Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 33 34 35 36 37 38 Cl S 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 H H H H H 1 2 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 6 6 6 6 6 305.6946999999998 AuxInfo=1/0/N:14,15,21,17,12,13,19,20,18,7,8,9,16,10,11,6,1,5,4,3,2/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:39nClSOO1NC3CC3C3C3C3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s2s7;s4s5;s8;s9;s8;s9;s3s10;s12s13;s1s11;s16;s2s19;s3;s7;s7;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s18;s19;s20;s21;s21;s21;/rC:3.8549,-1.1238,-.3456;-2.547,.207,-1.209;-2.0731,-.5791,2.5112;1.3355,-2.3955,1.6686;.572,-.8679,.1782;.783,.2906,-.619;-.7337,-1.5226,.0676;.649,1.5615,-.0521;1.0403,.1298,-1.9856;-1.8664,-.5607,.1683;1.5145,-1.3989,1.0052;.802,2.6735,-.8738;1.1793,1.2654,-2.7728;.3553,1.7799,1.4045;1.141,-1.2261,-2.6203;-2.4783,-.1232,1.3124;1.0633,2.5305,-2.2233;2.8535,-.6781,1.0647;-3.5082,.829,1.0685;-3.6474,1.0933,-.2606;-2.7949,-.1696,3.6451;-.8009,-2.257,.868;-.7894,-2.0779,-.8726;.7038,3.6634,-.4444;1.3855,1.1534,-3.8302;.1664,.8591,1.9489;1.1843,2.2952,1.8952;-.5266,2.4107,1.5213;1.7756,-1.1891,-3.5048;1.5587,-1.973,-1.9489;.1605,-1.5815,-2.9468;1.1768,3.4057,-2.8494;2.7695,.4058,1.0751;3.3744,-1.0131,1.9577;-4.1209,1.2922,1.8278;-4.3531,1.7665,-.72;-2.7387,.9125,3.8012;-2.3408,-.665,4.5001;-3.8481,-.4623,3.5919; 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 1231 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 925 ENuc 2086.1379326446 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 3.020e-06 Time for diagonalization 0.194 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.288 sec Total time needed 0.487 sec 17 16 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 1 1 1 1 1 305.6946999999998 AuxInfo=1/0/N:14,15,21,17,12,13,19,20,18,7,8,9,16,10,11,6,1,5,4,3,2/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:39nClSOO1NC3CC3C3C3C3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s2s7;s4s5;s8;s9;s8;s9;s3s10;s12s13;s1s11;s16;s2s19;s3;s7;s7;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s18;s19;s20;s21;s21;s21;/rC:3.8549,-1.1238,-.3456;-2.547,.207,-1.209;-2.0731,-.5791,2.5112;1.3355,-2.3955,1.6686;.572,-.8679,.1782;.783,.2906,-.619;-.7337,-1.5226,.0676;.649,1.5615,-.0521;1.0403,.1298,-1.9856;-1.8664,-.5607,.1683;1.5145,-1.3989,1.0052;.802,2.6735,-.8738;1.1793,1.2654,-2.7728;.3553,1.7799,1.4045;1.141,-1.2261,-2.6203;-2.4783,-.1232,1.3124;1.0633,2.5305,-2.2233;2.8535,-.6781,1.0647;-3.5082,.829,1.0685;-3.6474,1.0933,-.2606;-2.7949,-.1696,3.6451;-.8009,-2.257,.868;-.7894,-2.0779,-.8726;.7038,3.6634,-.4444;1.3855,1.1534,-3.8302;.1664,.8591,1.9489;1.1843,2.2952,1.8952;-.5266,2.4107,1.5213;1.7756,-1.1891,-3.5048;1.5587,-1.973,-1.9489;.1605,-1.5815,-2.9468;1.1768,3.4057,-2.8494;2.7695,.4058,1.0751;3.3744,-1.0131,1.9577;-4.1209,1.2922,1.8278;-4.3531,1.7665,-.72;-2.7387,.9125,3.8012;-2.3408,-.665,4.5001;-3.8481,-.4623,3.5919; 