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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 321.0487999999998 AuxInfo=1/0/N:21,11,17,20,15,16,19,18,14,10,12,13,9,2,1,8,5,6,7,4,3/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:32nClClOOO1O1O1NCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3;s5s8s9;s9;s4s6s9;s3s7s8;s8;s14;s14;s4;s1s16;s2s15;s18s19;s17;s11;s11;s11;s15;s16;s17;s17;s20;s21;s21;s21;/rC:4.2,2.3412,1.0288;3.4738,-2.3169,-1.5316;-2.3394,-.4773,1.5329;-3.1871,-.7289,-.914;-.9842,2.1128,-.3575;-4.3334,1.1916,-.7809;-.5775,-1.7868,1.9391;-.3914,.1528,.7019;-2.6119,.7291,.8303;-1.2467,1.1414,.2924;-3.2038,1.7693,1.7532;-3.5035,.4243,-.3785;-1.0548,-.8142,1.4424;.9895,.0981,.4018;1.478,-.9688,-.3357;1.811,1.125,.8365;-3.8709,-1.1274,-2.1236;3.1556,1.0686,.5113;2.8319,-.9971,-.6229;3.6867,.013,-.2116;-3.3197,-2.4645,-2.5408;-2.5353,1.9477,2.5947;-3.3455,2.7093,1.2245;-4.1682,1.4376,2.1357;.8163,-1.751,-.6827;1.4118,1.9411,1.4231;-4.9427,-1.1839,-1.9265;-3.7014,-.3715,-2.8925;4.7407,-.0215,-.45;-2.2496,-2.4147,-2.7436;-3.4988,-3.2301,-1.7859;-3.8175,-2.7786,-3.4584; 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 1154 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 827 ENuc 1966.6163587666 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 8.018e-06 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.418 sec 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 321.0487999999998 AuxInfo=1/0/N:21,11,17,20,15,16,19,18,14,10,12,13,9,2,1,8,5,6,7,4,3/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:32nClClOOO1O1O1NCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3;s5s8s9;s9;s4s6s9;s3s7s8;s8;s14;s14;s4;s1s16;s2s15;s18s19;s17;s11;s11;s11;s15;s16;s17;s17;s20;s21;s21;s21;/rC:4.2,2.3412,1.0288;3.4738,-2.3169,-1.5316;-2.3394,-.4773,1.5329;-3.1871,-.7289,-.914;-.9842,2.1128,-.3575;-4.3334,1.1916,-.7809;-.5775,-1.7868,1.9391;-.3914,.1528,.7019;-2.6119,.7291,.8303;-1.2467,1.1414,.2924;-3.2038,1.7693,1.7532;-3.5035,.4243,-.3785;-1.0548,-.8142,1.4424;.9895,.0981,.4018;1.478,-.9688,-.3357;1.811,1.125,.8365;-3.8709,-1.1274,-2.1236;3.1556,1.0686,.5113;2.8319,-.9971,-.6229;3.6867,.013,-.2116;-3.3197,-2.4645,-2.5408;-2.5353,1.9477,2.5947;-3.3456,2.7093,1.2245;-4.1682,1.4376,2.1357;.8163,-1.751,-.6827;1.4118,1.9411,1.4231;-4.9427,-1.1839,-1.9265;-3.7014,-.3715,-2.8925;4.7407,-.0215,-.45;-2.2495,-2.4147,-2.7436;-3.4988,-3.2301,-1.7859;-3.8175,-2.7786,-3.4584; 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 "1-OCTANOL" 321.0487999999998 AuxInfo=1/0/N:21,11,17,20,15,16,19,18,14,10,12,13,9,2,1,8,5,6,7,4,3/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:32nClClOOO1O1O1NCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3;s5s8s9;s9;s4s6s9;s3s7s8;s8;s14;s14;s4;s1s16;s2s15;s18s19;s17;s11;s11;s11;s15;s16;s17;s17;s20;s21;s21;s21;/rC:4.2,2.3412,1.0288;3.4738,-2.3169,-1.5316;-2.3394,-.4773,1.5329;-3.1871,-.7289,-.914;-.9842,2.1128,-.3575;-4.3334,1.1916,-.7809;-.5775,-1.7868,1.9391;-.3914,.1528,.7019;-2.6119,.7291,.8303;-1.2467,1.1414,.2924;-3.2038,1.7693,1.7532;-3.5035,.4243,-.3785;-1.0548,-.8142,1.4424;.9895,.0981,.4018;1.478,-.9688,-.3357;1.811,1.125,.8365;-3.8709,-1.1274,-2.1236;3.1556,1.0686,.5113;2.8319,-.9971,-.6229;3.6867,.013,-.2116;-3.3197,-2.4645,-2.5408;-2.5353,1.9477,2.5947;-3.3455,2.7093,1.2245;-4.1682,1.4376,2.1357;.8163,-1.751,-.6827;1.4118,1.9411,1.4231;-4.9427,-1.1839,-1.9265;-3.7014,-.3715,-2.8925;4.7407,-.0215,-.45;-2.2496,-2.4147,-2.7436;-3.4988,-3.2301,-1.7859;-3.8175,-2.7786,-3.4584; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 