Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.5924,-2.313,1.462;-2.6377,3.1744,-.9965;-1.11,4.5138,-.1848;-3.678,-.8737,.7983;-3.5967,-2.9209,-.0799;-.8706,.9219,-.5419;2.3029,-1.0876,1.3131;.2203,.5224,-1.4032;-1.8083,.0267,-.2127;-.7689,2.2208,.0888;-2.923,.3227,.7476;1.3258,-.2111,-.6891;-1.943,-1.2599,-.6313;-1.2953,3.3176,-.8066;-3.1035,-1.8153,-.0017;2.4256,-.665,-1.4123;1.3211,-.452,.6746;3.452,-1.322,-.7648;3.3222,-1.4997,.6045;.6309,1.4161,-1.8761;-.1668,-.0903,-2.2197;-1.295,2.2403,1.0442;.2807,2.4276,.3072;-2.5495,.5601,1.747;-3.5569,1.1446,.4113;-1.3142,-1.8156,-1.308;-.8164,3.3539,-1.7862;2.4813,-.5033,-2.482;.4994,-.1279,1.3015;4.3174,-1.6812,-1.3026; 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 1054 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 754 ENuc 1540.5888208844 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 2.488e-05 Time for diagonalization 0.205 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.109 sec Total time needed 0.317 sec 17 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.5924,-2.313,1.462;-2.6377,3.1744,-.9965;-1.11,4.5138,-.1848;-3.678,-.8737,.7983;-3.5967,-2.9209,-.0799;-.8706,.9219,-.5419;2.3029,-1.0876,1.3131;.2203,.5224,-1.4032;-1.8083,.0267,-.2127;-.7689,2.2208,.0888;-2.923,.3227,.7476;1.3258,-.2111,-.6891;-1.943,-1.2599,-.6313;-1.2953,3.3176,-.8066;-3.1035,-1.8153,-.0017;2.4256,-.665,-1.4123;1.3211,-.452,.6746;3.452,-1.322,-.7648;3.3222,-1.4997,.6045;.6309,1.4161,-1.8761;-.1668,-.0903,-2.2197;-1.295,2.2403,1.0442;.2807,2.4276,.3072;-2.5495,.5601,1.747;-3.5569,1.1446,.4113;-1.3142,-1.8156,-1.308;-.8164,3.3539,-1.7862;2.4813,-.5033,-2.482;.4994,-.1279,1.3015;4.3174,-1.6812,-1.3026; 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" 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.5924,-2.313,1.462;-2.6377,3.1744,-.9965;-1.11,4.5138,-.1848;-3.678,-.8737,.7983;-3.5967,-2.9209,-.0799;-.8706,.9219,-.5419;2.3029,-1.0876,1.3131;.2203,.5224,-1.4032;-1.8083,.0267,-.2127;-.7689,2.2208,.0888;-2.923,.3227,.7476;1.3258,-.2111,-.6891;-1.943,-1.2599,-.6313;-1.2953,3.3176,-.8066;-3.1035,-1.8153,-.0017;2.4256,-.665,-1.4123;1.3211,-.452,.6746;3.452,-1.322,-.7648;3.3222,-1.4997,.6045;.6309,1.4161,-1.8761;-.1668,-.0903,-2.2197;-1.295,2.2403,1.0442;.2807,2.4276,.3072;-2.5495,.5601,1.747;-3.5569,1.1446,.4113;-1.3142,-1.8156,-1.308;-.8164,3.3539,-1.7862;2.4813,-.5033,-2.482;.4994,-.1279,1.3015;4.3174,-1.6812,-1.3026; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 1763 GEPOL Volume 1871.0458 GEPOL Surface-area 1056.4523 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1383.88162911 1540.58882088 -2924.47044999 -4958.06931264 2033.59886264 -0.06402925 -2763.46482278 1379.58319367 2.00311575 74.000112549672 74.000112549672 148.000225099344 -105.389534613897 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3112 -674.8138 -674.7978 -524.5917 -522.8014 -393.9056 -392.8396 -283.9988 -283.1397 -282.3474 -281.7278 -281.4924 -280.9804 -280.9132 -280.8752 -280.3929 -280.3714 -280.2156 -279.4081 -260.5944 -199.4235 -199.1984 -199.1854 -37.4915 -35.8731 -33.5080 -31.0854 -30.1792 -29.8327 -26.7219 -25.7993 -25.4009 -24.4962 -23.6492 -23.2140 -22.1344 -21.1287 -20.6772 -19.8632 -18.8446 -18.7895 -18.1031 -17.9373 -17.4742 -17.3341 -16.9555 -16.6967 -16.4226 -15.9222 -15.6433 -15.3097 -15.0704 -14.9011 -14.7380 -14.6032 -14.2322 -14.1082 -13.9580 -13.9019 -13.8882 -13.5682 -13.2294 -13.0826 -12.6474 -12.5201 -11.9763 -11.7318 -11.4096 -10.7534 -10.5610 -10.4887 -10.2613 -9.2869 -8.5271 0.8800 1.3649 1.4932 3.1695 3.4962 3.7400 4.0259 4.1760 4.4273 4.4962 4.6597 4.7243 4.8313 5.2467 5.2729 5.3810 5.6552 5.8320 5.9647 6.2429 6.4965 6.7563 6.9118 7.1355 7.3510 7.4931 7.5692 7.8651 7.9895 8.1088 8.3551 8.3807 8.6492 8.8683 8.9347 9.1547 9.3033 9.4065 9.4822 9.5369 9.5924 9.8287 10.0058 10.1240 10.3560 10.5541 10.6560 10.8793 11.1341 11.3004 11.3784 11.6003 11.7170 11.7452 11.8960 12.0793 12.2115 12.3242 12.3712 12.8075 12.8821 12.9370 13.0592 13.1952 13.4187 13.4991 13.6768 13.8343 13.9778 14.0117 14.1148 14.2717 14.4793 14.4906 14.5998 14.6972 14.8339 15.0279 15.2758 15.3921 15.6300 15.8340 15.9143 16.1165 16.2633 16.5520 16.7972 17.1183 17.1646 17.2213 17.3947 17.4213 17.6263 17.8567 17.9561 18.1831 18.3202 18.4348 18.7913 18.9707 19.1760 19.5480 19.5851 19.7449 19.8510 20.4630 20.5393 20.7325 20.8659 21.0643 21.3340 21.4067 21.5896 21.8983 22.1001 22.1499 22.2807 22.5122 22.6466 22.7119 23.0313 23.2505 23.7202 23.7457 23.9584 24.0724 24.3224 24.6521 24.9256 25.1756 25.2720 25.3416 25.8732 26.0991 26.4004 26.5350 26.6903 26.7497 27.2736 27.4572 27.7947 27.9745 28.2198 28.3548 28.5075 28.8447 28.9747 29.2612 29.5378 29.5820 29.7664 29.9246 30.4562 30.7051 30.8582 30.9219 31.2585 31.4852 31.7017 32.0201 32.1102 32.3060 32.4365 32.5488 33.1396 33.2863 33.3742 33.7137 33.7705 33.7982 34.3867 34.4996 34.7144 35.0413 35.1666 35.6646 35.8934 36.1008 36.2494 36.5093 36.7377 36.8587 37.1528 37.2405 37.6307 38.1604 38.3959 38.4599 38.9803 39.1805 39.4674 39.7656 39.8553 40.0543 40.1829 40.5126 40.6939 40.8737 41.4259 41.4573 41.7747 41.8587 42.1418 42.2767 42.5293 42.8615 42.9831 43.1532 43.4140 43.6823 43.8859 44.0322 44.1710 44.4483 44.6881 44.8324 45.3014 45.6114 45.6994 45.9211 46.0353 46.1702 46.3729 46.5436 46.8386 47.5229 47.6790 48.0064 48.6648 48.7733 49.1996 49.4897 49.8380 49.9933 50.1535 50.2632 50.5867 50.7829 50.9920 51.4008 51.7103 51.7812 51.9509 52.3353 52.7011 53.0332 53.1382 53.7670 53.9063 54.1160 54.1847 54.5903 54.8787 55.2360 55.4615 