Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S P O O 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 1 1 2 2 3 4 4 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 6 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.9963,.6728,-2.6509;-5.3791,.0068,.3749;1.2291,-1.421,-.9872;1.593,-.2821,2.228;1.5265,.1354,.3521;.3401,1.1665,-.1059;2.7719,.9359,-.2393;1.6897,-2.9007,-.0182;3.1133,-3.3749,-.2554;4.1827,-2.3975,.203;-.9833,.8667,.035;3.5417,1.8469,.5605;-1.7423,.6238,-1.1053;-1.5946,.8493,1.2791;2.7897,3.1145,.8969;-3.0988,.3613,-1.0049;-2.9486,.5837,1.3905;-3.6903,.3374,.2469;.9703,-3.6574,-.3333;1.5002,-2.6894,1.0355;3.2247,-4.3211,.2827;3.2489,-3.6089,-1.3137;4.1619,-1.4807,-.386;4.0509,-2.1253,1.2505;5.175,-2.8337,.0913;3.8714,1.3382,1.4692;4.4202,2.0643,-.0452;-1.0052,1.0474,2.1631;1.9579,2.9225,1.5738;3.465,3.8101,1.3958;2.4044,3.6006,.0017;-3.6814,.1749,-1.8957;-3.4211,.5692,2.3621; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 823 ENuc 2149.6895367763 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 8.321e-06 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.171 sec Total time needed 0.443 sec 17 17 16 16 15 8 8 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 1 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.9963,.6728,-2.6509;-5.3791,.0068,.3749;1.2291,-1.421,-.9872;1.593,-.2821,2.228;1.5265,.1354,.3521;.3401,1.1665,-.1059;2.7719,.9359,-.2393;1.6897,-2.9007,-.0182;3.1133,-3.3749,-.2554;4.1827,-2.3975,.203;-.9833,.8667,.035;3.5417,1.8469,.5605;-1.7423,.6238,-1.1053;-1.5946,.8493,1.2791;2.7897,3.1145,.8969;-3.0988,.3613,-1.0049;-2.9486,.5837,1.3905;-3.6903,.3374,.2469;.9703,-3.6574,-.3333;1.5002,-2.6894,1.0355;3.2247,-4.3211,.2827;3.2489,-3.6089,-1.3137;4.1619,-1.4807,-.386;4.0509,-2.1253,1.2505;5.175,-2.8337,.0913;3.8714,1.3382,1.4692;4.4202,2.0643,-.0452;-1.0052,1.0474,2.1631;1.9579,2.9225,1.5738;3.465,3.8101,1.3958;2.4044,3.6006,.0017;-3.6814,.1749,-1.8957;-3.4211,.5692,2.3621; 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 4 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.9963,.6728,-2.6509;-5.3791,.0068,.3749;1.2291,-1.421,-.9872;1.593,-.2821,2.228;1.5265,.1354,.3521;.3401,1.1665,-.1059;2.7719,.9359,-.2393;1.6897,-2.9007,-.0182;3.1133,-3.3749,-.2554;4.1827,-2.3975,.203;-.9833,.8667,.035;3.5417,1.8469,.5605;-1.7423,.6238,-1.1053;-1.5946,.8493,1.2791;2.7897,3.1145,.8969;-3.0988,.3613,-1.0049;-2.9486,.5837,1.3905;-3.6903,.3374,.2469;.9703,-3.6574,-.3333;1.5002,-2.6894,1.0355;3.2247,-4.3211,.2827;3.2489,-3.6089,-1.3137;4.1619,-1.4807,-.386;4.0509,-2.1253,1.2505;5.175,-2.8337,.0913;3.8714,1.3382,1.4692;4.4202,2.0643,-.0452;-1.0052,1.0474,2.1631;1.9579,2.9225,1.5738;3.465,3.8101,1.3958;2.4044,3.6006,.0017;-3.6814,.1749,-1.8957;-3.4211,.5692,2.3621; -2636.99181726 2149.68953678 -4786.68135403 -7911.16738278 3124.48602874 -5268.05211243 2631.06029518 2.00225442 89.000074335100 89.000074335100 178.000148670200 -154.163204693842 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4371 -2765.3754 -2420.8388 -2419.5083 -2103.3089 -524.9015 -524.5235 -282.0975 -281.8475 -281.7830 -281.5092 -280.7404 -280.4966 -280.3779 -280.3506 -279.8420 -279.6054 -279.2818 -260.7062 -260.6469 -219.3839 -218.0929 -199.5477 -199.4841 -199.3045 -199.2927 -199.2449 -199.2381 -184.5790 -163.6916 -163.6048 -163.4694 -162.4016 -162.2440 -162.2410 -134.3251 -134.2954 -134.2629 -33.2171 -32.0401 -28.2141 -27.2468 -25.9985 -25.7364 -24.6244 -23.9002 -23.7976 -23.3123 -22.8402 -21.4719 -20.9016 -20.4757 -19.8598 -19.0950 -18.5979 -17.5065 -16.9666 -16.7645 -16.4281 -16.0219 -15.6696 -15.3966 -15.3255 -14.8911 -14.8856 -14.7635 -14.2014 -14.1261 -13.9628 -13.5912 -13.5136 -13.2278 -13.0318 -12.7848 -12.4673 -12.3954 -12.1896 -11.9135 -11.7724 -11.5183 -11.5009 -11.3985 -11.2867 -10.9627 -9.9335 -9.6239 -9.3608 -9.1965 -9.0013 1.0287 1.1618 1.7153 2.3805 2.6337 2.9424 3.1558 3.5025 3.6438 3.7819 3.8882 4.1280 4.3573 4.4448 4.4924 4.7031 4.7409 4.9558 5.1225 5.3251 5.4212 5.6048 5.6658 5.7510 5.8213 5.9042 6.0665 6.2831 6.4594 6.7455 7.0075 7.1017 7.2072 7.4313 7.5967 7.6610 7.8705 8.0250 8.1278 8.1925 8.2645 8.4110 8.5852 8.6740 8.7462 8.8413 9.0666 9.2674 9.3365 9.5145 9.6840 9.7486 9.8271 9.9529 10.1146 10.3211 10.6812 10.8044 10.9207 11.1783 11.2798 11.3957 11.4710 11.6586 11.7084 11.9139 12.0720 12.2233 12.3547 12.3955 12.5037 12.7243 12.8584 12.9585 13.1072 13.1535 13.1885 13.3782 13.5447 13.6180 13.6675 13.7936 13.8643 13.9508 14.1156 14.2548 14.3981 14.4230 14.5052 14.6537 14.6719 14.8112 14.9578 14.9593 15.2082 15.2593 15.3101 15.5034 15.7040 15.8880 16.2551 16.3719 16.5985 16.8108 16.9260 17.0425 17.1058 17.2220 17.3195 17.6233 17.7295 18.0339 18.0869 18.2303 18.3735 18.5752 18.7333 18.8406 19.0899 19.2709 19.3565 19.5284 19.8705 20.1816 20.4236 20.5199 20.8318 20.9052 21.0996 21.4849 21.5879 21.7472 21.8653 22.0865 22.2388 22.3751 22.5761 22.8788 23.0673 23.2676 23.3335 23.6008 23.7604 23.9164 24.2095 24.5938 24.7081 24.7644 24.9591 25.0667 25.4569 25.7966 25.9846 26.0464 26.1268 26.3719 26.4968 26.6495 26.9601 27.3767 27.5678 27.5946 27.7472 27.7669 27.9638 28.0586 28.2434 28.4196 28.5527 28.8020 28.9578 29.0811 29.4200 29.7155 29.8867 30.1165 30.3515 30.7200 30.7609 30.8892 31.0089 31.1626 31.5551 31.8043 31.8547 32.0820 32.2135 32.4835 32.6090 32.8786 32.9688 33.1281 33.3294 33.7245 34.1401 34.3582 34.4155 34.5979 34.8653 35.0542 35.2019 35.3505 35.4730 35.5729 35.8292 35.9918 36.4628 36.6982 36.8754 37.0507 37.3997 37.5412 37.7225 37.9841 38.2190 38.4265 38.6583 38.7459 39.0854 39.1731 39.2985 39.6254 39.7581 40.1307 40.6413 40.6706 40.7683 40.9779 41.0793 41.1697 41.3553 41.5275 41.5927 41.9648 42.0234 42.2082 42.2255 42.4736 42.6257 42.8764 43.0028 43.1204 43.2465 43.4319 43.7370 43.8247 44.0961 44.3459 44.5178 44.7909 44.9643 45.0842 45.0937 45.3354 45.3767 45.6233 45.9047 45.9628 46.2486 46.3449 46.4864 46.6537 46.7723 46.8138 47.0487 47.2825 47.4810 47.6583 47.7629 48.1018 48.2545 48.4311 48.6279 48.9169 49.0992 49.3645 49.5077 49.8279 50.3789 50.5021 50.7179 50.9059 