,.5278,2.9392;-4.024,-.0733,2.2935;-.7188,1.6231,.7335;-5.1082,1.7796,1.6268;-5.0869,1.8191,-.1376;-4.8934,3.2997,.7777;-5.046,-.6883,.3771;-3.8158,-1.9412,.3162;1.2126,1.4634,1.673;1.2835,-1.7668,-1.1533;5.6195,.437,-1.1688;5.7722,1.0376,.4753;5.8491,-.6893,.1582; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1162 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 877 ENuc 1933.3449391285 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.866e-06 Time for diagonalization 0.312 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.480 sec 17 17 17 8 8 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 1 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-4.9195,-1.6867,-1.7552;4.0121,-1.9012,-1.7557;3.8812,2.1527,1.8302;-2.8006,.2686,-1.5514;-.9081,-1.4567,.1198;-1.1512,.7155,.6444;-2.5966,.6407,.7989;-3.1212,2.0916,.7752;-2.9492,-.0397,2.1206;-3.1666,-.0573,-.4511;-4.6344,2.2415,.7611;-.4104,-.3557,.3418;-4.2357,-1.0948,-.2273;1.0661,-.1554,.2534;1.7371,.8123,.9867;1.7873,-1.0004,-.5806;3.8734,.1214,.0258;3.1548,-.8428,-.6869;3.1125,.9327,.8677;5.3545,.2391,-.1296;-2.7129,2.5971,1.6544;-2.7023,2.5942,-.0999;-2.571,-1.0592,2.1762;-2.5072,.5278,2.9392;-4.024,-.0733,2.2935;-.7188,1.6231,.7335;-5.1082,1.7796,1.6268;-5.0869,1.8191,-.1376;-4.8934,3.2997,.7777;-5.046,-.6883,.3771;-3.8158,-1.9412,.3162;1.2126,1.4634,1.673;1.2835,-1.7668,-1.1533;5.6195,.437,-1.1688;5.7722,1.0376,.4753;5.8491,-.6893,.1582; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-4.9195,-1.6867,-1.7552;4.0121,-1.9012,-1.7557;3.8812,2.1527,1.8302;-2.8006,.2686,-1.5514;-.9081,-1.4567,.1198;-1.1512,.7155,.6444;-2.5966,.6407,.7989;-3.1212,2.0916,.7752;-2.9492,-.0397,2.1206;-3.1666,-.0573,-.4511;-4.6344,2.2415,.7611;-.4104,-.3557,.3418;-4.2357,-1.0948,-.2273;1.0661,-.1554,.2534;1.7371,.8123,.9867;1.7873,-1.0004,-.5806;3.8734,.1214,.0258;3.1548,-.8428,-.6869;3.1125,.9327,.8677;5.3545,.2391,-.1296;-2.7129,2.5971,1.6544;-2.7023,2.5942,-.0999;-2.571,-1.0592,2.1762;-2.5072,.5278,2.9392;-4.024,-.0733,2.2935;-.7188,1.6231,.7335;-5.1082,1.7796,1.6268;-5.0869,1.8191,-.1376;-4.8934,3.2997,.7777;-5.046,-.6883,.3771;-3.8158,-1.9412,.3162;1.2126,1.4634,1.673;1.2835,-1.7668,-1.1533;5.6195,.437,-1.1688;5.7722,1.0376,.4753;5.8491,-.6893,.1582; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2038 GEPOL Volume 2435.5375 GEPOL Surface-area 1319.6561 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2129.08073203 1933.34493913 -4062.42567116 -6769.31360085 2706.88792969 -0.04450675 -4252.85642006 2123.77568802 2.00249793 87.000124799574 87.000124799574 174.000249599149 -136.104565271465 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4180 -2765.4112 -2765.0048 -523.5518 -522.8491 -393.4027 -282.9415 -282.6876 -281.7915 -281.7450 -281.4299 -281.3475 -280.8445 -280.5620 -280.3810 -280.3034 -279.7645 -279.5465 -279.3290 -279.2298 -260.6924 -260.6847 -260.2725 -199.5276 -199.5194 -199.2929 -199.2876 -199.2827 -199.2738 -199.1100 -198.8685 -198.8670 -32.4277 -31.9461 -28.9109 -28.3276 -27.2470 -26.6663 -26.1188 -25.3183 -24.6409 -23.3746 -23.2837 -22.6248 -22.2472 -21.3282 -20.1116 -19.8141 -19.6309 -18.7652 -17.9288 -17.3928 -16.8347 -16.6377 -16.2919 -15.8117 -15.6954 -15.3265 -15.1802 -15.0676 -14.8056 -14.7070 -14.5849 -14.3708 -13.6565 -13.6309 -13.5528 -13.3066 -13.2858 -13.1238 -13.0196 -12.9707 -12.8634 -12.6137 -12.5372 -11.8525 -11.6808 -11.5843 -11.5169 -11.1809 -11.0045 -10.8645 -10.3110 -10.2584 -9.8451 -9.3173 -9.2316 0.5068 1.1057 1.3797 2.5853 2.9338 3.2682 3.3202 3.6407 3.8018 3.9640 4.3979 4.4815 4.8000 4.9471 4.9951 5.2599 5.3253 5.3871 5.4621 5.7345 5.8475 5.8622 6.0629 6.2349 6.4125 6.5122 6.6679 6.7258 6.9382 7.1890 7.2698 7.4344 7.5860 7.6723 7.8626 7.9446 8.0789 8.2286 8.3561 8.6018 8.6490 8.7761 8.8438 9.0800 9.2091 9.3355 9.4813 9.5268 9.6049 9.7256 9.7898 10.0796 10.1803 10.3831 10.5885 10.7000 10.8331 11.0826 11.2648 11.2982 11.3959 11.6098 11.7119 11.9129 12.0047 12.0715 12.1390 12.1687 12.2917 12.3774 12.5221 12.5616 12.7957 12.8784 13.1192 13.2102 13.2545 13.3987 13.4286 13.5922 13.6773 13.8330 13.9331 13.9741 14.0557 14.1236 14.3656 14.5014 14.5604 14.5934 14.7352 14.9351 15.0341 15.1823 15.2355 15.3518 15.3807 15.4571 15.5162 15.6316 15.7016 15.7581 15.9629 16.1819 16.3151 16.6488 16.7558 16.8808 17.0290 17.1534 17.2002 17.3079 17.4181 17.7342 17.9716 18.0616 18.4053 18.6214 18.8783 18.9725 19.1940 19.4028 19.5314 19.7510 19.7986 20.1724 20.4393 20.5391 20.7230 21.0269 21.1405 21.2706 21.3624 21.4706 21.6254 21.7363 22.0153 22.1330 22.1947 22.3481 22.5242 22.7107 22.8880 23.0625 23.3032 23.3601 23.5739 23.6889 23.8166 24.0867 24.3471 24.4282 24.6198 24.8978 24.9828 25.2539 25.4696 25.9150 26.0490 26.2330 26.5413 26.6438 26.9140 27.1511 27.3155 27.4908 27.8407 27.9595 28.1255 28.3870 28.4530 28.6674 28.7715 28.9347 29.0854 29.3836 29.4667 29.6032 29.7097 29.9730 30.1062 30.3150 30.5298 30.7107 30.7706 30.9896 31.4061 31.5666 31.6609 31.8334 32.1278 32.1707 32.3478 32.4022 32.6329 32.8466 32.9941 33.1241 33.3251 33.6141 33.9350 34.2500 34.2632 34.4834 34.7335 34.8064 35.0720 35.2082 35.3291 35.4969 35.7510 35.9037 35.9928 36.5393 36.7875 37.0474 37.1469 37.5648 37.6427 37.7561 38.0196 38.2299 38.3217 38.6684 38.6890 38.9603 39.0724 39.1864 39.7000 39.7189 39.9207 40.0211 40.2299 40.3612 40.6290 40.7178 41.1697 41.3128 41.4563 41.8402 41.9986 42.1741 42.3138 42.4003 42.6119 42.7236 42.7821 42.9337 43.2007 43.2688 43.6726 43.8778 43.9902 44.1680 44.4211 44.5578 44.9623 45.0382 45.1593 45.2469 45.4227 45.5177 45.7228 45.9596 46.2842 46.5639 46.7030 46.8635 46.9142 46.9633 47.1892 47.6608 47.8898 48.1103 48.3921 48.6399 48.8748 49.4463 49.6799 49.9393 50.1024 50.3677 50.4417 50.6661 50.9053 51.1437 51.2102 51.5516 51.6272 51.7902 52.0224 52.1800 52.2660 52.3713 52.7509 52.9169 52.9589 53.0833 53.4228 53.7534 53.8037 54.1379 54.3292 54.4660 54.6138 54.9257 55.2802 55.5254 55.6729 56.0899 56.4236 56.5042 56.7669 57.1515 57.3501 57.5728 57.7063 57.8801 58.1228 58.3330 58.4871 58.7581 58.9341 59.3668 59.4141 59.5282 59.5791 59.7592 59.8286 59.8620 60.1448 60.3945 60.4773 60.9471 61.2846 61.5284 61.5603 61.7299 61.9589 62.2944 62.6833 63.0372 63.0793 63.1808 