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 4 305.6946999999998 AuxInfo=1/0/N:14,15,21,17,12,13,19,20,18,7,8,9,16,10,11,6,1,5,4,3,2/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:39nClSOO1NC3CC3C3C3C3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s2s7;s4s5;s8;s9;s8;s9;s3s10;s12s13;s1s11;s16;s2s19;s3;s7;s7;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s18;s19;s20;s21;s21;s21;/rC:3.8549,-1.1238,-.3456;-2.547,.207,-1.209;-2.0731,-.5791,2.5112;1.3355,-2.3955,1.6686;.572,-.8679,.1782;.783,.2906,-.619;-.7337,-1.5226,.0676;.649,1.5615,-.0521;1.0403,.1298,-1.9856;-1.8664,-.5607,.1683;1.5145,-1.3989,1.0052;.802,2.6735,-.8738;1.1793,1.2654,-2.7728;.3553,1.7799,1.4045;1.141,-1.2261,-2.6203;-2.4783,-.1232,1.3124;1.0633,2.5305,-2.2233;2.8535,-.6781,1.0647;-3.5082,.829,1.0685;-3.6474,1.0933,-.2606;-2.7949,-.1696,3.6451;-.8009,-2.257,.868;-.7894,-2.0779,-.8726;.7038,3.6634,-.4444;1.3855,1.1534,-3.8302;.1664,.8591,1.9489;1.1843,2.2952,1.8952;-.5266,2.4107,1.5213;1.7756,-1.1891,-3.5048;1.5587,-1.973,-1.9489;.1605,-1.5815,-2.9468;1.1768,3.4057,-2.8494;2.7695,.4058,1.0751;3.3744,-1.0131,1.9577;-4.1209,1.2922,1.8278;-4.3531,1.7665,-.72;-2.7387,.9125,3.8012;-2.3408,-.665,4.5001;-3.8481,-.4623,3.5919; -1684.21661333 2086.13793264 -3770.35454597 -6457.28112866 2686.92658268 -3363.50725533 1679.29064200 2.00293336 84.999983504202 84.999983504202 169.999967008405 -121.111545557697 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2764.9152 -2421.2338 -524.4012 -522.3705 -393.3823 -282.5642 -281.4446 -281.3548 -281.2448 -280.8266 -280.7484 -280.5996 -280.3024 -280.1823 -280.1440 -279.9578 -279.8203 -279.6960 -279.6758 -279.6057 -279.5212 -260.1787 -219.7366 -199.0234 -198.7732 -198.7677 -164.0364 -163.9225 -163.8846 -32.6473 -31.7165 -29.2190 -27.4334 -26.7004 -26.5287 -24.7959 -24.3234 -23.8450 -23.5927 -22.6719 -22.3581 -21.9089 -21.7176 -21.1366 -19.9160 -18.9390 -18.6826 -18.1404 -17.9921 -17.4687 -16.7657 -16.4305 -16.1535 -15.8771 -15.7215 -15.4491 -14.9758 -14.8804 -14.6406 -14.5828 -14.4952 -14.4170 -14.0911 -13.8572 -13.8127 -13.7929 -13.6632 -13.3368 -12.9340 -12.8239 -12.7101 -12.3664 -12.0598 -12.0440 -11.9346 -11.8544 -11.6998 -11.0745 -10.7365 -9.9010 -9.4695 -9.1761 -9.0128 -8.9284 -8.2400 1.2709 1.5398 1.6370 1.9232 2.5834 2.9225 3.3228 3.5971 3.6467 3.7793 3.9325 4.1615 4.3573 4.4611 4.6527 4.6701 4.8454 4.9546 5.1314 5.1857 5.2819 5.3999 5.5652 5.6341 5.6905 5.9534 5.9703 6.1526 6.3269 6.6396 6.6522 6.7854 6.9539 7.1151 7.2565 7.6166 7.6579 7.8634 7.9995 8.0594 8.2290 8.2493 8.2962 8.5830 8.7699 9.0554 9.0949 9.2526 9.3744 9.4357 9.5638 9.6640 9.8755 9.9210 10.0499 10.1618 10.3000 10.4839 10.5686 10.7476 10.7760 10.9987 11.2448 11.4394 11.5720 11.6562 11.6738 11.7659 11.9784 12.0845 12.1477 12.3074 12.3351 12.4745 12.6093 12.6951 12.7814 12.8528 13.0262 13.0549 13.1578 13.2456 13.3831 13.4938 13.7052 13.7266 13.7627 13.8617 