Orca 4.2.1 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 30 31 32 33 Cl F O N N C C C 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 1 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34nClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:1.0286,2.5855,1.2093;4.7529,-1.4252,-.966;-.5558,.0516,2.0568;-3.0601,-2.8234,.8696;-1.9991,-2.97,-1.2351;-.4715,-.0751,.6552;.9575,-.3898,.2123;-.9984,1.2047,-.0103;-1.3414,-1.2743,.3062;1.4515,.0173,-1.022;1.7707,-1.1611,1.0377;-.3823,2.4419,.1999;-2.1277,1.2049,-.8242;-2.2985,-1.7768,1.1748;-1.2387,-1.9339,-.9112;2.7306,-.3309,-1.4307;3.0544,-1.5111,.6499;-.8485,3.6096,-.3795;-2.6125,2.3655,-1.4108;3.5117,-1.088,-.5823;-1.9707,3.5712,-1.1923;-2.8726,-3.3649,-.321;.8454,.6166,-1.6893;1.4129,-1.5024,1.9997;-2.6572,.2829,-1.0146;.1109,.6794,2.3597;-2.471,-1.3338,2.146;-.5218,-1.6193,-1.6606;3.1097,-.0111,-2.3921;3.6846,-2.1056,1.2979;-.3402,4.5459,-.1945;-3.493,2.3183,-2.0365;-2.335,4.4831,-1.6451;-3.4927,-4.2154,-.5749; 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 1212 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 861 ENuc 1899.1878674639 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.265e-06 Time for diagonalization 0.282 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.220 sec Total time needed 0.505 sec 17 9 8 7 7 6 6 6 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 1 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34nClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:1.0286,2.5855,1.2093;4.7529,-1.4252,-.966;-.5558,.0516,2.0568;-3.0601,-2.8234,.8696;-1.9991,-2.97,-1.2351;-.4715,-.0751,.6552;.9575,-.3898,.2123;-.9984,1.2047,-.0103;-1.3414,-1.2743,.3062;1.4515,.0173,-1.022;1.7707,-1.1611,1.0377;-.3823,2.4419,.1999;-2.1277,1.2049,-.8242;-2.2985,-1.7768,1.1748;-1.2387,-1.9339,-.9112;2.7307,-.3309,-1.4307;3.0544,-1.5111,.6499;-.8485,3.6096,-.3795;-2.6125,2.3655,-1.4108;3.5117,-1.088,-.5823;-1.9707,3.5712,-1.1923;-2.8726,-3.3649,-.321;.8454,.6166,-1.6893;1.4129,-1.5024,1.9997;-2.6572,.2829,-1.0146;.1109,.6794,2.3597;-2.471,-1.3338,2.146;-.5218,-1.6193,-1.6606;3.1097,-.0111,-2.3921;3.6846,-2.1056,1.2979;-.3402,4.5459,-.1945;-3.493,2.3183,-2.0365;-2.335,4.4831,-1.6451;-3.4927,-4.2154,-.5749; 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" 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34nClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:1.0286,2.5855,1.2093;4.7529,-1.4252,-.966;-.5558,.0516,2.0568;-3.0601,-2.8234,.8696;-1.9991,-2.97,-1.2351;-.4715,-.0751,.6552;.9575,-.3898,.2123;-.9984,1.2047,-.0103;-1.3414,-1.2743,.3062;1.4515,.0173,-1.022;1.7707,-1.1611,1.0377;-.3823,2.4419,.1999;-2.1277,1.2049,-.8242;-2.2985,-1.7768,1.1748;-1.2387,-1.9339,-.9112;2.7306,-.3309,-1.4307;3.0544,-1.5111,.6499;-.8485,3.6096,-.3795;-2.6125,2.3655,-1.4108;3.5117,-1.088,-.5823;-1.9707,3.5712,-1.1923;-2.8726,-3.3649,-.321;.8454,.6166,-1.6893;1.4129,-1.5024,1.9997;-2.6572,.2829,-1.0146;.1109,.6794,2.3597;-2.471,-1.3338,2.146;-.5218,-1.6193,-1.6606;3.1097,-.0111,-2.3921;3.6846,-2.1056,1.2979;-.3402,4.5459,-.1945;-3.493,2.3183,-2.0365;-2.335,4.4831,-1.6451;-3.4927,-4.2154,-.5749; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.3s) GEPOL surface points 1184 GEPOL Volume 2183.4105 GEPOL Surface-area 1074.6651 