50.9785 51.2763 51.3589 51.5734 51.8172 52.0671 52.1131 52.2430 52.4737 52.6869 52.9422 53.2780 53.3528 53.7776 53.8287 54.1884 54.5129 54.5678 54.9186 55.2220 55.4162 55.8789 55.9099 56.2531 56.3854 56.7228 56.9314 57.1627 57.5483 57.5934 57.8741 58.0124 58.1128 58.4431 58.7952 59.0743 59.3036 59.3716 59.4663 59.7690 59.8537 59.9665 60.1894 60.4017 60.5205 60.8211 61.0139 61.3411 61.7336 61.7971 62.4415 62.6814 62.8697 62.9430 63.3372 63.5450 63.7561 63.9147 64.5535 64.5790 64.6717 65.0202 65.2312 65.3825 65.5973 65.6949 65.9709 66.2398 66.3303 66.5879 67.2852 67.3896 67.6014 68.0689 68.2072 68.4027 68.6019 68.9938 69.4334 69.7358 70.2944 70.5318 70.6774 71.1270 71.3172 71.6439 71.8732 72.2959 73.1961 73.4446 73.5509 73.8042 73.9256 74.1031 74.2692 74.3770 74.6558 75.1887 75.5876 76.0643 76.2684 76.7410 77.1191 77.4626 77.9513 78.0377 78.2650 78.5303 78.8004 79.0429 79.0764 79.3519 79.6298 79.8013 80.2840 80.5133 80.6348 80.7001 81.1536 81.2116 81.3904 81.5671 81.8817 81.9218 82.0805 82.4173 82.7689 83.0478 83.2060 83.3446 83.4092 83.5626 83.6943 84.1096 84.3770 84.5798 84.7230 84.8075 85.1760 85.3148 85.3910 85.7340 85.9397 86.1534 86.4954 86.7041 86.8317 87.0804 87.1087 87.4774 87.6340 88.0831 88.2096 88.3779 88.4014 88.6219 88.7481 89.0162 89.1051 89.2769 89.4057 89.5149 89.8867 90.0397 90.1467 90.2221 90.4859 90.6399 90.9726 91.5675 91.6791 92.0517 92.2225 92.8225 93.1572 93.3135 93.4650 93.9771 94.1183 94.5388 94.5863 95.0702 95.2575 95.4905 95.5868 95.8885 96.0876 96.6991 96.8611 97.2477 97.6703 97.7708 98.0264 98.0889 98.5027 98.5828 98.7435 98.8827 99.2117 99.5708 99.8432 100.0834 100.1947 100.3632 100.6390 100.7300 100.9973 101.1536 102.0970 102.1041 102.2370 102.4799 102.7104 102.7952 103.1700 103.5471 103.9546 104.1848 104.4504 104.7571 104.9155 105.0972 105.3530 105.4867 106.0127 106.1021 106.5359 106.8070 107.0273 107.3929 107.5100 107.7416 107.8463 108.0482 108.5615 108.9336 109.4635 109.7569 109.8483 110.1387 110.2608 110.6041 110.9175 111.0795 111.1480 111.6132 111.7399 112.2533 112.3400 112.5354 112.7374 112.8006 113.0886 113.3155 113.6769 113.8408 114.1601 114.3366 114.4768 114.7698 114.9558 115.1242 115.2796 115.4483 116.3833 116.7136 116.8400 117.0581 117.2588 117.5429 117.7868 118.1326 118.4081 118.6860 119.1229 119.1662 119.3366 119.6152 119.8708 120.1454 120.2376 120.8531 120.9690 121.0399 121.2463 121.5343 122.0883 122.4162 122.7314 123.2445 123.7406 125.4570 125.4854 126.0071 126.1058 126.4425 126.9141 127.2044 128.0641 128.2528 128.4925 128.9054 129.2537 129.6201 130.2592 130.3756 131.2956 131.6916 132.1804 132.4377 132.9754 133.0806 133.4295 133.5126 133.6607 133.9788 134.5574 134.8922 134.9779 135.2106 135.9169 136.3689 137.0171 137.5932 137.7336 138.0635 138.2540 141.1488 141.4607 141.6048 141.7668 142.1928 142.7562 143.1581 143.3971 143.6638 144.0808 144.8189 145.2050 145.6102 146.7367 146.9465 147.0841 147.5110 147.9740 148.0651 148.1367 148.4789 148.8131 149.1362 149.3342 149.9467 150.4431 150.5149 150.8622 151.1077 151.4839 151.6628 