1874 GEPOL Volume 2199.8160 GEPOL Surface-area 1240.9622 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1853.47489407 1966.61635877 -3820.09125284 -6453.15720433 2633.06595149 -0.03116647 -3701.92311285 1848.44821878 2.00271940 84.999942442989 84.999942442989 169.999884885978 -128.629932408495 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5494 -2765.5478 -525.5574 -525.1625 -523.8650 -523.6588 -523.6306 -394.8476 -284.8054 -283.9107 -283.8136 -282.7547 -282.0139 -282.0125 -281.8227 -281.2911 -280.5581 -280.5435 -280.5418 -279.8434 -279.3727 -260.8207 -260.8191 -199.6582 -199.6565 -199.4199 -199.4184 -199.4108 -199.4092 -35.1881 -34.1141 -32.9663 -32.2975 -31.6812 -30.3092 -28.3765 -27.3979 -26.1781 -25.7464 -24.4649 -24.2689 -23.6336 -22.2686 -21.8098 -21.3860 -20.4878 -19.8153 -19.6697 -18.9087 -18.4016 -17.7716 -17.3700 -16.9715 -16.7140 -16.5662 -16.2142 -16.0625 -15.8063 -15.3445 -15.0726 -14.9544 -14.8308 -14.6377 -14.5382 -14.2704 -14.1896 -13.6090 -13.5670 -13.4131 -13.2915 -13.1521 -13.0181 -12.5942 -12.4678 -12.2414 -12.0646 -11.8085 -11.6403 -11.4414 -11.3652 -11.0907 -10.9850 -10.5321 -9.6782 -9.4027 0.7098 0.9542 1.0824 1.8960 2.3796 3.0880 3.2769 3.7089 3.8609 4.0360 4.4996 4.5403 4.7475 4.8513 5.1232 5.1870 5.2463 5.4372 5.5299 5.6264 5.7431 5.8249 5.9956 6.2199 6.3684 6.6956 6.8544 7.1203 7.1839 7.2538 7.5002 7.6595 7.7812 7.9927 8.0782 8.2661 8.5375 8.6316 8.6452 8.7331 8.8578 9.0872 9.2046 9.2916 9.3973 9.4965 9.5895 9.7387 9.8425 10.0437 10.1394 10.3532 10.5866 10.8727 10.9389 11.1089 11.1961 11.2307 11.2705 11.4977 11.7181 11.7738 11.9635 11.9964 12.1053 12.1367 12.2637 12.4736 12.7769 12.8339 12.9080 13.1724 13.3611 13.3844 13.4439 13.5670 13.6934 13.7249 13.8129 14.0458 14.2439 14.4045 14.4795 14.5087 14.6206 14.6936 14.7861 14.9052 15.0220 15.1737 15.2222 15.3965 15.7364 15.9760 16.1153 16.2446 16.2984 16.6691 16.7401 16.8728 16.9691 17.0913 17.2978 17.4950 17.5267 17.9113 18.0807 18.2265 18.3731 18.5426 18.5723 18.7318 18.9627 19.1518 19.3155 19.7051 19.8997 20.1257 20.3255 20.7283 20.9081 21.0372 21.0992 21.2651 21.4619 21.6892 21.7005 21.8324 21.9814 22.3407 22.4698 22.6509 22.7799 23.0209 23.3473 23.4980 23.5990 23.7706 23.9355 24.0677 24.3272 24.5375 24.7040 24.8394 24.9361 25.2027 25.5976 25.8484 26.1277 26.2751 26.4012 26.4925 27.0755 27.1609 27.3022 27.5762 27.6171 27.9965 28.1101 28.1628 28.2472 28.5637 28.6633 28.7745 29.0683 29.2654 29.3673 29.5591 29.6876 29.8977 30.0482 30.1853 30.4480 30.5173 30.8711 30.9938 31.1748 31.3370 31.7378 31.8156 31.8880 32.1407 32.5547 32.7071 32.8590 32.9647 33.4208 33.4818 33.6915 34.0745 34.3124 34.4709 34.7992 35.0031 35.4339 35.8342 35.9540 36.0265 36.0904 36.5294 36.7677 37.0016 37.3670 37.6311 37.7557 37.9985 38.0807 38.2258 38.3206 38.8227 39.0490 39.2433 39.4932 39.7361 39.9371 40.0175 40.4381 40.7249 40.8132 41.1456 41.4433 41.5624 41.6326 41.9166 42.0311 42.2454 42.3353 