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 Cl Cl O 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 1 1 2 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 5 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33nClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:.696,-1.1308,-2.1281;5.224,-.7144,.691;-1.1224,1.275,1.0792;-2.8687,-.9113,.4365;-4.7677,-.6285,-.6517;-.7111,.2336,.2306;-1.4433,-1.0521,.622;.7806,.0231,.3294;1.5,-.6072,-.682;1.4856,.415,1.463;-3.7704,-.4368,1.3483;-3.5138,-.988,-.7482;-1.8723,2.3088,.4576;2.863,-.8394,-.5894;2.847,.195,1.5883;3.5241,-.4318,.556;-4.9378,-.2817,.6611;-1.0831,3.0551,-.5694;-1.4734,3.1873,-1.8311;-.9598,.4684,-.8118;-1.0939,-1.8928,.0228;-1.246,-1.2969,1.6655;.9665,.9081,2.2725;-3.513,-.2701,2.3804;-3.0227,-1.3297,-1.647;-2.798,1.9197,.0153;-2.1622,2.9783,1.2704;3.3939,-1.3274,-1.3945;3.3677,.5107,2.4813;-5.8881,.0561,1.043;-.1545,3.5102,-.2355;-.8962,3.7543,-2.5499;-2.3956,2.7424,-2.19; 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 1089 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 807 ENuc 1652.2355444858 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 7.564e-06 Time for diagonalization 0.225 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.378 sec 17 17 8 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 1 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33nClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:.696,-1.1308,-2.1281;5.224,-.7144,.691;-1.1224,1.275,1.0792;-2.8687,-.9113,.4365;-4.7677,-.6285,-.6517;-.7111,.2336,.2306;-1.4433,-1.0521,.622;.7806,.0231,.3294;1.5,-.6072,-.682;1.4856,.415,1.463;-3.7704,-.4368,1.3483;-3.5138,-.988,-.7482;-1.8723,2.3088,.4576;2.863,-.8394,-.5894;2.847,.195,1.5883;3.5241,-.4318,.556;-4.9378,-.2817,.6611;-1.0831,3.0551,-.5694;-1.4734,3.1873,-1.8311;-.9599,.4684,-.8118;-1.0939,-1.8928,.0228;-1.246,-1.2969,1.6655;.9665,.9081,2.2725;-3.513,-.2701,2.3804;-3.0227,-1.3297,-1.647;-2.798,1.9197,.0153;-2.1622,2.9783,1.2704;3.3939,-1.3274,-1.3945;3.3677,.5107,2.4813;-5.8881,.0561,1.043;-.1545,3.5102,-.2355;-.8962,3.7543,-2.5499;-2.3956,2.7424,-2.19; 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" 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33nClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:.696,-1.1308,-2.1281;5.224,-.7144,.691;-1.1224,1.275,1.0792;-2.8687,-.9113,.4365;-4.7677,-.6285,-.6517;-.7111,.2336,.2306;-1.4433,-1.0521,.622;.7806,.0231,.3294;1.5,-.6072,-.682;1.4856,.415,1.463;-3.7704,-.4368,1.3483;-3.5138,-.988,-.7482;-1.8723,2.3088,.4576;2.863,-.8394,-.5894;2.847,.195,1.5883;3.5241,-.4318,.556;-4.9378,-.2817,.6611;-1.0831,3.0551,-.5694;-1.4734,3.1873,-1.8311;-.9598,.4684,-.8118;-1.0939,-1.8928,.0228;-1.246,-1.2969,1.6655;.9665,.9081,2.2725;-3.513,-.2701,2.3804;-3.0227,-1.3297,-1.647;-2.798,1.9197,.0153;-2.1622,2.9783,1.2704;3.3939,-1.3274,-1.3945;3.3677,.5107,2.4813;-5.8881,.0561,1.043;-.1545,3.5102,-.2355;-.8962,3.7543,-2.5499;-2.3956,2.7424,-2.19; 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 1355 GEPOL Volume 2281.7084 GEPOL Surface-area 