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 30 31 32 33 34 Cl F O O O N 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 H 1 2 3 3 3 4 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 6 308.62750319999975 AuxInfo=1/0/N:10,22,20,21,17,18,14,16,13,7,11,8,15,19,9,12,1,2,6,3,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:35nClFO1OO1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s6;s7;s9;s4s5s7;s8;s8;s1s13;s14;s11;s11;s2s15s16;s17;s18;s20s21;s7;s10;s10;s10;s13;s14;s16;s17;s18;s20;s21;s22;s4;/rC:-2.5103,2.934,1.8364;-3.4991,2.7015,-.8777;2.5532,-1.7977,-.4098;4.505,.4388,1.1455;2.7425,-.3792,2.2433;1.2056,-.0354,-.0547;2.3707,.811,.1895;-.0311,.6229,-.2695;1.4176,-1.344,-.3445;3.098,1.1963,-1.09;.2388,-2.2327,-.5418;3.2138,.1966,1.2931;-.6066,1.332,.7779;-.6359,.6093,-1.519;-1.7778,2.0352,.5653;-1.8216,1.2961,-1.7239;-.8209,-2.26,.361;.259,-3.1247,-1.6109;-2.3762,2.011,-.6841;-1.8554,-3.1668,.1863;-.7897,-4.0123,-1.7956;-1.8466,-4.0367,-.8958;1.9901,1.7347,.6369;3.8301,1.9778,-.8963;3.6021,.3563,-1.5614;2.3755,1.6032,-1.7977;-.1407,1.3345,1.7548;-.1839,.0681,-2.3391;-2.3035,1.2932,-2.6922;-.8365,-1.5932,1.2132;1.0855,-3.116,-2.3099;-2.6694,-3.1941,.8982;-.7776,-4.6903,-2.6385;-2.66,-4.7366,-1.0349;4.9997,.0962,1.9073; 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 1223 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 875 ENuc 1933.3130617701 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 7.116e-06 Time for diagonalization 0.313 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.164 sec Total time needed 0.480 sec 17 9 8 8 8 7 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 1 308.62750319999975 AuxInfo=1/0/N:10,22,20,21,17,18,14,16,13,7,11,8,15,19,9,12,1,2,6,3,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:35nClFO1OO1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s6;s7;s9;s4s5s7;s8;s8;s1s13;s14;s11;s11;s2s15s16;s17;s18;s20s21;s7;s10;s10;s10;s13;s14;s16;s17;s18;s20;s21;s22;s4;/rC:-2.5103,2.934,1.8364;-3.4991,2.7015,-.8777;2.5532,-1.7977,-.4098;4.505,.4388,1.1455;2.7425,-.3792,2.2433;1.2056,-.0354,-.0547;2.3707,.811,.1896;-.0311,.6229,-.2695;1.4176,-1.344,-.3445;3.098,1.1963,-1.09;.2388,-2.2327,-.5418;3.2138,.1966,1.2931;-.6066,1.332,.7779;-.6359,.6093,-1.519;-1.7778,2.0352,.5653;-1.8216,1.2961,-1.7239;-.8209,-2.26,.361;.259,-3.1247,-1.6109;-2.3762,2.011,-.6841;-1.8554,-3.1668,.1863;-.7897,-4.0123,-1.7956;-1.8466,-4.0367,-.8958;1.9901,1.7347,.6369;3.8301,1.9778,-.8963;3.6021,.3563,-1.5614;2.3755,1.6032,-1.7977;-.1407,1.3345,1.7548;-.1839,.0681,-2.3391;-2.3035,1.2932,-2.6922;-.8365,-1.5932,1.2132;1.0855,-3.116,-2.3099;-2.6694,-3.1941,.8982;-.7776,-4.6903,-2.6385;-2.66,-4.7366,-1.0349;4.9997,.0962,1.9073; 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" 