63.3729 63.5531 63.7578 64.0298 64.2477 64.3577 64.4251 64.6906 65.0021 65.2271 65.4418 65.5104 65.6155 66.0011 66.0811 66.3649 66.3953 66.6873 66.9159 67.1670 67.2746 67.6619 68.0723 68.4289 68.8154 70.1667 70.1888 70.7310 70.8547 71.2685 71.3985 72.0619 72.3029 72.4420 72.5822 72.8699 73.4711 73.6116 73.8823 74.1931 74.6267 74.8041 75.1221 75.4039 75.5942 75.7889 76.3259 76.3608 76.6495 76.9196 77.0551 77.4437 77.7175 78.0372 78.2150 78.5144 78.8199 78.9139 79.1474 79.2777 79.4010 79.8910 80.0097 80.1552 80.3498 80.4166 80.6519 80.8976 80.9919 81.1706 81.2725 81.6384 81.6769 81.8728 82.1465 82.3856 82.5737 82.7329 82.7821 82.9695 83.1648 83.1952 83.4926 83.6677 83.9086 83.9726 84.2756 84.5267 84.5932 84.8410 84.8819 85.0835 85.3568 85.4768 85.6327 85.9054 86.0580 86.1755 86.3776 86.5207 86.7804 87.0982 87.3066 87.4205 87.5585 87.7244 87.8879 88.1372 88.4585 88.7549 88.7896 88.9772 89.1730 89.4216 89.5039 89.8338 89.9196 90.0276 90.2385 90.4313 90.6200 90.9393 90.9790 91.0987 91.1636 91.5756 91.9171 92.0389 92.2452 92.2772 92.5634 92.7081 93.0207 93.3793 93.5786 93.7021 93.9663 94.1268 94.4501 94.5087 94.9047 95.2332 95.4322 95.5991 95.7865 95.9444 96.0821 96.2216 96.4382 96.5949 96.7421 97.0201 97.1490 97.5639 97.5950 97.6541 97.6728 98.0618 98.4318 98.6604 98.7564 98.8379 99.0239 99.2144 99.5252 99.6506 99.9148 100.0634 100.2345 100.4453 100.5492 100.6157 101.1788 101.4987 101.7446 101.8163 102.1459 102.1938 102.3369 102.4044 102.7987 103.1087 103.2494 103.4764 103.6318 103.7956 104.0381 104.1658 104.4700 105.0070 105.0778 105.1703 105.4993 105.8926 106.1125 106.1868 106.2595 106.6526 106.8900 107.0508 107.5775 108.1526 108.3111 108.4641 108.6631 108.9462 109.1066 109.3237 109.6101 109.7146 109.9828 110.3142 110.5403 110.6677 110.8083 110.9720 111.2031 111.3265 111.6653 112.1746 112.3991 112.5383 112.6727 112.7652 113.0425 113.5556 113.8222 114.0991 114.1729 114.4712 114.5684 114.7009 114.9202 115.2254 115.2847 115.7215 115.9970 116.1830 116.4258 116.4687 116.6491 116.8227 117.0321 117.1082 117.3572 117.7415 117.7605 117.8447 118.1108 118.4954 118.6473 118.7505 119.1136 119.2894 119.4306 119.7627 120.1126 120.1342 120.3592 120.6164 120.8799 121.0535 121.1232 121.6833 121.7990 121.9389 122.3964 122.7022 122.7940 123.1117 123.6294 123.9663 124.1656 124.2517 124.5802 125.1412 125.4597 126.0617 126.4255 126.5981 127.0540 127.5942 127.9214 128.1588 128.5875 128.8762 129.5412 130.0236 130.5114 130.6573 130.8003 131.2014 131.5328 131.7269 131.9325 132.3447 132.6667 132.7105 133.1321 133.5995 133.6480 133.8588 133.9707 134.5701 134.9323 135.0399 135.2727 135.7144 136.1611 136.4876 136.5205 136.8473 137.8472 138.2008 138.4645 138.5395 139.0099 139.4528 139.5827 139.8981 140.0920 140.3950 141.3255 142.0490 142.2589 142.6610 142.8484 143.3561 143.7881 144.2697 144.4288 144.8293 145.6153 145.8396 146.0724 146.4391 146.7677 147.0636 147.1742 147.6846 148.0526 148.6575 148.9623 149.1059 149.3350 149.4096 149.6569 149.8410 150.2587 150.3907 150.5238 150.9519 151.4684 151.6279 152.4335 152.8572 153.1676 153.4702 153.6323 154.0219 154.1646 