1116.0530 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -1647.09570963 1652.23554449 -3299.33125412 -5540.61268323 2241.28142911 -0.02446484 -3289.68802191 1642.59231228 2.00274164 77.000175417428 77.000175417428 154.000350834857 -113.417534273192 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5696 -2765.4528 -523.8253 -394.0928 -392.0631 -281.8278 -281.7220 -281.5682 -280.9708 -280.9701 -280.8731 -280.5090 -280.3391 -280.2318 -280.1564 -280.1392 -279.8760 -279.7138 -279.5185 -260.8703 -260.7536 -199.7042 -199.5887 -199.4751 -199.4676 -199.3582 -199.3499 -31.9734 -31.2111 -28.2678 -27.5457 -27.2775 -25.9832 -25.0142 -24.3603 -23.7390 -23.5259 -22.8625 -21.8216 -20.7178 -19.9216 -19.3211 -19.1107 -18.6071 -18.2687 -17.6620 -17.1534 -17.0031 -16.1516 -15.9981 -15.6862 -15.2987 -14.8188 -14.7579 -14.7173 -14.6352 -14.4356 -14.1536 -14.1345 -13.8455 -13.4826 -13.2940 -12.9855 -12.7726 -12.5495 -12.3893 -11.6308 -11.6135 -11.4352 -11.2091 -10.4828 -10.3868 -10.0294 -9.8140 -9.5512 -9.0967 -8.7702 1.1187 1.1722 2.0847 2.5008 2.5931 3.4461 3.6157 3.8227 4.0323 4.0745 4.1971 4.5959 4.6774 4.7842 4.9114 5.0220 5.1270 5.2539 5.4792 5.5969 5.6263 5.8055 5.8679 6.0684 6.3297 6.3872 6.6150 6.7195 7.0403 7.0955 7.5235 7.8340 7.9324 8.1231 8.1683 8.2464 8.4012 8.5833 8.6063 8.7248 8.9123 9.0396 9.1014 9.1953 9.4408 9.5162 9.5510 9.9071 10.0687 10.2335 10.3271 10.4378 10.5283 10.5795 10.9726 11.0235 11.0986 11.2547 11.3761 11.5546 11.7310 11.7631 11.8781 12.0130 12.0936 12.1934 12.2402 12.4655 12.5246 12.5757 12.8210 12.9751 13.0425 13.2973 13.4039 13.4556 13.5755 13.7378 13.8780 13.9579 14.2662 14.3042 14.3891 14.5703 14.6710 14.7411 14.9459 15.0036 15.0707 15.3619 15.5323 15.6354 15.8078 15.9529 16.1946 16.2702 16.4235 16.5383 16.7114 16.9067 16.9862 17.0590 17.1857 17.4770 17.6111 17.7367 17.8115 17.9858 18.3654 18.5254 18.6625 18.8011 18.9692 19.0972 19.4281 19.5944 19.7016 19.9574 20.0318 20.2917 20.3516 20.6979 20.7541 21.0363 21.2393 21.5600 21.6185 21.7272 21.8423 21.8851 22.0250 22.1850 22.4339 22.5024 22.8913 23.1865 23.3060 23.4533 23.6258 23.7549 23.9328 24.1619 24.4379 24.6270 24.8384 25.2438 25.3765 25.6720 25.9112 26.0095 26.2848 26.6582 26.8695 27.1801 27.2741 27.3615 27.7154 28.0068 28.1453 28.3073 28.6688 28.7974 28.9342 29.1567 29.4510 29.6227 29.6758 29.8894 30.1625 30.2954 30.4841 30.5730 30.7338 30.9377 30.9915 31.4782 31.6204 31.6987 31.9428 31.9760 32.2471 32.4904 32.9151 33.0995 33.2840 33.3879 33.5509 33.9005 34.0783 34.3381 34.4618 34.8045 35.0335 35.0952 35.3178 35.6215 35.7607 35.9177 36.2961 36.4756 36.6494 36.9420 37.1952 37.3129 37.4843 37.6531 37.8195 37.9475 38.1117 38.3597 38.4938 38.7527 39.0170 39.2232 39.4133 39.4733 39.6360 39.8387 40.0464 40.2787 40.4017 40.5711 40.8872 41.2293 41.4119 41.5652 41.8655 42.0682 42.4249 42.6039 42.7744 42.9151 43.2679 43.3645 43.4366 43.5862 43.6866 44.0098 44.0777 44.2551 44.4696 44.6770 44.7509 45.1062 45.2970 45.4277 45.7332 45.7944 46.0373 46.1680 46.5240 46.7037 47.0033 47.2027 47.2659 47.5604 47.6871 48.0571 48.1991 48.4466 48.5200 48.7177 49.1231 