55.5355 55.8744 56.0404 56.4057 56.5550 57.0966 57.3438 57.5826 57.8958 58.1398 58.8262 59.0896 59.3926 59.4356 59.7046 60.0173 60.1989 60.2855 60.4864 61.0185 61.4339 61.8805 61.9511 62.2672 62.7066 62.7877 63.3064 63.5820 63.6889 63.9210 64.2061 64.5827 64.8341 64.9005 65.1146 65.2841 65.7824 65.9302 66.2116 66.6726 66.9389 67.1939 67.3838 67.8302 68.1280 68.4767 68.5827 69.2209 69.8498 70.4415 70.8599 71.3691 71.8477 72.3191 72.6476 72.6695 72.8224 73.3509 73.6239 73.9826 74.3301 74.6732 74.7503 75.4617 75.8964 76.0432 76.2021 76.2256 76.4660 76.7589 77.1348 77.3002 77.4735 77.7595 77.9450 78.1364 78.3390 78.5203 78.9682 79.3166 79.5623 79.7834 80.2083 80.2231 80.4608 80.8641 81.0956 81.3034 81.4518 81.7178 81.8923 82.1712 82.5193 82.7634 83.2722 83.3722 83.7136 83.9034 84.0794 84.2147 84.3129 84.4952 84.6287 84.8482 84.9380 85.2568 85.5015 85.7407 85.8312 86.1389 86.4823 86.5863 86.7272 86.9049 87.2517 87.4332 87.7617 88.0292 88.3217 88.5258 88.6158 88.8235 88.8613 88.8992 89.2700 89.5864 89.6607 89.8382 89.9841 90.1963 90.4304 90.6270 90.7794 90.9278 91.0112 91.2889 91.6035 91.9155 92.0384 92.2332 92.5294 92.7549 92.7928 92.9604 93.0304 93.2580 93.5153 93.9952 94.2194 94.4377 94.8265 94.8912 95.1724 95.2631 95.7712 95.9831 96.2208 96.3508 96.4980 96.5263 97.1679 97.4943 97.7626 97.9292 98.2075 98.2575 98.6206 98.6818 99.2329 99.2976 99.8245 100.0262 100.2778 100.3763 100.5538 100.8341 101.2926 101.4195 101.8380 102.2501 102.3786 102.8925 103.2191 103.4494 103.6771 104.0863 104.3933 104.5436 104.8401 105.0978 105.4396 105.6266 105.8197 105.9072 106.1530 106.2911 106.9327 107.0808 107.2502 107.4704 107.7130 108.3151 108.4861 108.6858 108.9148 109.0117 109.2888 109.4962 109.6594 109.9288 109.9661 110.5770 110.6824 110.9897 111.0568 111.5916 111.7160 111.7788 111.9954 112.4491 112.5719 112.9470 113.2857 113.8558 114.1202 114.6591 114.7197 115.0477 115.0969 115.3081 115.5647 115.7097 116.0570 116.6354 116.6417 117.2080 117.5749 117.8517 118.1549 118.4484 118.5600 118.9460 119.1112 119.4885 119.6204 120.0613 120.6094 120.8727 121.0929 121.2799 121.5206 121.8794 122.3956 122.8497 122.9516 123.4472 123.9953 124.1191 124.4114 125.2839 125.4875 125.6840 126.5621 126.6970 127.0682 127.2787 127.7809 128.7212 129.3022 129.8287 129.9833 130.1441 130.6761 131.3463 131.5292 131.7477 131.8813 132.5011 132.7815 132.8114 133.0889 133.7186 134.0120 134.4553 134.7305 135.2892 135.8397 136.0282 136.3644 136.8892 137.1551 137.2997 137.6942 138.2099 138.5702 138.6910 139.2183 140.0578 140.4814 140.7412 141.3680 141.5836 142.2512 142.6074 143.1041 143.3008 143.5679 143.7884 144.0681 144.5440 144.9477 145.1699 145.5539 145.8794 146.4994 147.1390 147.4333 148.1493 148.5007 148.8820 149.2015 149.8498 149.8743 150.1444 150.8687 151.4065 