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -1399.88409646 1899.18786746 -3299.07196392 -5689.26261685 2390.19065293 -0.02438526 -2795.26344438 1395.37934793 2.00322833 81.000186183518 81.000186183518 162.000372367035 -110.804171004184 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5495 -674.8648 -523.8238 -392.7891 -392.7631 -282.3101 -282.1013 -281.6984 -281.5469 -281.1923 -281.1361 -280.5572 -280.4719 -280.1822 -280.0890 -280.0391 -280.0125 -279.9803 -279.9730 -279.9157 -279.9129 -279.8954 -260.8552 -199.6869 -199.4622 -199.4514 -36.7617 -31.8845 -30.4660 -27.9096 -27.6699 -27.0753 -26.3339 -25.7187 -24.3858 -23.9385 -23.8398 -23.3152 -22.1325 -21.2079 -20.7170 -20.1973 -19.7954 -19.6331 -19.1476 -17.9878 -17.8189 -17.6159 -17.2636 -16.5779 -16.4590 -16.0800 -15.8794 -15.7642 -15.2183 -15.0936 -14.9725 -14.7257 -14.4882 -14.3913 -14.2658 -14.1540 -13.9840 -13.7738 -13.5622 -12.9833 -12.7712 -12.6025 -12.3633 -12.0962 -12.0111 -11.4983 -11.3875 -11.0981 -10.9264 -10.1558 -9.7813 -9.6610 -9.5827 -9.2504 -9.0213 0.6065 0.9927 1.2272 1.2811 1.6342 1.7354 2.9539 3.4856 4.0268 4.1360 4.3614 4.4314 4.5776 4.8559 5.0402 5.1529 5.2277 5.2446 5.4007 5.5696 5.7989 5.8958 6.0359 6.2814 6.4312 6.5147 6.5902 6.7422 7.2133 7.3667 7.4385 7.6487 7.7564 7.9151 8.0471 8.1543 8.2177 8.4140 8.4984 8.6598 8.7258 8.7915 9.0538 9.1169 9.2000 9.2951 9.4231 9.6872 9.9120 10.0215 10.0874 10.2444 10.3400 10.4761 10.6253 10.8042 10.9121 11.1197 11.1632 11.2431 11.4537 11.5457 11.5941 11.7698 11.9379 11.9715 12.1902 12.2407 12.3239 12.5512 12.6340 12.7695 12.9057 13.0204 13.1336 13.3379 13.3790 13.4586 13.5568 13.6363 13.9207 13.9526 14.0627 14.1074 14.3091 14.4757 14.5324 14.6563 14.7407 14.8508 15.0329 15.1121 15.3074 15.4718 15.6010 15.7004 15.7999 15.9086 16.0052 16.1781 16.3253 16.5916 16.7249 16.8386 17.0175 17.2308 17.4495 17.6204 17.6993 18.0459 18.1685 18.1897 18.6621 18.7365 18.9644 19.1625 19.2826 19.3917 19.5190 19.6304 19.9236 20.0256 20.3192 20.4430 20.4814 20.5408 20.7319 20.8067 20.9007 21.0703 21.1375 21.4417 21.5453 21.6919 21.8435 21.9819 22.0990 22.1790 22.2275 22.3121 22.6144 22.7609 22.8235 23.1055 23.1911 23.2528 23.5073 23.8001 23.9779 24.4110 24.5921 24.7227 24.8795 25.1223 25.2040 25.3903 25.5201 25.6914 25.8181 26.1544 26.5361 26.7424 26.7602 27.0095 27.1630 27.3707 27.6524 27.7800 27.8417 28.1080 28.3713 28.6148 28.7248 28.9727 29.1149 29.4180 29.4638 29.5396 29.8839 29.9688 30.0233 30.2124 30.3386 30.8093 30.9290 31.4678 31.6335 31.6811 31.7976 32.1760 32.3962 32.6414 32.7827 32.9675 33.0346 33.2622 33.3988 33.6304 33.9312 34.0681 34.2695 34.3646 34.5459 34.7001 34.8776 35.3252 35.4105 35.7102 35.7830 36.0870 36.1232 36.3798 36.7535 36.9020 37.1143 37.3040 37.5409 37.6500 37.9707 38.0055 38.1804 38.2351 38.4351 38.7774 39.0131 39.1713 39.3570 39.5798 39.6177 39.8846 39.9223 40.1406 40.3229 40.4585 40.7585 40.9891 41.1557 41.2201 41.4751 41.7407 41.9928 42.0638 42.0883 42.2725 42.4368 42.6451 42.9371 42.9947 43.1018 43.3839 43.5046 43.8839 43.9059 44.1733 44.3981 44.5717 44.6028 44.7563 44.8848 45.0548 45.2441 45.5248 45.8831 46.0551 46.2451 46.4837 46.7666 46.8834 47.0747 47.3899 47.5131 47.7046 47.8406 48.0767 48.1051 48.4411 48.6740 48.8032 48.9407 49.4563 49.6817 49.8261 49.9048 50.1947 50.5167 50.5693 