151.8891 152.0975 152.9930 153.3495 153.4224 154.2251 154.6396 154.7251 155.1930 155.6446 156.4842 156.5402 156.7995 157.4024 157.6616 157.8828 158.3759 159.0266 159.9679 161.3243 162.5293 163.3587 165.8142 167.1269 168.5466 169.0880 170.0837 171.6598 174.6857 178.8228 180.6954 182.8954 183.7145 184.5340 185.7857 187.2026 187.9157 188.1009 188.5878 189.5384 190.0676 190.5057 190.9941 191.6289 191.7374 193.5393 195.0160 196.7791 197.4487 200.2407 200.8193 211.4044 219.0621 221.5498 222.5230 222.8463 223.4053 223.4793 223.8551 227.3228 227.7618 229.0429 229.2830 230.4714 247.7760 248.1405 248.9338 256.0057 259.2656 262.2243 294.8542 295.5518 297.3315 298.4259 312.2410 313.1758 429.9383 522.9317 531.1506 609.6275 622.2957 630.2190 631.4044 633.8925 634.6644 636.5274 640.2674 646.5107 647.1968 649.4599 712.8683 715.9428 1203.6739 1207.4785 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S P O O 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 -0.048414 -0.069185 -0.135802 -0.386415 0.614525 -0.338367 -0.314791 -0.121197 -0.080345 -0.260717 0.225313 0.017423 -0.017908 -0.139744 -0.225325 -0.089766 -0.120164 0.049900 0.114932 0.118199 0.067241 0.064924 0.076730 0.082176 0.091531 0.092565 0.099823 0.134625 0.079357 0.085894 0.092840 0.116238 0.123903 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S P O O 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 17.0484 17.0692 16.1358 16.3864 14.3855 8.3384 8.3148 6.1212 6.0803 6.2607 5.7747 5.9826 6.0179 6.1397 6.2253 6.0898 6.1202 5.9501 0.8851 0.8818 0.9328 0.9351 0.9233 0.9178 0.9085 0.9074 0.9002 0.8654 0.9206 0.9141 0.9072 0.8838 0.8761 17.0000 17.0000 16.0000 16.0000 15.0000 8.0000 8.0000 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 -0.0484 -0.0692 -0.1358 -0.3864 0.6145 -0.3384 -0.3148 -0.1212 -0.0803 -0.2607 0.2253 0.0174 -0.0179 -0.1397 -0.2253 -0.0898 -0.1202 0.0499 0.1149 0.1182 0.0672 0.0649 0.0767 0.0822 0.0915 0.0926 0.0998 0.1346 0.0794 0.0859 0.0928 0.1162 0.1239 1.2637 1.2330 2.3413 2.0522 5.3855 2.1220 2.1204 3.8813 3.8710 3.9306 3.8430 3.8801 4.0289 4.0301 3.9063 4.0024 4.0245 3.9436 1.0078 1.0437 1.0106 1.0126 1.0146 1.0116 1.0100 1.0105 0.9899 1.0157 1.0205 1.0110 1.0076 1.0204 1.0107 1.2637 1.2330 2.3413 2.0522 5.3855 2.1220 2.1204 3.8813 3.8710 3.9306 3.8430 3.8801 4.0289 4.0301 3.9063 4.0024 4.0245 3.9436 1.0078 1.0437 1.0106 1.0126 1.0146 1.0116 1.0100 1.0105 0.9899 1.0157 1.0205 1.0110 1.0076 1.0204 1.0107 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1025 1.0187 1.1506 0.9567 1.8297 1.0615 1.1860 0.9119 0.8786 0.9439 0.9864 0.9719 0.9363 0.9925 1.0026 0.9872 0.9890 0.9940 1.3490 1.4184 0.9671 0.9910 0.9783 1.3935 1.4491 0.9473 0.9781 0.9852 0.9869 1.3946 0.9590 1.3976 0.9690 0 12 1 17 2 4 2 7 3 4 4 5 4 6 5 10 6 11 7 8 7 18 7 19 8 9 8 20 8 21 9 22 9 23 9 24 10 12 10 13 11 14 11 25 11 26 12 15 13 16 13 27 14 28 14 29 14 30 15 17 15 31 16 17 16 32 -0.018042077 -2637.009859335268 35.40539 -34.67592 0.72947 -5.85204 5.75836 -0.09368 9.90992 -9.76439 0.14552 0.74972 1.90564