42.4505 42.7054 42.7249 42.9914 43.2368 43.4589 43.6349 43.8087 43.9758 44.2561 44.3922 44.6733 45.3259 45.5081 45.6527 45.9731 46.0131 46.1814 46.4619 46.4924 46.6229 46.9599 47.0325 47.3975 47.6315 47.6934 47.8882 48.2405 48.3982 49.0519 49.2292 49.3564 49.5497 49.8591 50.0362 50.2543 50.5001 50.6575 50.9069 51.2452 51.2697 51.7961 51.9235 51.9408 52.1834 52.4734 52.7438 52.7962 53.2734 53.3757 53.7727 54.0232 54.4293 54.4919 54.9302 55.1276 55.5992 55.9654 56.3480 56.5091 56.5432 56.8014 57.3311 57.5926 57.7712 58.2191 58.3868 58.4738 58.6906 58.8997 59.2028 59.2581 59.3177 59.3869 59.5429 59.7683 59.8434 59.9984 60.3849 60.5173 60.9616 61.2761 61.4293 61.5349 61.8395 62.0270 62.2572 62.5144 62.6466 62.8762 62.9633 63.5069 63.5827 63.6672 64.1013 64.2950 64.3780 64.6511 64.7316 65.0543 65.1643 65.2398 65.5816 65.8041 65.9849 66.2143 66.7332 66.8633 66.9596 67.0791 67.4684 68.0682 68.3422 69.2237 69.6764 69.9395 70.2209 70.5796 70.7735 71.6434 71.7901 71.9455 72.0831 72.6150 73.2297 73.3708 73.5485 73.9025 74.2367 74.4071 74.5782 74.7305 75.5126 75.7210 76.4845 76.5948 77.3084 77.4954 77.7408 77.8114 78.0553 78.6760 78.9381 79.1751 79.1764 79.2984 79.4267 79.6345 79.8603 80.0166 80.3361 80.4481 80.6398 80.7555 80.9426 81.0331 81.3076 81.5596 81.6699 81.8055 81.8452 82.1299 82.5033 82.6939 82.7974 82.9059 83.1812 83.4768 83.5358 83.6434 83.7518 83.9312 84.0032 84.1807 84.4770 84.6582 84.9845 85.2460 85.3386 85.4276 85.5258 86.1390 86.4080 86.6797 87.0087 87.1753 87.3421 87.4201 87.5485 87.6778 87.8466 88.1109 88.2860 88.4317 88.6740 88.8656 89.1045 89.2177 89.3617 89.4183 89.4480 89.6591 89.7335 90.1524 90.2468 90.6513 90.8788 91.0186 91.2392 91.2807 91.7486 92.2176 92.5726 92.6254 92.8045 93.2265 93.3348 93.5565 93.6355 93.7312 94.0853 94.3262 94.4686 94.6650 94.7402 94.9066 95.1288 95.4450 95.5099 95.6988 95.8932 96.0611 96.4087 96.6489 96.8120 97.0075 97.1741 97.6258 97.8955 98.0965 98.3273 98.3850 98.4997 98.6859 99.0467 99.1290 99.2803 99.4300 99.6504 99.8772 99.9799 100.7583 101.0444 101.1006 101.3017 101.8194 101.9681 102.0727 102.2224 102.5539 102.7308 103.1407 103.4874 103.8464 103.9485 104.6801 104.8471 105.1958 105.4427 105.5266 105.9138 106.0290 106.4345 106.5483 106.7440 106.9708 107.3482 107.5943 108.0191 108.4376 108.7248 108.8063 109.0977 109.6283 109.6539 109.9453 110.1806 110.6584 110.9045 111.0446 111.2768 111.5343 111.6561 112.1204 112.1609 112.4296 112.5694 112.8624 113.1663 113.2720 113.5252 113.8393 113.9361 114.2231 114.6089 114.7325 115.1972 115.4011 115.6993 115.9254 116.0599 116.3282 116.4713 116.9105 117.2971 117.3903 117.5215 117.8852 118.2047 118.4576 119.0149 119.2362 119.3729 119.5547 119.7514 120.3467 120.6582 120.8479 121.1638 121.3375 121.5744 121.7481 121.7998 122.4377 122.6906 123.0523 123.2910 123.4566 124.8352 125.1212 125.5953 126.1461 126.5247 126.8572 127.3233 127.4251 128.2777 129.4246 129.9241 130.1521 130.6230 131.1964 131.4027 131.7343 131.7741 132.3864 132.7178 133.6073 133.7184 133.8502 134.1895 134.2494 134.4378 134.4842 134.5930 135.2718 135.5008 135.8220 136.7193 136.8516 137.3364 137.6447 138.0982 138.9915 139.6632 140.2401 140.7999 141.4198 141.9948 142.9268 143.4680 143.6829 143.8834 144.0841 144.1241 144.2843 144.4084 