49.2402 49.5561 49.6536 50.0752 50.2934 50.5000 50.6770 51.0967 51.3666 51.5537 51.8490 51.9086 52.1250 52.2992 52.5691 52.7680 52.8766 52.9552 53.1439 53.2628 53.8040 54.0186 54.8439 54.9346 55.0868 55.3871 55.6193 55.7275 56.1765 56.5061 56.9444 57.0598 57.3973 57.4644 57.7799 57.9641 58.2998 58.4376 58.6388 58.9292 59.1508 59.3784 59.4194 59.6749 59.8023 60.1088 60.6403 61.0334 61.2482 61.2729 61.8180 62.0664 62.3506 62.7012 62.9459 63.1511 63.5509 63.7126 63.9566 64.1744 64.4807 64.5500 64.6689 65.0357 65.3288 65.3623 65.5725 65.6669 65.9902 66.3195 66.3666 66.8985 67.1074 67.6933 67.8882 68.1169 68.4404 68.5832 68.8581 69.1584 69.4522 70.1161 70.9212 71.2495 71.5112 71.6861 72.3047 73.2986 73.6598 73.7531 74.0129 74.3042 74.5602 75.0424 75.4898 75.5436 75.7601 76.0218 76.0388 76.3950 76.6428 77.0012 77.0727 77.4733 77.6770 78.3239 78.5013 78.5722 78.6962 79.0522 79.5201 79.6333 79.8052 79.9507 80.0281 80.0498 80.1169 80.4293 80.6495 80.7512 80.9039 81.2853 81.5034 81.6371 81.8809 82.0601 82.2610 82.3888 82.5054 82.7237 82.9480 83.0793 83.2218 83.4355 83.5753 83.8022 83.9722 84.1643 84.3397 84.5461 84.7878 84.8062 84.9653 85.3152 85.4827 85.6560 85.7394 86.2549 86.3377 86.6784 86.7190 87.0112 87.3046 87.6622 87.7087 87.8622 88.2027 88.3104 88.4466 88.7337 88.9592 89.0725 89.2830 89.5712 89.6575 89.6743 89.9352 90.0793 90.1343 90.4442 90.5334 90.7989 91.0288 91.2042 91.4286 91.7312 91.9840 92.0697 92.1723 92.4525 92.4971 92.6802 92.8422 92.9784 93.1899 93.5361 93.8715 94.0234 94.1180 94.3239 94.7300 94.8493 95.0160 95.2314 95.5095 95.6929 95.8009 96.2323 96.5805 96.6014 96.8732 97.0651 97.2386 97.5391 97.6681 97.9953 98.1254 98.3295 98.6742 98.7490 99.0095 99.3107 99.4704 99.6721 99.9531 100.0102 100.2293 100.7802 100.9149 101.1951 101.4743 101.8801 102.1956 102.3437 102.5444 102.8456 102.8879 103.2015 103.5327 103.5758 103.6954 104.1024 104.1714 104.4750 104.6779 105.1027 105.2500 105.5517 105.6753 105.8624 105.9564 106.1447 106.3509 106.6332 106.8439 107.0938 107.1999 107.4455 107.7258 107.9165 108.0939 108.3807 108.6919 108.7962 109.0800 109.2042 109.5013 109.6710 109.9677 110.2151 110.4352 110.4879 110.8530 111.0918 111.2213 111.3456 111.6239 111.9400 111.9644 112.1528 112.5154 112.8326 113.0452 113.6333 113.8973 114.1822 114.4264 114.5763 114.7868 115.1020 115.2251 115.4339 115.7377 116.0982 116.2435 116.4415 116.6923 116.8973 117.0933 117.4982 117.7369 117.9171 118.2209 118.2673 118.5051 119.1277 119.4195 119.5315 119.8379 119.9836 120.4029 120.6713 121.0168 121.1543 121.4852 121.8821 122.0739 122.1605 122.3289 122.7445 123.3673 123.4364 123.8033 124.2695 124.5536 124.8218 124.9803 125.4313 125.9543 126.6698 126.7759 127.0777 127.2578 127.8007 128.6134 128.9432 129.0981 129.7713 129.9704 130.2604 130.6200 130.9073 131.4295 131.7268 131.8999 132.2101 132.4313 132.5297 133.0722 133.2661 133.5349 133.7933 134.1059 134.4907 134.8413 135.1492 135.4662 135.5781 135.9762 136.1510 136.3809 136.8303 137.0702 137.6357 138.1766 138.6262 138.8226 138.9321 139.5603 139.9014 140.0835 140.8881 140.9879 141.4611 142.6450 