308.62750319999975 AuxInfo=1/0/N:10,22,20,21,17,18,14,16,13,7,11,8,15,19,9,12,1,2,6,3,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:35nClFO1OO1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s6;s7;s9;s4s5s7;s8;s8;s1s13;s14;s11;s11;s2s15s16;s17;s18;s20s21;s7;s10;s10;s10;s13;s14;s16;s17;s18;s20;s21;s22;s4;/rC:-2.5103,2.934,1.8364;-3.4991,2.7015,-.8777;2.5532,-1.7977,-.4098;4.505,.4388,1.1455;2.7425,-.3792,2.2433;1.2056,-.0354,-.0547;2.3707,.811,.1895;-.0311,.6229,-.2695;1.4176,-1.344,-.3445;3.098,1.1963,-1.09;.2388,-2.2327,-.5418;3.2138,.1966,1.2931;-.6066,1.332,.7779;-.6359,.6093,-1.519;-1.7778,2.0352,.5653;-1.8216,1.2961,-1.7239;-.8209,-2.26,.361;.259,-3.1247,-1.6109;-2.3762,2.011,-.6841;-1.8554,-3.1668,.1863;-.7897,-4.0123,-1.7956;-1.8466,-4.0367,-.8958;1.9901,1.7347,.6369;3.8301,1.9778,-.8963;3.6021,.3563,-1.5614;2.3755,1.6032,-1.7977;-.1407,1.3345,1.7548;-.1839,.0681,-2.3391;-2.3035,1.2932,-2.6922;-.8365,-1.5932,1.2132;1.0855,-3.116,-2.3099;-2.6694,-3.1941,.8982;-.7776,-4.6903,-2.6385;-2.66,-4.7366,-1.0349;4.9997,.0962,1.9073; 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 2037 GEPOL Volume 2102.0286 GEPOL Surface-area 1178.6545 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1458.15225628 1933.31306177 -3391.46531805 -5840.43910430 2448.97378625 -0.04542508 -2911.58068467 1453.42842839 2.00325013 82.999981580331 82.999981580331 165.999963160661 -114.598671244106 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5572 -675.1936 -524.8368 -523.2557 -522.9372 -393.8501 -283.6746 -282.9730 -282.4917 -281.7856 -281.3216 -281.2763 -280.3566 -280.2482 -280.2228 -280.2031 -279.9765 -279.9460 -279.8588 -279.8164 -279.8109 -279.3755 -260.8247 -199.6660 -199.4230 -199.4125 -37.1493 -33.7966 -32.2108 -31.2062 -29.6053 -27.9321 -26.8968 -26.4203 -24.9257 -24.2027 -23.7901 -23.6980 -23.4206 -21.5215 -21.1034 -20.5823 -20.2007 -19.7990 -19.5307 -18.3090 -18.1564 -17.9304 -17.1801 -16.8848 -16.5845 -16.5220 -16.2717 -15.8279 -15.5167 -15.3342 -15.2365 -14.9725 -14.7985 -14.7491 -14.5552 -14.3531 -14.2537 -13.9844 -13.8801 -13.6934 -13.4570 -13.1097 -12.9774 -12.5920 -12.5633 -12.3597 -12.2461 -11.9518 -11.7362 -11.5178 -10.7067 -10.5750 -10.1961 -9.6352 -9.5317 -9.4692 -8.8195 0.6829 1.1899 1.3546 1.7108 2.2912 2.8071 3.0096 3.4085 3.9283 4.0353 4.2201 4.5499 4.6310 4.8742 4.9809 5.1832 5.3947 5.4456 5.5274 5.6847 5.8283 6.0024 6.1790 6.2049 6.4696 6.6971 6.8362 6.9859 7.0708 7.2393 7.5891 7.7774 7.8980 7.9370 8.0803 8.1400 8.2570 8.3116 8.3985 8.7075 8.8582 8.9091 9.1968 9.2755 9.3353 9.5915 9.6809 9.7719 9.9041 10.1072 10.1762 10.2737 10.4191 10.6049 10.7586 10.8694 10.9827 11.1320 11.1744 11.2768 11.5524 11.6631 11.6972 11.8911 11.9321 12.0541 12.1771 12.3142 12.4513 12.6500 12.6885 12.8303 12.9182 13.0603 13.2588 