13.9383 14.0606 14.1630 14.2023 14.3050 14.3925 14.5537 14.8219 14.8685 14.9015 15.0794 15.2472 15.3748 15.5464 15.6840 15.8168 15.8935 15.9557 16.0817 16.1742 16.3006 16.4957 16.6113 16.8052 16.9779 17.1513 17.2462 17.3611 17.5788 17.9004 17.9403 18.1635 18.2510 18.3524 18.4117 18.7372 18.9224 19.2376 19.2554 19.4789 19.5585 19.8775 20.0145 20.2647 20.3702 20.4542 20.6144 20.7629 20.9065 21.1624 21.2439 21.4198 21.5588 21.8861 21.8973 22.2217 22.2520 22.5491 22.6787 22.7008 22.8657 22.9367 23.2018 23.2699 23.3751 23.7511 23.8629 24.0609 24.3353 24.4332 24.6573 24.8474 24.8594 25.2445 25.3324 25.5540 25.7416 25.8256 26.1430 26.4250 26.7689 26.8523 26.8877 27.0372 27.1957 27.2179 27.3684 27.6570 27.8846 28.1154 28.1427 28.3595 28.4501 28.6806 28.8179 29.2067 29.3150 29.3591 29.6058 29.8201 29.9345 30.1000 30.1460 30.3131 30.3659 30.6945 30.9170 30.9469 31.0404 31.2704 31.3725 31.5393 31.6336 31.9221 31.9888 32.1178 32.2128 32.3842 32.5076 32.9461 33.0239 33.1871 33.3442 33.8257 33.9012 34.0526 34.0965 34.2671 34.5190 34.6437 34.9397 35.0418 35.2147 35.3668 35.4958 35.7540 36.0070 36.0513 36.2190 36.5166 36.7375 36.9938 37.1236 37.1847 37.1875 37.3571 37.5647 37.8903 37.9738 38.1660 38.3529 38.5723 38.6644 38.8711 39.0625 39.2398 39.4132 39.8050 39.8792 39.9278 40.2574 40.3044 40.3613 40.4570 40.5331 41.0238 41.3186 41.4847 41.5361 41.7410 41.8845 42.0768 42.1452 42.3234 42.4080 42.5220 42.6785 42.9695 43.1976 43.2478 43.4441 43.5263 43.7220 43.9825 44.1616 44.1912 44.3090 44.5948 44.6213 44.7920 44.9531 45.0624 45.3949 45.4287 45.5183 45.9401 46.0215 46.2537 46.3044 46.3811 46.4854 47.0712 47.2127 47.3345 47.5760 47.7717 48.1898 48.3175 48.7267 48.8663 48.9219 49.0240 49.1726 49.3858 49.6160 49.8511 50.1259 50.4113 50.8838 50.9566 51.2961 51.5404 51.7360 51.8211 52.1073 52.2018 52.6506 52.8262 53.0738 53.1672 53.2234 53.5426 53.7935 53.8928 53.9435 54.4151 54.5147 54.7116 54.9716 55.2234 55.3959 55.7655 55.9383 56.0822 56.6985 56.7163 56.9556 57.2811 57.5265 57.6509 58.0982 58.2370 58.4686 58.6418 58.9884 59.1407 59.4454 59.5900 59.8329 60.1374 60.4005 60.5455 60.8257 60.9712 61.4927 61.6653 61.9006 62.1162 62.4843 62.6068 62.9579 63.1016 63.1297 63.5479 63.9635 64.0251 64.1772 64.2195 64.5760 64.8570 64.9429 65.2376 65.6031 65.9008 66.1267 66.3214 66.6033 67.1235 67.2083 67.4763 67.7377 67.9974 68.2705 68.6339 69.0452 69.1083 69.7036 70.2866 70.3307 70.8223 71.1341 71.3695 71.6500 71.9952 72.0352 72.3183 72.6778 72.9763 73.2345 73.3946 73.6409 73.9696 74.1149 74.2941 74.4819 74.7138 74.7568 75.0742 75.3408 75.5449 75.8599 76.1572 76.2070 76.5648 76.6852 76.9840 77.0094 77.3327 77.5228 77.5762 78.1740 78.2301 78.4849 78.5448 78.6998 78.8331 79.1738 79.4108 79.6148 79.7155 80.0014 80.1487 80.4936 80.6842 80.8418 80.9856 81.0626 81.2475 81.3798 81.6116 81.8332 81.9422 82.2034 82.3772 82.4395 82.6939 82.8434 83.0543 83.2788 83.4555 83.5994 83.7263 84.0027 84.1517 84.2811 84.3344 