144.7809 144.9689 145.2788 145.5556 145.9237 146.3173 146.4362 147.4475 147.8163 147.8775 148.1253 148.2437 148.4918 148.6091 149.0582 149.2054 149.3427 149.9192 150.2660 150.8352 151.8896 152.2268 152.3907 152.4620 152.7496 153.4758 153.6059 153.9619 154.3852 154.9518 155.2354 155.4910 156.0083 156.3310 156.7804 157.2227 157.3873 157.6987 157.8718 158.4655 159.2926 161.3996 161.7539 162.0619 162.2044 162.2856 164.0433 164.6313 166.3931 167.2229 168.1721 168.6888 170.5631 171.1944 171.7633 172.7979 173.3519 174.4764 175.5771 176.0601 176.3602 176.4114 176.8944 178.0945 178.9696 179.4844 180.1290 180.5534 181.4008 185.0820 185.9550 186.0794 187.0241 187.5776 187.8981 188.5834 189.7155 191.7571 192.6609 193.1345 193.3173 194.8632 195.3781 195.8833 196.5312 198.3943 200.0076 202.6291 205.7043 206.4450 208.0860 221.3171 221.4909 222.7035 223.0255 223.2459 223.3494 227.3489 227.3676 228.8088 229.9931 294.6656 294.7603 297.0029 297.4480 311.9245 312.8182 613.9157 622.2720 622.3914 630.7555 634.1574 635.9283 637.0440 639.5752 643.8632 646.4555 648.4444 649.1061 649.4784 712.8699 714.3212 906.1563 1198.3146 1198.6398 1200.3984 1210.0502 1212.7722 -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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.067176 -0.067537 -0.276228 -0.265579 -0.386856 -0.410341 -0.385922 -0.057975 0.355117 0.230536 -0.276318 0.342345 0.414271 0.113807 -0.204723 -0.213314 0.021966 0.125927 0.122202 -0.128562 -0.251799 0.122101 0.109334 0.125201 0.147195 0.147795 0.105901 0.105577 0.129751 0.089056 0.091243 0.093004 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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 17.0672 17.0675 8.2762 8.2656 8.3869 8.4103 8.3859 7.0580 5.6449 5.7695 6.2763 5.6577 5.5857 5.8862 6.2047 6.2133 5.9780 5.8741 5.8778 6.1286 6.2518 0.8779 0.8907 0.8748 0.8528 0.8522 0.8941 0.8944 0.8702 0.9109 0.9088 0.9070 17.0000 17.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0672 -0.0675 -0.2762 -0.2656 -0.3869 -0.4103 -0.3859 -0.0580 0.3551 0.2305 -0.2763 0.3423 0.4143 0.1138 -0.2047 -0.2133 0.0220 0.1259 0.1222 -0.1286 -0.2518 0.1221 0.1093 0.1252 0.1472 0.1478 0.1059 0.1056 0.1298 0.0891 0.0912 0.0930 1.2350 1.2349 2.1634 2.2007 2.1416 2.1071 2.1315 3.1279 3.7441 4.2763 3.9583 4.2581 4.4103 3.7156 4.1130 4.1178 3.8478 3.9079 3.9102 4.0336 3.9747 1.0027 1.0163 1.0027 1.0197 1.0178 0.9940 0.9948 1.0161 1.0022 1.0026 1.0069 1.2350 1.2349 2.1634 2.2007 2.1416 2.1071 2.1315 3.1279 3.7441 4.2763 3.9583 4.2581 4.4103 3.7156 4.1130 4.1178 3.8478 3.9079 3.9102 4.0336 3.9747 1.0027 1.0163 1.0027 1.0197 1.0178 0.9940 0.9948 1.0161 1.0022 1.0026 1.0069 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0280 1.0251 0.8735 1.1963 1.2471 0.8468 2.0407 1.9577 2.0499 1.1408 1.0588 0.8755 0.9338 0.9533 0.9208 0.9776 0.9703 0.9888 1.4027 1.4098 1.4299 0.9537 1.4247 0.9525 0.9825 0.9801 0.9802 1.3848 1.3794 0.9671 0.9893 0.9889 0.9861 0 17 1 18 2 8 2 12 3 11 3 16 4 9 5 11 6 12 7 9 7 12 7 13 8 9 8 10 8 11 10 21 10 22 10 23 13 14 13 15 14 18 14 24 15 17 15 25 16 20 16 26 16 27 17 19 18 19 19 28 20 29 20 30 20 31 -0.016292360 -1853.491186431670 -30.53843 30.05295 -0.48548 -3.61069 3.28799 -0.32271 -5.60393 5.20237 -0.40156 0.70787 1.79925