13.3527 13.5592 13.6279 13.6663 13.7794 13.9518 14.0132 14.1252 14.1656 14.3221 14.4698 14.5098 14.5745 14.6518 14.8970 14.9375 15.0749 15.1433 15.3195 15.6064 15.7668 15.8453 16.0122 16.0302 16.2816 16.3509 16.6370 16.6860 16.7838 17.0113 17.1049 17.2452 17.3514 17.6437 17.8906 17.9371 18.0683 18.3086 18.4533 18.5432 18.6764 19.2421 19.3837 19.4911 19.5608 19.7799 19.9789 20.2649 20.4459 20.5916 20.7257 20.8080 20.8932 21.2033 21.3541 21.3832 21.5159 21.6227 21.8275 22.2067 22.2299 22.4227 22.5391 22.5996 22.8054 22.8914 23.2797 23.3558 23.4806 23.8018 23.8995 24.1776 24.3713 24.5672 24.7840 24.9545 25.2575 25.3280 25.5721 25.7140 25.9443 26.0024 26.2027 26.3862 26.6121 26.8164 26.8784 26.9165 27.2697 27.3927 27.7191 27.8610 28.0660 28.2232 28.2824 28.5729 28.7472 28.9800 29.1339 29.1551 29.3129 29.4301 29.6912 29.8629 29.9514 30.2883 30.5449 30.5846 30.7591 31.0174 31.2046 31.3779 31.7022 31.8059 31.9727 32.2627 32.3830 32.4702 32.5662 32.8680 33.3337 33.4351 33.5082 33.5897 33.8806 34.2118 34.3378 34.7107 34.8116 35.3032 35.3128 35.4305 35.7541 35.8431 36.0566 36.1235 36.2770 36.6001 36.7036 36.7486 36.9048 37.1336 37.4822 37.7904 38.0226 38.1592 38.3157 38.4584 38.5961 38.7813 38.8683 39.1929 39.2288 39.4391 39.5188 39.7536 39.8519 39.9345 40.1728 40.4889 40.6356 40.8175 41.1166 41.3043 41.4122 41.7564 41.9328 42.3246 42.4983 42.6781 42.8739 42.9061 43.1917 43.3116 43.4336 43.7955 43.8835 44.1974 44.3984 44.4735 44.8922 44.9952 45.3012 45.4147 45.5017 45.6851 45.8460 46.1132 46.2670 46.5457 46.7728 46.9620 47.0998 47.2833 47.4413 47.5489 48.1109 48.2709 48.4020 48.6655 48.7292 48.9975 49.3967 49.8621 49.9494 50.0470 50.2992 50.6211 50.8113 50.8405 51.0772 51.1738 51.2946 51.7002 51.9568 52.1779 52.3154 52.8901 52.9287 52.9922 53.1840 53.4143 53.7837 54.1212 54.3340 54.6107 54.9715 55.3434 55.5284 55.6666 56.3701 56.4832 56.5205 56.7470 57.2014 57.2603 57.5379 57.5989 57.7289 58.1094 58.3317 58.4028 58.8159 58.9147 59.1947 59.3034 59.5189 59.6321 59.7294 60.1658 60.3589 60.8263 60.9610 60.9880 61.6729 62.3364 62.4367 62.4961 62.9562 63.0515 63.4571 63.5073 63.8725 63.9945 64.0902 64.1729 64.5395 64.6946 65.1530 65.3077 65.4042 65.7384 65.8242 66.0657 66.5366 67.0063 67.3163 67.6173 68.0098 68.1106 68.3842 68.5089 68.6493 69.0422 69.3786 69.7484 70.4797 70.9298 71.2181 71.5635 72.0442 72.2018 72.6485 72.9257 73.6704 73.7785 74.2704 74.4766 74.8463 74.9652 75.5559 75.9550 76.0713 76.2210 76.4221 76.6721 76.8087 77.0545 77.4352 77.6148 77.7047 77.9992 78.4043 78.4918 78.5286 78.6891 78.9282 79.0276 79.2669 79.4299 79.5419 79.5871 79.6597 80.1460 80.2191 80.4041 80.6549 80.7559 80.8326 81.3766 81.6918 81.8504 81.9428 82.2003 82.4817 82.5588 82.8036 82.9532 82.9982 83.0966 83.3996 83.4730 83.7807 83.8069 84.0074 84.2299 84.5204 84.5809 