84.5347 84.8040 85.0489 85.2197 85.3988 85.4973 85.6170 85.9266 86.0835 86.3463 86.4077 86.5273 86.7679 86.9275 87.0136 87.2534 87.4520 87.5313 87.5923 87.6654 88.0334 88.2092 88.4905 88.6204 88.7403 88.9996 89.2114 89.2644 89.6175 89.7732 90.0206 90.1361 90.2242 90.4140 90.4997 90.6512 90.7349 90.8586 91.1208 91.2622 91.3531 91.6471 91.7512 91.8502 92.0356 92.1685 92.2943 92.5495 92.6712 92.7634 93.0717 93.1112 93.2068 93.5719 93.6290 93.9186 93.9520 94.2809 94.6251 94.7809 94.8587 95.1442 95.3219 95.3695 95.5993 95.7575 95.8345 96.1168 96.2538 96.3964 96.4979 96.6586 96.7870 96.8748 97.2032 97.3573 97.5672 97.7804 97.9126 98.0171 98.2138 98.3790 98.6201 98.6559 98.7271 98.8721 98.9752 99.1025 99.2384 99.6010 99.8667 100.0689 100.3512 100.3910 100.5789 100.7449 100.8222 101.2625 101.4270 101.5204 101.7233 101.8993 102.1288 102.3676 102.4569 102.8369 103.0247 103.0804 103.4289 103.7829 103.8747 104.0915 104.3023 104.4757 104.8064 105.1283 105.2665 105.4983 105.6790 105.8767 105.8800 106.1390 106.2428 106.2856 106.4728 106.6539 106.8440 107.2022 107.4177 107.5444 107.6776 107.8611 108.0858 108.1745 108.7609 108.8766 109.0397 109.2007 109.3616 109.8937 110.0654 110.0960 110.1174 110.6164 110.7406 110.8355 111.0235 111.2784 111.4051 111.7283 111.8137 112.1078 112.5367 112.6877 112.9994 113.0732 113.2748 113.5154 113.6006 113.9160 114.1071 114.2211 114.5052 114.5730 114.7091 114.9090 115.1610 115.2921 115.7567 115.7850 116.0503 116.1234 116.3500 116.3914 116.5344 116.7766 117.1258 117.2394 117.4777 117.6465 117.7606 117.8300 118.1974 118.4025 118.5580 118.7175 119.1270 119.2974 119.6226 119.6891 119.8902 120.1511 120.3860 120.4438 120.6849 120.8182 121.2499 121.2723 121.6104 121.8008 121.9114 122.0179 122.6699 122.8057 123.2650 123.4438 123.9727 124.3527 124.4297 124.8601 125.2730 125.3188 125.7749 125.9994 126.1803 126.7615 126.8683 127.0473 127.5678 127.6539 128.0626 128.8016 128.8783 129.6937 129.8385 130.1707 130.6749 130.6886 130.7464 131.0669 131.1589 131.6188 132.1388 132.3529 132.5214 133.0339 133.2413 133.3309 133.6623 134.0554 134.2858 134.7132 134.9162 135.1826 135.7386 136.0793 136.2781 136.6720 136.8556 137.3811 137.6897 138.1598 138.4859 138.6736 138.8833 139.2899 139.5570 139.8332 140.1530 140.5787 140.9273 141.1731 141.3393 141.6146 141.8685 142.1885 142.6485 143.3181 143.6242 143.8048 144.5182 144.7559 144.7950 144.8776 145.0951 145.5230 145.6489 145.6829 146.0825 146.3638 146.6171 146.7403 147.1792 147.3290 147.7721 148.4275 148.6965 148.9511 149.0757 149.4426 149.6774 150.1853 150.4277 150.6234 150.8374 151.0611 151.4101 151.7803 152.1139 152.2946 152.8054 153.1296 153.5758 154.0990 154.5229 154.6529 155.1500 155.2611 155.4923 155.6986 156.0662 156.8539 157.3552 157.7019 158.0546 158.5378 159.1112 159.3514 159.9554 160.3551 160.9390 162.0257 162.1878 163.5229 163.9778 164.8140 166.2240 166.7684 167.7515 168.6591 170.2128 170.8604 172.5351 175.4492 177.9444 