50.7659 51.0573 51.2973 51.4901 51.8286 51.9516 52.6052 52.6634 52.7465 53.0092 53.4364 53.4661 53.8227 53.8975 54.1973 54.5259 54.6679 55.1804 55.6234 55.6693 56.1525 56.2277 56.4051 56.7564 57.0858 57.3311 57.7112 58.0262 58.3791 58.5064 58.6095 58.8642 59.2998 59.3594 59.6007 59.7648 60.0571 60.1329 60.4059 60.6092 60.9935 61.1085 61.3237 61.7316 62.0632 62.1244 62.3543 62.5071 62.6091 63.4642 63.6451 63.9402 64.0932 64.1730 64.3467 64.5076 64.8264 65.0557 65.2486 65.3100 65.6552 65.7546 66.1617 66.2538 66.6744 67.0657 67.2859 67.9063 68.1689 68.3549 68.6218 68.8173 69.2896 69.5337 69.7771 69.9051 70.3144 70.6796 71.0036 71.1458 71.8614 72.4208 72.6366 72.7813 73.2329 73.5834 73.9579 74.1704 74.8869 75.2138 75.5388 75.9064 76.2466 76.4672 76.6661 76.6925 76.9165 77.2073 77.3914 77.6439 77.9751 78.0123 78.0849 78.5268 78.7646 78.8613 79.1924 79.2032 79.4845 79.5626 79.6917 79.8393 80.0340 80.2529 80.4050 80.4302 80.6432 80.7638 80.9720 81.2566 81.5722 81.7714 81.9715 82.1066 82.1388 82.1825 82.3960 82.6162 82.6946 82.7938 82.9744 83.1280 83.2495 83.4728 83.7210 84.0614 84.1171 84.3567 84.5850 84.7476 84.7978 84.8944 85.1549 85.5976 85.6766 85.7671 85.9533 86.0962 86.1500 86.4588 86.6451 86.7492 87.0942 87.1768 87.4011 87.5359 87.6970 87.8502 88.1936 88.3346 88.6445 88.7207 89.0476 89.1135 89.4139 89.4982 89.7522 89.9540 90.1287 90.2461 90.3613 90.6091 90.8082 90.9084 91.2211 91.3101 91.4355 91.7194 91.8724 92.1143 92.1299 92.3896 92.4946 92.6725 92.9627 93.1822 93.2962 93.4267 93.5339 93.7465 93.7855 93.8702 94.1034 94.2195 94.4061 94.5330 94.6522 94.9314 95.0221 95.2630 95.5119 95.7333 95.8803 96.2123 96.2726 96.5063 96.6202 96.8572 97.1361 97.2472 97.4544 97.6152 97.8738 97.8858 98.1509 98.2489 98.6305 98.9091 99.0666 99.2107 99.3294 99.5462 99.6653 99.9001 100.0865 100.1811 100.7194 100.8997 100.9650 101.2845 101.3667 101.5926 102.0797 102.2063 102.4456 102.9328 103.1276 103.2319 103.3774 103.6039 103.9215 104.0738 104.2003 104.6013 104.7511 104.8902 105.3822 105.5730 105.6474 105.9146 106.0383 106.0880 106.2432 106.4719 106.5729 106.6725 106.9305 106.9641 107.0461 107.1210 107.3303 107.5339 107.8237 108.0022 108.0750 108.5215 108.7740 109.0408 109.1810 109.3379 109.6930 110.0335 110.2572 110.4987 110.7655 110.9407 111.1519 111.6757 112.1255 112.2496 112.4647 112.6369 113.0125 113.1178 113.3611 113.6886 113.7079 114.0171 114.2759 114.5179 114.9046 115.0474 115.3413 115.4742 115.5404 115.7359 116.0701 116.5466 116.8302 117.2573 117.4141 117.4693 117.6293 117.6738 117.9829 118.1058 118.3896 118.4840 118.6162 118.8852 119.0544 119.2045 119.3453 119.5033 119.8135 120.2713 120.2954 120.6368 120.7406 120.8904 121.2676 121.4646 121.6660 122.0615 122.3154 122.6343 123.0409 123.2885 123.6278 123.9741 124.1655 124.5123 124.8261 124.9140 125.2706 125.6215 125.8080 126.2900 126.4343 127.0104 127.3235 127.5551 127.5970 127.9952 128.2459 128.7300 129.5152 129.6881 130.0125 130.0563 130.3703 130.7981 131.6244 131.9272 132.0720 132.3133 132.4587 132.7179 132.9788 133.1049 133.3130 133.7573 133.8760 134.0517 134.3925 134.7041 135.1342 135.4152 136.1010 136.3786 136.7626 137.3144 137.5530 138.1847 138.5945 138.8432 139.0547 139.2304 139.4358 139.5719 140.1794 140.2667 140.4764 141.4203 141.5021 141.6881 142.1844 142.5619 143.1118 