84.7516 84.8264 84.9563 85.1464 85.2470 85.3720 85.6935 85.8251 85.9383 85.9689 86.1073 86.5121 86.8451 87.0085 87.2562 87.3367 87.5131 87.7990 87.9496 88.0877 88.4596 88.5569 88.6326 88.8141 88.8481 89.0392 89.2902 89.3837 89.6257 89.6542 89.7569 89.9584 90.1625 90.2574 90.4674 90.7350 90.9481 91.0699 91.2938 91.4541 91.6063 91.8784 92.1263 92.1997 92.5327 92.6472 92.6520 92.7616 93.0037 93.2211 93.3862 93.4471 93.6959 93.7683 93.9544 94.0440 94.2634 94.3497 94.6253 94.6865 94.9922 95.1216 95.3714 95.6038 95.8396 95.9628 96.1123 96.1936 96.3787 96.7199 96.7947 96.9917 97.1011 97.3911 97.4968 97.8593 98.0013 98.2639 98.3137 98.5103 98.7306 98.7803 98.8601 99.0608 99.4853 99.6068 99.8499 100.1155 100.2472 100.5301 100.6457 100.8427 101.0608 101.3687 101.5511 101.6342 102.0040 102.4907 102.5306 102.7352 103.2476 103.3948 103.6859 103.9518 104.1195 104.5815 104.7869 105.0456 105.3378 105.3539 105.6277 105.6709 105.9000 106.0214 106.1736 106.2948 106.4650 106.6340 106.7223 106.8569 107.0821 107.2634 107.7373 107.9020 108.0188 108.2726 108.4308 108.6586 108.7250 109.0329 109.4954 109.7265 110.1010 110.3974 110.4830 110.6208 111.2067 111.2994 111.4689 111.7651 112.2532 112.3965 112.5729 112.9953 113.2463 113.3561 113.6248 113.8364 113.9833 114.1550 114.5395 114.8449 115.0783 115.1918 115.4433 115.5855 115.9326 116.0507 116.4140 116.7465 116.8227 116.9564 117.2534 117.2890 117.4827 117.9624 118.1623 118.2758 118.5998 118.7374 118.9803 119.0457 119.2341 119.4436 119.5118 119.7386 120.0148 120.2453 120.2916 120.5737 120.7321 120.8732 121.1179 121.4057 121.7403 122.5481 122.6174 123.0177 123.2495 123.3587 124.0435 124.2666 124.6084 125.1914 125.5647 125.6664 126.1287 126.5675 126.9726 127.0920 127.2822 127.9060 128.0003 128.5369 129.1505 129.5125 129.6906 129.8360 130.2734 130.4478 130.7333 131.0413 131.1901 131.6935 131.9103 131.9960 132.3440 132.4846 132.6065 133.3045 133.5248 133.7127 133.9597 134.4763 134.6897 135.1599 135.6223 136.0289 136.2280 136.8155 136.9579 137.5079 137.9845 138.6359 138.8512 139.0208 139.6819 140.3104 140.8104 140.9846 141.7935 142.0216 142.1762 142.8661 143.5653 144.0687 144.2829 144.4030 144.6413 145.1363 145.3135 145.6091 146.2220 146.8413 146.8933 147.1632 147.5795 147.8308 148.5582 148.8870 149.0780 149.2938 149.4950 149.8903 150.2942 150.5200 150.9793 151.1538 151.5324 151.7294 151.9627 152.7546 153.0511 153.4214 153.6240 154.3683 154.9000 155.1840 155.5617 155.7291 156.2961 157.0118 157.4825 157.7068 158.6184 158.8451 158.8915 159.3775 160.1070 160.4636 161.6682 162.5886 165.2698 165.9921 166.2930 167.0910 167.4114 168.4363 169.4953 169.7910 170.2399 171.9411 173.5335 175.8206 175.9797 176.7341 178.2062 178.6270 178.8458 179.1231 181.0673 182.1870 182.9441 184.6380 184.9772 186.1046 189.0796 189.1731 