178.7597 178.9256 180.7100 183.5813 184.4668 186.4214 188.0436 188.2035 188.7021 189.4143 189.8657 191.2084 192.2528 194.7122 196.9168 198.0098 202.2796 205.7572 207.6091 223.6008 224.1801 226.1741 226.5707 228.4327 247.1699 262.1654 262.6481 296.6871 298.5414 311.1967 563.6135 616.3005 622.3122 627.8868 630.8153 633.4988 634.5840 635.6348 636.6135 637.2529 639.2789 641.9204 644.5583 646.7101 647.8074 650.1391 658.3524 699.7120 907.4584 1199.3110 1211.4738 -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 35 36 37 38 Cl S 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 H H H H H -0.129433 0.057149 -0.295154 -0.378835 0.009826 0.030379 -0.104519 -0.112378 -0.128024 0.013714 0.234075 -0.048759 -0.023708 -0.340304 -0.284853 0.174393 -0.152874 -0.063764 -0.214469 -0.146457 -0.154093 0.124776 0.127870 0.109383 0.104897 0.108022 0.117055 0.109655 0.097600 0.108212 0.094384 0.123403 0.118938 0.143472 0.118748 0.126594 0.095943 0.122051 0.107085 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 Cl S 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 H H H H H 17.1294 15.9429 8.2952 8.3788 6.9902 5.9696 6.1045 6.1124 6.1280 5.9863 5.7659 6.0488 6.0237 6.3403 6.2849 5.8256 6.1529 6.0638 6.2145 6.1465 6.1541 0.8752 0.8721 0.8906 0.8951 0.8920 0.8829 0.8903 0.9024 0.8918 0.9056 0.8766 0.8811 0.8565 0.8813 0.8734 0.9041 0.8779 0.8929 17.0000 16.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1294 0.0571 -0.2952 -0.3788 0.0098 0.0304 -0.1045 -0.1124 -0.1280 0.0137 0.2341 -0.0488 -0.0237 -0.3403 -0.2849 0.1744 -0.1529 -0.0638 -0.2145 -0.1465 -0.1541 0.1248 0.1279 0.1094 0.1049 0.1080 0.1171 0.1097 0.0976 0.1082 0.0944 0.1234 0.1189 0.1435 0.1187 0.1266 0.0959 0.1221 0.1071 1.1448 2.7817 2.0656 2.1354 2.8741 3.6133 3.7504 3.8009 3.8183 3.6112 4.1869 3.8963 3.8666 3.9595 3.9393 3.8682 4.0244 3.9616 3.9516 4.0480 3.9101 1.0519 1.0001 1.0049 1.0080 1.0106 0.9922 0.9948 1.0051 1.0115 0.9953 1.0005 1.0081 1.0093 1.0110 1.0039 0.9834 0.9975 0.9863 1.1448 2.7817 2.0656 2.1354 2.8741 3.6133 3.7504 3.8009 3.8183 3.6112 4.1869 3.8963 3.8666 3.9595 3.9393 3.8682 4.0244 3.9616 3.9516 4.0480 3.9101 1.0519 1.0001 1.0049 1.0080 1.0106 0.9922 0.9948 1.0051 1.0115 0.9953 1.0005 1.0081 1.0093 1.0110 1.0039 0.9834 0.9975 0.9863 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0141 1.1885 1.3311 1.0768 0.9363 1.9947 0.8875 0.8727 1.1914 1.3449 1.3670 0.8562 0.9815 1.0338 1.4268 0.9103 1.4122 0.9353 1.5107 0.9717 1.4513 0.9690 1.4349 0.9672 1.0231 0.9835 0.9862 0.9885 1.0139 0.9835 1.2294 0.9760 0.9800 0.9842 1.6544 0.9691 0.9565 0.9793 0.9876 0.9813 0 17 1 9 1 19 2 15 2 20 3 10 4 5 4 6 4 10 5 7 5 8 6 9 6 21 6 22 7 11 7 13 8 12 8 14 9 15 10 17 11 16 11 23 12 16 12 24 13 25 13 26 13 27 14 28 14 29 14 30 15 18 16 31 17 32 17 33 18 19 18 34 19 35 20 36 20 37 20 38 -0.025436527 -1684.242049855374 -10.14695 9.00856 -1.13839 8.36309 -6.83318 1.52992 5.86735 -5.72883 0.13852 1.91201 4.85994