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:-1.2247,3.0896,-.9443;-5.336,-.1232,.3258;1.9099,-1.6082,-1.3035;1.4884,-.3499,1.8686;1.6538,-.0099,-.0138;.3663,.7062,-.7264;2.7902,1.0102,-.4647;2.9168,-2.7571,-.2879;2.0689,-3.7729,.4549;2.9423,-4.7147,1.272;-.9426,.4565,-.4397;3.2896,2.0567,.4017;-1.8247,1.5301,-.528;-1.4326,-.7969,-.1043;2.3175,3.2003,.5512;-3.1791,1.3593,-.2985;-2.7843,-.979,.1369;-3.6462,.0994,.0373;3.5458,-2.179,.3889;3.5798,-3.2462,-1.0025;1.3675,-3.2531,1.1096;1.475,-4.3428,-.2624;3.524,-4.17,2.0171;2.3333,-5.4486,1.7999;3.6423,-5.2607,.6377;3.5454,1.6267,1.3717;4.2107,2.3841,-.0756;-.7723,-1.6517,-.0446;2.7991,3.9897,1.1285;2.0339,3.6164,-.4149;1.4151,2.9054,1.0864;-3.8524,2.2016,-.3771;-3.1525,-1.9616,.3956; 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 2110.1104010680 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 7.627e-06 Time for diagonalization 0.267 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.153 sec Total time needed 0.424 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:-1.2247,3.0896,-.9443;-5.336,-.1232,.3258;1.9099,-1.6082,-1.3035;1.4884,-.3499,1.8686;1.6537,-.0099,-.0138;.3663,.7062,-.7264;2.7902,1.0102,-.4647;2.9168,-2.7571,-.2879;2.0689,-3.7729,.4549;2.9423,-4.7147,1.272;-.9426,.4565,-.4397;3.2896,2.0567,.4017;-1.8247,1.5301,-.528;-1.4326,-.7969,-.1043;2.3175,3.2003,.5512;-3.1791,1.3593,-.2985;-2.7843,-.979,.1369;-3.6462,.0994,.0373;3.5458,-2.179,.3889;3.5798,-3.2462,-1.0025;1.3675,-3.2531,1.1096;1.475,-4.3428,-.2624;3.5241,-4.17,2.0171;2.3333,-5.4486,1.7999;3.6423,-5.2607,.6377;3.5454,1.6267,1.3717;4.2107,2.3841,-.0756;-.7723,-1.6517,-.0446;2.7991,3.9897,1.1285;2.0339,3.6164,-.4149;1.4151,2.9054,1.0864;-3.8524,2.2016,-.3771;-3.1525,-1.9616,.3956; 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" 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:-1.2247,3.0896,-.9443;-5.336,-.1232,.3258;1.9099,-1.6082,-1.3035;1.4884,-.3499,1.8686;1.6538,-.0099,-.0138;.3663,.7062,-.7264;2.7902,1.0102,-.4647;2.9168,-2.7571,-.2879;2.0689,-3.7729,.4549;2.9423,-4.7147,1.272;-.9426,.4565,-.4397;3.2896,2.0567,.4017;-1.8247,1.5301,-.528;-1.4326,-.7969,-.1043;2.3175,3.2003,.5512;-3.1791,1.3593,-.2985;-2.7843,-.979,.1369;-3.6462,.0994,.0373;3.5458,-2.179,.3889;3.5798,-3.2462,-1.0025;1.3675,-3.2531,1.1096;1.475,-4.3428,-.2624;3.524,-4.17,2.0171;2.3333,-5.4486,1.7999;3.6423,-5.2607,.6377;3.5454,1.6267,1.3717;4.2107,2.3841,-.0756;-.7723,-1.6517,-.0446;2.7991,3.9897,1.1285;2.0339,3.6164,-.4149;1.4151,2.9054,1.0864;-3.8524,2.2016,-.3771;-3.1525,-1.9616,.3956; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O C H 2.3800 2.4900 2.1200 1.5200 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 1865 GEPOL Volume 2540.9562 GEPOL Surface-area 1298.7650 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2636.99566659 2110.11040107 -4747.10606765 -7832.32492348 3085.21885583 -0.01648359 -5268.01065186 2631.01498528 2.00227315 89.000042780742 89.000042780742 