189.5463 189.6312 189.6725 190.3556 192.5748 193.1163 195.6181 196.1491 196.5138 198.1254 199.9151 201.7773 205.7788 206.1289 207.3833 210.9632 221.4633 222.8745 223.4941 227.4050 229.2683 229.5432 235.5911 240.9276 247.6099 248.0202 294.7737 297.5132 312.4323 614.6312 620.3859 627.3313 631.1392 632.4630 633.2215 634.1084 634.7695 635.9027 636.9707 637.3339 639.1605 644.5944 649.2835 652.0789 658.9970 714.7837 907.0459 1197.8313 1200.3140 1202.0275 1562.6880 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F O O O N 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 H -0.069507 -0.204206 -0.524523 -0.286399 -0.469306 0.004475 0.099525 0.029513 0.495303 -0.303207 -0.066540 0.409939 -0.226691 -0.204756 0.101095 -0.134774 -0.175517 -0.169677 0.248091 -0.177457 -0.191804 -0.116419 0.119087 0.110495 0.102085 0.105499 0.136581 0.153905 0.154473 0.158858 0.145200 0.160741 0.160434 0.163538 0.261949 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 Cl F O O O N 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 H 17.0695 9.2042 8.5245 8.2864 8.4693 6.9955 5.9005 5.9705 5.5047 6.3032 6.0665 5.5901 6.2267 6.2048 5.8989 6.1348 6.1755 6.1697 5.7519 6.1775 6.1918 6.1164 0.8809 0.8895 0.8979 0.8945 0.8634 0.8461 0.8455 0.8411 0.8548 0.8393 0.8396 0.8365 0.7381 17.0000 9.0000 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 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 -0.0695 -0.2042 -0.5245 -0.2864 -0.4693 0.0045 0.0995 0.0295 0.4953 -0.3032 -0.0665 0.4099 -0.2267 -0.2048 0.1011 -0.1348 -0.1755 -0.1697 0.2481 -0.1775 -0.1918 -0.1164 0.1191 0.1105 0.1021 0.1055 0.1366 0.1539 0.1545 0.1589 0.1452 0.1607 0.1604 0.1635 0.2619 1.2327 1.0933 1.9718 2.2147 2.0178 3.0016 3.7306 3.6903 3.9270 3.9603 3.5453 4.2097 4.0767 3.9511 3.7810 3.8730 3.9188 3.9615 4.0424 3.9213 3.9371 3.8712 1.0032 1.0079 1.0154 0.9990 1.0350 1.0057 0.9966 1.0003 1.0169 0.9918 0.9921 0.9875 0.9909 1.2327 1.0933 1.9718 2.2147 2.0178 3.0016 3.7306 3.6903 3.9270 3.9603 3.5453 4.2097 4.0767 3.9511 3.7810 3.8730 3.9188 3.9615 4.0424 3.9213 3.9371 3.8712 1.0032 1.0079 1.0154 0.9990 1.0350 1.0057 0.9966 1.0003 1.0169 0.9918 0.9921 0.9875 0.9909 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0468 1.0792 1.7869 1.2743 0.9239 1.9301 0.8969 0.8502 1.2473 0.9417 0.9183 0.9704 1.4337 1.3590 0.8904 0.9907 0.9852 0.9853 1.3122 1.3587 1.4025 0.9624 1.4073 0.9870 1.3392 1.4283 0.9775 1.4517 0.9865 1.4570 0.9897 1.4026 0.9837 1.4033 0.9837 0.9776 0 14 1 18 2 8 3 11 3 34 4 11 5 6 5 7 5 8 6 9 6 11 6 22 7 12 7 13 8 10 9 23 9 24 9 25 10 16 10 17 12 14 12 26 13 15 13 27 14 18 15 18 15 28 16 19 16 29 17 20 17 30 19 21 19 31 20 21 20 32 21 33 -0.019366945 -1458.171623225864 14.46719 -14.78415 -0.31696 -14.69802 15.54739 0.84937 -9.95362 8.74342 -1.21020 1.51211 3.84349