143.3518 143.6492 143.7469 144.3995 144.7187 144.8307 145.1723 146.0967 146.3828 147.1405 147.5104 147.9414 148.4941 148.5987 148.9494 149.4656 149.7167 150.2768 150.4471 151.2651 151.5419 151.8558 152.1597 152.3000 152.6241 152.8675 153.3517 154.2881 154.6346 155.1570 155.9608 156.2143 156.5557 157.2674 157.5434 157.8784 158.7809 159.8149 160.6844 161.4014 161.4714 162.2649 162.9338 163.2325 164.5022 166.6856 166.8874 167.5013 168.5821 171.1475 173.0714 173.7261 178.4954 180.5313 181.1965 182.8416 185.4823 187.4770 188.4822 189.4356 189.9072 192.5727 192.7507 195.9302 196.7105 199.9869 205.0036 206.0199 209.0872 212.1728 223.3506 224.9627 225.3028 228.2397 229.7245 230.4844 235.5301 240.9494 247.8199 248.2023 296.0459 300.5965 313.2545 615.9218 620.9331 627.1565 629.6959 631.7635 632.5386 634.3407 635.0978 635.4853 636.1387 637.2340 638.5055 639.1399 642.3775 646.3758 655.7240 657.3382 716.5804 883.1301 891.2111 1211.8396 1562.8395 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 Cl F O N N C C C 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 -0.091600 -0.224196 -0.408916 -0.361772 -0.356141 0.877935 -0.100422 -0.140732 -0.267407 -0.178194 -0.203524 -0.077128 -0.073500 0.033381 0.033127 -0.193784 -0.206739 -0.143128 -0.169839 0.301388 -0.140061 0.188200 0.162835 0.145368 0.164110 0.229111 0.134496 0.146922 0.155059 0.154133 0.141370 0.161902 0.166026 0.141720 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 Cl F O N N C C C 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 17.0916 9.2242 8.4089 7.3618 7.3561 5.1221 6.1004 6.1407 6.2674 6.1782 6.2035 6.0771 6.0735 5.9666 5.9669 6.1938 6.2067 6.1431 6.1698 5.6986 6.1401 5.8118 0.8372 0.8546 0.8359 0.7709 0.8655 0.8531 0.8449 0.8459 0.8586 0.8381 0.8340 0.8583 17.0000 9.0000 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 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 -0.0916 -0.2242 -0.4089 -0.3618 -0.3561 0.8779 -0.1004 -0.1407 -0.2674 -0.1782 -0.2035 -0.0771 -0.0735 0.0334 0.0331 -0.1938 -0.2067 -0.1431 -0.1698 0.3014 -0.1401 0.1882 0.1628 0.1454 0.1641 0.2291 0.1345 0.1469 0.1551 0.1541 0.1414 0.1619 0.1660 0.1417 1.2430 1.0536 1.9946 3.0334 3.0474 3.0920 3.5516 3.6418 3.8817 3.8353 3.9745 3.9565 3.7783 4.0978 4.0579 3.9302 3.9180 4.0021 3.9548 3.9019 3.9074 4.0088 0.9917 1.0261 0.9934 1.0359 1.0385 1.0182 0.9960 0.9975 1.0067 0.9918 0.9860 0.9953 1.2430 1.0536 1.9946 3.0334 3.0474 3.0920 3.5516 3.6418 3.8817 3.8353 3.9745 3.9565 3.7783 4.0978 4.0579 3.9302 3.9180 4.0021 3.9548 3.9019 3.9074 4.0088 0.9917 1.0261 0.9934 1.0359 1.0385 1.0182 0.9960 0.9975 1.0067 0.9918 0.9860 0.9953 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0547 1.0047 0.9311 0.9600 1.4886 1.4654 1.5154 1.4474 0.7660 0.8411 0.7346 -0.1022 0.1571 1.2587 1.3682 0.1196 1.2956 1.3118 1.4366 1.4167 1.4126 0.9944 1.4330 0.9721 1.4412 1.4360 0.9477 0.9794 0.9823 1.4146 0.9865 1.3996 0.9883 1.4084 0.9792 1.4197 0.9861 0.9801 0.9710 0 11 1 19 2 5 2 25 3 13 3 21 4 14 4 21 5 6 5 7 5 8 5 11 6 8 6 9 6 10 7 8 7 11 7 12 8 13 8 14 9 15 9 22 10 16 10 23 11 17 12 18 12 24 13 26 14 27 15 19 15 28 16 19 16 29 17 20 17 30 18 20 18 31 20 32 21 33 -0.019258160 -1399.903354617195 -11.48842 11.43187 -0.05655 -0.30489 2.04932 1.74443 -3.96976 3.42671 -0.54304 1.82787 4.64609