178.000085561483 -154.152521345744 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 -2765.4991 -2765.4017 -2420.8199 -2419.5891 -2103.3702 -525.0416 -524.5222 -282.1934 -281.8061 -281.6933 -281.1965 -280.5619 -280.4218 -280.2782 -280.2615 -279.4779 -279.2419 -279.1056 -260.7673 -260.6738 -219.3693 -218.1739 -199.6077 -199.5088 -199.3679 -199.3537 -199.2733 -199.2659 -184.6378 -163.6772 -163.5885 -163.4572 -162.4823 -162.3293 -162.3186 -134.3872 -134.3524 -134.3218 -33.2718 -31.9940 -28.1904 -27.2514 -25.9642 -25.6022 -24.5145 -23.8415 -23.6314 -23.2806 -22.8637 -21.2904 -20.5324 -20.4673 -19.7424 -19.0082 -18.6179 -17.3978 -17.0138 -16.4623 -16.3331 -15.8453 -15.6355 -15.2723 -15.1663 -14.7765 -14.7217 -14.4003 -14.0930 -14.0002 -13.6344 -13.5700 -13.4973 -13.1039 -12.9842 -12.7501 -12.5433 -12.0633 -11.9662 -11.6644 -11.5786 -11.5001 -11.4841 -11.3582 -11.2818 -11.2296 -9.9146 -9.7170 -9.4753 -9.1362 -8.9014 1.0863 1.2722 1.6700 2.3914 2.6749 2.9880 3.2657 3.6359 3.7650 3.9930 4.1536 4.2173 4.4049 4.5345 4.6063 4.7513 5.1527 5.2134 5.3419 5.5050 5.6455 5.7600 5.8594 5.9421 6.0485 6.1126 6.3254 6.4124 6.5680 6.7344 7.0952 7.1271 7.4994 7.5785 7.6816 7.7892 7.9649 8.0547 8.1532 8.2797 8.3739 8.5085 8.6300 8.8395 8.9847 9.0138 9.0814 9.2664 9.3883 9.4310 9.6266 9.7342 9.8525 10.0072 10.3922 10.4114 10.6185 10.7967 10.9943 11.0711 11.2814 11.3992 11.5629 11.6597 11.8073 11.9266 12.0222 12.0553 12.1817 12.3748 12.5146 12.6071 12.9180 12.9595 13.0767 13.3428 13.3768 13.4798 13.5813 13.7191 13.8934 14.0715 14.1684 14.3060 14.3729 14.4443 14.5662 14.6458 14.7526 14.7805 14.9124 14.9919 15.0850 15.2595 15.2872 15.5302 15.6291 15.6594 15.7342 15.7974 16.1002 16.4274 16.5418 16.7026 16.7733 17.0176 17.1194 17.2225 17.4009 17.4908 17.5821 18.0195 18.0693 18.1934 18.4360 18.6314 18.7788 18.9492 19.4121 19.4810 19.5377 19.8892 19.9503 20.2139 20.3437 20.7110 20.8340 20.8391 21.0361 21.3638 21.5799 21.7102 21.8066 22.0318 22.1726 22.3948 22.4607 22.7069 23.0536 23.2908 23.3263 23.5211 23.6348 23.8703 24.1423 24.4640 24.8518 24.8930 24.9701 25.2623 25.4949 25.6414 25.7390 25.8400 25.9809 26.0563 26.3471 26.6252 26.9224 27.4094 27.4465 27.7175 27.7946 28.0357 28.1233 28.3905 28.6593 28.6964 28.8467 29.0802 29.2653 29.2987 29.7169 29.9518 30.0614 30.2577 30.3701 30.6447 30.7676 31.0097 31.1200 31.2857 31.6518 31.7204 31.9648 32.1409 32.5046 32.6160 32.7608 32.9809 33.2908 33.4392 33.5900 33.9795 34.0648 34.4145 34.5790 34.7007 34.9893 35.0516 35.2820 35.5514 35.7339 35.8393 36.0046 36.4813 36.6022 36.8062 36.8499 37.2742 37.4286 37.6789 37.7836 37.8612 38.2235 38.6010 38.7479 38.8257 38.9878 39.2803 39.4705 39.6046 39.9475 40.2168 40.7446 40.7947 40.9017 41.1092 41.2796 41.3691 41.5907 41.7331 41.8275 42.1293 42.1590 42.2699 42.4787 42.7067 42.7776 42.9365 43.0338 43.1910 43.4626 43.5070 43.6061 43.8972 43.9578 44.1691 44.3031 44.4557 44.8455 44.8930 45.0957 45.3455 45.5330 45.5959 45.7393 45.8847 45.9991 46.2034 