151.4598 151.9266 152.0485 152.2555 152.7775 153.3845 153.7534 154.0752 154.4885 155.0646 155.2826 155.4995 156.5800 156.7442 156.8412 157.4183 157.6830 158.5546 158.7923 159.2076 159.9954 161.3185 161.6560 163.5710 163.9297 165.8492 166.5060 167.2698 167.5487 169.5531 170.4908 172.3794 172.7087 173.7190 175.9803 176.9450 178.5238 179.6432 180.6997 185.0735 188.0546 188.3272 189.4207 189.5929 189.7870 189.9356 190.4907 190.8427 191.5532 192.5973 192.8055 195.4698 195.8814 196.1694 197.9405 200.4479 201.3434 201.9137 203.3722 204.0733 206.5119 207.7528 221.5249 222.6543 223.3326 226.4715 228.7654 228.9953 230.4292 232.7160 234.8460 239.9935 243.5876 246.0807 246.4021 248.3064 248.5517 294.7744 296.7370 311.9548 621.4139 624.7690 627.6131 628.4734 634.5037 635.9529 639.0004 641.5676 641.8748 643.4269 646.9168 649.0160 707.7483 889.2826 907.4067 1197.9248 1205.7202 1559.4446 1560.5185 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.092588 -0.225979 -0.224457 -0.308611 -0.522759 -0.127285 -0.333875 0.026595 0.118099 -0.070699 0.071938 -0.002741 -0.368752 0.318365 0.399135 -0.173423 0.026967 -0.152521 0.186772 0.135065 0.128769 0.123526 0.131819 0.126798 0.122843 0.152101 0.105048 0.152859 0.126135 0.150858 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 17.0926 9.2260 9.2245 8.3086 8.5228 7.1273 7.3339 5.9734 5.8819 6.0707 5.9281 6.0027 6.3688 5.6816 5.6009 6.1734 5.9730 6.1525 5.8132 0.8649 0.8712 0.8765 0.8682 0.8732 0.8772 0.8479 0.8950 0.8471 0.8739 0.8491 17.0000 9.0000 9.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0926 -0.2260 -0.2245 -0.3086 -0.5228 -0.1273 -0.3339 0.0266 0.1181 -0.0707 0.0719 -0.0027 -0.3688 0.3184 0.3991 -0.1734 0.0270 -0.1525 0.1868 0.1351 0.1288 0.1235 0.1318 0.1268 0.1228 0.1521 0.1050 0.1529 0.1261 0.1509 1.2096 1.0438 1.0533 2.0688 1.9812 3.1724 3.0547 3.7925 3.8911 3.8053 3.9586 3.6155 3.7165 4.1218 4.3335 4.0406 4.0050 3.9433 4.1249 0.9920 0.9928 1.0181 1.0052 0.9929 1.0060 1.0071 0.9860 0.9992 1.0152 1.0027 1.2096 1.0438 1.0533 2.0688 1.9812 3.1724 3.0547 3.7925 3.8911 3.8053 3.9586 3.6155 3.7165 4.1218 4.3335 4.0406 4.0050 3.9433 4.1249 0.9920 0.9928 1.0181 1.0052 0.9929 1.0060 1.0071 0.9860 0.9992 1.0152 1.0027 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1160 1.0416 1.0619 0.9332 1.1255 1.9140 0.8818 1.2794 0.8758 1.4595 1.4987 0.9035 0.9708 1.0029 0.9991 1.4859 0.9649 0.9708 0.9678 0.9701 0.9648 1.3747 1.3600 1.2088 0.9650 1.0051 1.4805 0.9867 1.0046 1.3777 0.9683 0 18 1 13 2 13 3 10 3 14 4 14 5 7 5 8 5 9 6 16 6 18 7 11 7 19 7 20 8 10 8 12 9 13 9 21 9 22 10 23 10 24 11 15 11 16 12 14 12 25 13 26 15 17 15 27 16 28 17 18 17 29 -0.014540165 -1383.896169273348 -4.10139 6.70072 2.59933 2.46439 1.19985 3.66424 -6.62904 4.45963 -2.16941 4.98894 12.68089