154.3662 154.8242 155.2999 156.3074 156.5064 156.5921 156.7878 157.2454 157.7360 158.1301 158.6730 158.9867 159.5308 160.1450 160.3047 160.5003 160.8384 161.2487 162.0525 162.6133 166.1487 166.4608 168.0244 170.9507 172.2623 173.3925 177.1131 177.9623 178.8232 179.1124 181.4841 182.2819 183.0148 185.8018 189.3004 189.8251 191.6749 194.7952 196.1454 197.0665 200.2666 221.6911 221.8293 222.2802 222.8315 223.4974 223.6801 223.8249 224.1658 225.5922 226.1162 227.7123 227.7963 227.9779 229.0962 230.4268 294.9256 295.0411 296.1017 296.3324 298.1788 298.3759 311.4581 312.4413 313.1607 610.3740 624.3667 626.0028 628.9504 632.2365 633.0965 636.0446 636.3132 642.2870 643.9186 646.9514 647.5302 650.5381 652.5466 698.4898 713.1091 715.1658 904.4261 1200.6933 1201.7645 -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 Cl O O 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 -0.157456 -0.078995 -0.079163 -0.402782 -0.557621 -0.172965 0.266645 -0.120614 -0.341605 0.151910 -0.294398 0.488110 -0.073708 -0.024769 -0.183663 -0.157470 -0.007712 0.033627 0.079913 -0.220981 0.103675 0.098092 0.117792 0.107564 0.106472 0.174620 0.093626 0.086809 0.103981 0.155403 0.153258 0.120919 0.125487 0.109160 0.085955 0.110883 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 Cl O O 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 17.1575 17.0790 17.0792 8.4028 8.5576 7.1730 5.7334 6.1206 6.3416 5.8481 6.2944 5.5119 6.0737 6.0248 6.1837 6.1575 6.0077 5.9664 5.9201 6.2210 0.8963 0.9019 0.8822 0.8924 0.8935 0.8254 0.9064 0.9132 0.8960 0.8446 0.8467 0.8791 0.8745 0.8908 0.9140 0.8891 17.0000 17.0000 17.0000 8.0000 8.0000 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 -0.1575 -0.0790 -0.0792 -0.4028 -0.5576 -0.1730 0.2666 -0.1206 -0.3416 0.1519 -0.2944 0.4881 -0.0737 -0.0248 -0.1837 -0.1575 -0.0077 0.0336 0.0799 -0.2210 0.1037 0.0981 0.1178 0.1076 0.1065 0.1746 0.0936 0.0868 0.1040 0.1554 0.1533 0.1209 0.1255 0.1092 0.0860 0.1109 1.1236 1.2472 1.2432 2.0712 1.9409 3.2895 3.8053 3.8528 3.9565 3.9756 3.9635 4.0126 3.9768 3.7017 4.1048 4.0934 3.7128 3.9300 3.8541 3.9263 1.0049 1.0205 1.0098 1.0076 1.0032 1.0076 0.9981 1.0007 1.0035 1.0021 1.0083 1.0361 1.0429 0.9990 1.0237 0.9983 1.1236 1.2472 1.2432 2.0712 1.9409 3.2895 3.8053 3.8528 3.9565 3.9756 3.9635 4.0126 3.9768 3.7017 4.1048 4.0934 3.7128 3.9300 3.8541 3.9263 1.0049 1.0205 1.0098 1.0076 1.0032 1.0076 0.9981 1.0007 1.0035 1.0021 1.0083 1.0361 1.0429 0.9990 1.0237 0.9983 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0488 1.0828 1.0637 1.9819 1.7339 0.9110 1.3396 0.9566 0.9452 0.9492 0.8645 0.9243 0.9906 0.9842 0.9898 0.9865 0.9842 0.9720 0.9945 0.9845 0.9947 0.9089 0.9743 0.9689 1.4123 1.4007 1.4509 0.9616 1.4701 0.9485 1.3158 1.3003 0.9680 0.9786 0.9879 0.9785 0 12 1 17 2 18 3 9 4 11 5 6 5 11 5 25 6 7 6 8 6 9 7 10 7 20 7 21 8 22 8 23 8 24 9 12 10 26 10 27 10 28 11 13 12 29 12 30 13 14 13 15 14 18 14 31 15 17 15 32 16 17 16 18 16 19 19 33 19 34 19 35 -0.019154093 -2129.099886126184 -22.23478 22.14595 -0.08883 12.40480 -10.23456 2.17024 14.17679 -11.39298 2.78382 3.53093 8.97490