46.3919 46.5321 46.7787 47.0480 47.1280 47.3245 47.3683 47.8572 47.9970 48.1135 48.2853 48.5218 48.7337 48.8075 49.0382 49.3609 49.6153 49.8917 50.0440 50.2915 50.7708 51.0220 51.2359 51.4454 51.6422 51.7574 51.9250 52.0078 52.1643 52.2747 52.5671 52.6311 52.8973 53.0545 53.3804 53.6053 53.7408 54.0408 54.4551 54.7741 54.9311 55.2174 55.3301 55.6451 55.7423 56.2075 56.4890 56.6568 57.1433 57.3539 57.4270 57.6842 57.8956 58.0143 58.0571 58.3403 58.4971 58.5967 59.1243 59.1896 59.3692 59.5446 59.6288 59.8085 59.9805 60.2037 60.3929 60.4865 60.7394 61.3019 61.3817 61.6379 62.1307 62.4084 62.6928 62.8311 63.1591 63.1789 63.4993 63.7122 64.1491 64.5521 64.5841 65.1178 65.1796 65.3766 65.5053 65.5676 65.7874 65.9429 66.0337 66.5247 66.6640 67.0014 67.1699 67.8531 68.0249 68.4994 68.7603 69.2662 69.4280 69.9325 70.6788 70.7636 71.1700 71.4615 71.5535 71.7870 71.9097 72.4186 72.5662 73.2467 73.5722 73.7604 73.9440 74.2000 74.8281 75.1244 75.3504 76.0016 76.0226 76.2060 76.4616 76.7030 76.7885 77.1742 77.8788 78.2727 78.6306 78.9810 79.2362 79.3321 79.6144 79.7073 79.8332 80.0830 80.2033 80.6635 80.8835 81.0077 81.1131 81.2015 81.2808 81.4958 81.6464 81.8288 81.9328 82.5321 82.9238 82.9898 83.1475 83.3760 83.5297 83.6012 83.7294 83.9783 84.1160 84.2684 84.6301 84.7829 85.0318 85.4449 85.5942 85.8577 86.0357 86.4201 86.5424 86.6847 86.9469 87.2458 87.3046 87.6668 87.8095 87.9921 88.2040 88.3553 88.5646 88.6976 88.8631 89.0687 89.4727 89.5469 89.7468 89.8115 89.9280 90.1135 90.3419 90.4552 90.7192 90.9343 91.3131 91.3899 91.8488 91.9780 92.2724 92.6705 92.8704 93.3472 93.5502 93.7476 94.3033 94.5047 94.5840 94.6428 94.8163 95.3272 95.7898 96.2106 96.4036 96.9409 96.9766 97.3025 97.3288 97.6467 97.6923 97.8700 98.1960 98.2977 98.5377 99.0916 99.2405 99.5161 99.7731 99.9590 100.2877 100.3629 100.3947 100.8882 101.4064 101.9412 102.0697 102.3165 102.4642 102.7726 102.9429 103.3837 103.8035 103.9347 104.0571 104.5060 105.1711 105.3358 105.4815 105.5552 106.0430 106.3075 106.5129 106.7456 106.9921 107.2062 107.4831 107.5414 107.9673 108.0464 108.1805 108.4586 108.9277 109.1210 109.3172 109.7942 109.8927 110.0757 110.2627 110.4010 111.0756 111.2194 111.7128 111.9285 111.9839 112.2151 112.6080 112.8121 112.9093 113.1265 113.7002 113.9041 114.0257 114.2979 114.3167 114.5189 114.6184 114.9080 114.9744 115.4159 115.4794 115.9229 116.4592 116.6005 116.8320 116.8715 117.2605 117.5782 118.1542 118.4256 118.6209 119.0183 119.1093 119.3915 119.7494 119.8290 120.1647 120.2070 120.6478 120.8090 121.3355 121.4784 121.5965 121.7686 122.5399 122.7959 123.0303 123.3353 123.9951 125.6652 126.1283 126.3178 126.5444 126.6490 127.1631 127.2557 127.9374 128.4409 128.9462 129.5515 129.7104 129.9974 130.1081 130.9156 131.5135 131.9267 132.4689 132.7103 133.2543 133.3807 133.7586 134.0113 134.2878 134.4036 134.4904 134.9219 135.0682 135.3103 135.7996 136.9772 137.3104 137.5512 137.9138 138.2431 138.6173 141.3247 141.3500 141.8612 142.2736 142.4445 