142.6726 143.0657 143.1785 143.7168 143.8227 144.4152 144.7006 144.7204 145.1914 145.5553 146.2616 146.4713 146.7161 146.8368 147.4944 147.6468 148.2204 148.6581 149.1265 149.4982 149.9092 150.1837 150.6948 151.0041 151.3626 151.6388 152.0584 152.2756 152.5868 153.1498 153.7035 153.9141 154.2912 154.6956 155.2640 155.3783 155.9120 156.3639 156.6617 157.0432 157.2030 158.0192 158.8516 159.4529 159.6210 160.7285 162.1157 162.3801 163.1192 164.5643 164.8102 166.0283 167.4462 168.0894 169.2649 171.4381 173.7452 174.6746 175.8573 176.2385 178.5326 185.9180 188.6614 190.7054 197.3765 202.2995 206.9711 221.4218 222.7037 222.8318 223.2811 223.7643 224.3441 227.1850 227.7984 229.0313 230.2248 294.6882 295.2587 297.2501 299.5827 312.2770 313.0908 611.0176 622.6520 627.3702 630.7615 631.7225 633.8636 635.1000 636.6364 638.2570 643.2773 645.3076 646.1080 647.3175 651.8638 712.5649 715.6879 883.4226 905.4927 1213.9921 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 Cl Cl O 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 -0.083203 -0.086949 -0.393247 -0.032966 -0.396736 0.215277 -0.120369 0.063558 -0.034502 -0.182053 -0.148157 0.036155 0.095683 -0.126360 -0.157314 0.093208 -0.147449 -0.205682 -0.244417 0.094510 0.140968 0.133837 0.143448 0.176869 0.158699 0.076284 0.106870 0.126157 0.148577 0.163880 0.135438 0.135392 0.114595 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 Cl Cl O 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 17.0832 17.0869 8.3932 7.0330 7.3967 5.7847 6.1204 5.9364 6.0345 6.1821 6.1482 5.9638 5.9043 6.1264 6.1573 5.9068 6.1474 6.2057 6.2444 0.9055 0.8590 0.8662 0.8566 0.8231 0.8413 0.9237 0.8931 0.8738 0.8514 0.8361 0.8646 0.8646 0.8854 17.0000 17.0000 8.0000 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 -0.0832 -0.0869 -0.3932 -0.0330 -0.3967 0.2153 -0.1204 0.0636 -0.0345 -0.1821 -0.1482 0.0362 0.0957 -0.1264 -0.1573 0.0932 -0.1474 -0.2057 -0.2444 0.0945 0.1410 0.1338 0.1434 0.1769 0.1587 0.0763 0.1069 0.1262 0.1486 0.1639 0.1354 0.1354 0.1146 1.2461 1.2167 1.9153 3.2815 3.0991 3.7365 3.8149 3.5159 4.0129 3.9905 3.9076 4.0248 3.8931 4.0419 4.0160 3.8596 4.0272 3.8136 3.9258 1.0162 1.0131 1.0079 1.0269 0.9957 1.0040 0.9943 0.9923 1.0193 1.0040 1.0032 1.0051 1.0022 1.0093 1.2461 1.2167 1.9153 3.2815 3.0991 3.7365 3.8149 3.5159 4.0129 3.9905 3.9076 4.0248 3.8931 4.0419 4.0160 3.8596 4.0272 3.8136 3.9258 1.0162 1.0131 1.0079 1.0269 0.9957 1.0040 0.9943 0.9923 1.0193 1.0040 1.0032 1.0051 1.0022 1.0093 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0893 1.0091 0.8827 0.9156 0.8444 1.1510 1.2492 1.6770 1.3633 0.8821 0.8933 1.0167 1.0078 0.9920 1.3183 1.3295 1.4324 1.4732 0.9734 1.6526 0.9708 0.9632 0.9459 0.9956 0.9730 1.3858 0.9642 1.3713 0.9794 0.9729 1.8849 0.9769 0.9891 1.0005 0 8 1 15 2 5 2 12 3 6 3 10 3 11 4 11 4 16 5 6 5 7 5 19 6 20 6 21 7 8 7 9 8 13 9 14 9 22 10 16 10 23 11 24 12 17 12 25 12 26 13 15 13 27 14 15 14 28 16 29 17 18 17 30 18 31 18 32 -0.017864207 -1647.113573840195 -23.34701 24.62898 1.28197 12.49651 -12.15198 0.34453 4.13263 -3.14770 0.98493 1.65294 4.20145