142.7389 143.1627 143.4634 143.8097 143.9469 145.0879 145.2884 146.0522 146.3728 147.2278 147.5242 147.5770 147.7691 148.4287 148.5767 148.6113 148.6893 148.9045 149.1413 149.7654 149.9309 150.7573 151.3639 151.8129 152.0625 152.2802 152.7342 152.8398 153.3564 153.6681 153.9550 154.2989 154.5588 154.7959 155.2624 155.8204 156.4239 156.8586 156.9523 157.5572 158.0713 158.1650 158.5506 159.5613 159.9294 161.1594 162.2122 163.0722 165.7728 166.1689 167.6409 169.6848 170.2575 171.5725 174.7000 177.1919 181.3756 182.4409 183.3742 184.9301 185.7299 187.3578 187.5167 187.8008 188.5401 188.8478 189.1653 189.9554 190.6099 191.0403 191.5142 192.1157 195.1385 197.3069 198.4390 199.6981 201.2188 211.1511 218.9050 221.5008 222.1296 222.8244 223.3315 223.3790 223.6025 227.2889 227.8017 228.7986 229.0188 230.2888 246.9099 247.7404 248.7831 256.3337 258.7405 262.2275 294.7865 295.2818 297.3229 298.6533 312.1271 313.0410 431.0924 523.1166 529.9714 609.5472 622.5739 630.3229 631.0986 633.5735 634.8105 636.1581 639.7849 646.0609 646.7727 649.7427 712.4799 715.1480 1203.2732 1207.4660 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 -0.067846 -0.086053 -0.158052 -0.420050 0.636244 -0.334447 -0.348643 -0.078489 -0.103519 -0.262983 0.229036 0.035730 0.021648 -0.133398 -0.239647 -0.110739 -0.176499 0.076060 0.109499 0.132406 0.063391 0.072325 0.083137 0.093974 0.085478 0.096925 0.113207 0.133794 0.103024 0.087238 0.071365 0.129556 0.146328 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 17.0678 17.0861 16.1581 16.4200 14.3638 8.3344 8.3486 6.0785 6.1035 6.2630 5.7710 5.9643 5.9784 6.1334 6.2396 6.1107 6.1765 5.9239 0.8905 0.8676 0.9366 0.9277 0.9169 0.9060 0.9145 0.9031 0.8868 0.8662 0.8970 0.9128 0.9286 0.8704 0.8537 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 -0.0678 -0.0861 -0.1581 -0.4200 0.6362 -0.3344 -0.3486 -0.0785 -0.1035 -0.2630 0.2290 0.0357 0.0216 -0.1334 -0.2396 -0.1107 -0.1765 0.0761 0.1095 0.1324 0.0634 0.0723 0.0831 0.0940 0.0855 0.0969 0.1132 0.1338 0.1030 0.0872 0.0714 0.1296 0.1463 1.2440 1.2151 2.2969 2.0140 5.3744 2.1343 2.1155 3.8447 3.8852 3.9509 3.7949 3.8471 3.9492 3.9416 3.8938 4.0188 4.0787 3.8639 1.0266 1.0071 1.0249 1.0129 1.0024 1.0038 1.0014 1.0098 0.9916 1.0068 1.0105 1.0078 1.0221 1.0166 1.0046 1.2440 1.2151 2.2969 2.0140 5.3744 2.1343 2.1155 3.8447 3.8852 3.9509 3.7949 3.8471 3.9492 3.9416 3.8938 4.0188 4.0787 3.8639 1.0266 1.0071 1.0249 1.0129 1.0024 1.0038 1.0014 1.0098 0.9916 1.0068 1.0105 1.0078 1.0221 1.0166 1.0046 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0934 1.0064 1.1660 0.9205 1.7956 1.0395 1.2199 1.0148 0.8562 0.9418 0.9841 0.9751 0.9422 0.9984 0.9965 0.9919 0.9952 0.9952 1.3282 1.3415 0.9560 0.9957 0.9765 1.4032 1.4665 0.9655 0.9823 0.9876 0.9821 1.3831 0.9686 1.3904 0.9757 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 -0.017705458 -2637.013372045175 31.36193 -30.09308 1.26886 -17.85005 17.10782 -0.74223 8.12067 -8.14988 -0.02921 1.47029 3.73718