Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 33 Cl Cl Cl P O O O O 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 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-.1613,-.3811,2.7354;-4.4897,2.3372,1.1238;-1.3827,-3.4148,-.5176;1.9497,.1379,-1.4181;1.3489,-.6074,-.1;1.4106,1.6196,-1.3852;3.4765,.2889,-1.029;1.6321,-.556,-2.6788;-1.039,-.3976,.1813;.1241,-1.2382,-.1554;1.1353,2.4418,-.2312;4.4516,-.7532,-1.2546;-1.2441,.0807,1.4726;-1.9324,-.0129,-.8128;2.3002,2.6241,.7097;4.4221,-1.8154,-.184;-2.3025,.92,1.7768;-2.9996,.8243,-.5366;-3.1699,1.2843,.7592;.082,-2.5186,-.4962;.8381,3.3998,-.6541;.2709,2.0338,.2937;4.3047,-1.1851,-2.246;5.41,-.2366,-1.2567;-1.7816,-.3651,-1.825;3.1818,3.0118,.1999;2.0067,3.3546,1.4651;2.5671,1.7074,1.2346;4.5094,-1.3818,.8125;3.5189,-2.4241,-.2232;5.2719,-2.483,-.332;-2.4477,1.2796,2.7862;-3.6808,1.1162,-1.3237;.9659,-3.0833,-.7634; 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 1142 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 860 ENuc 2299.9459990927 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 7.253e-06 Time for diagonalization 0.234 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.160 sec Total time needed 0.399 sec 17 17 17 15 8 8 8 8 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 1 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-.1613,-.3811,2.7354;-4.4897,2.3372,1.1238;-1.3827,-3.4148,-.5176;1.9497,.1379,-1.4181;1.3489,-.6074,-.1;1.4106,1.6196,-1.3852;3.4765,.2889,-1.029;1.6321,-.556,-2.6788;-1.039,-.3976,.1813;.1241,-1.2382,-.1554;1.1353,2.4418,-.2312;4.4516,-.7532,-1.2546;-1.2441,.0807,1.4726;-1.9324,-.0129,-.8128;2.3002,2.6241,.7097;4.4221,-1.8154,-.184;-2.3025,.92,1.7768;-2.9996,.8242,-.5366;-3.1699,1.2843,.7592;.082,-2.5186,-.4962;.8381,3.3998,-.6541;.2709,2.0338,.2937;4.3047,-1.1851,-2.2461;5.41,-.2366,-1.2567;-1.7816,-.3651,-1.825;3.1818,3.0118,.1999;2.0067,3.3546,1.4651;2.5671,1.7074,1.2346;4.5094,-1.3818,.8125;3.5189,-2.4241,-.2232;5.2719,-2.483,-.332;-2.4477,1.2796,2.7862;-3.6808,1.1162,-1.3237;.9659,-3.0833,-.7634; 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 "1-OCTANOL" 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-.1613,-.3811,2.7354;-4.4897,2.3372,1.1238;-1.3827,-3.4148,-.5176;1.9497,.1379,-1.4181;1.3489,-.6074,-.1;1.4106,1.6196,-1.3852;3.4765,.2889,-1.029;1.6321,-.556,-2.6788;-1.039,-.3976,.1813;.1241,-1.2382,-.1554;1.1353,2.4418,-.2312;4.4516,-.7532,-1.2546;-1.2441,.0807,1.4726;-1.9324,-.0129,-.8128;2.3002,2.6241,.7097;4.4221,-1.8154,-.184;-2.3025,.92,1.7768;-2.9996,.8243,-.5366;-3.1699,1.2843,.7592;.082,-2.5186,-.4962;.8381,3.3998,-.6541;.2709,2.0338,.2937;4.3047,-1.1851,-2.246;5.41,-.2366,-1.2567;-1.7816,-.3651,-1.825;3.1818,3.0118,.1999;2.0067,3.3546,1.4651;2.5671,1.7074,1.2346;4.5094,-1.3818,.8125;3.5189,-2.4241,-.2232;5.2719,-2.483,-.332;-2.4477,1.2796,2.7862;-3.6808,1.1162,-1.3237;.9659,-3.0833,-.7634; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2020 GEPOL Volume 2476.5513 GEPOL Surface-area 1348.2962 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2488.79879999 2299.94599909 -4788.74479908 -8003.38468639 3214.63988731 -0.02632291 -4971.49903513 2482.70023514 2.00245642 92.000027204948 92.000027204948 184.000054409896 -152.811928563352 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5530 -2765.4929 -2765.4897 -2103.3251 -524.9083 -524.4687 -524.4577 -522.7042 -282.1242 -281.9849 -281.9040 -281.3852 -281.3108 -281.2700 -280.7277 -280.4567 -280.3980 -280.2747 -279.3190 -279.3032 -260.8245 -260.7621 -260.7567 -199.6619 -199.5973 -199.5960 -199.4251 -199.4131 -199.3630 -199.3581 -199.3525 -199.3446 -184.5222 -134.2948 -134.2610 -134.2003 -33.6114 -32.1716 -31.6681 -29.8429 -28.3947 -27.4473 -27.2545 -26.0604 -24.6186 -24.1778 -23.8861 -23.7695 -22.9891 -21.3650 -20.5135 -20.3020 -19.9765 -19.4513 -18.2873 -17.5699 -17.2336 -16.9514 -16.4839 -16.3642 -16.0354 -15.8835 -15.7896 -15.3005 -14.8885 -14.8030 -14.8000 -14.4551 -14.3936 -14.2394 -13.6663 -13.5490 -13.2586 -13.1257 -12.9846 -12.9536 -12.8595 -12.7208 -12.4746 -12.0653 -11.8999 -11.7481 -11.6811 -11.5720 -11.4703 -11.3645 -11.2124 -11.1164 -11.0296 -9.7803 -9.4910 -9.1413 0.7400 1.0628 1.9282 2.4820 2.9530 3.4200 3.5819 3.7503 3.8078 4.0340 4.4879 4.5558 4.6207 4.7902 4.8404 5.0449 5.2456 5.3097 5.4820 5.5211 5.6043 5.6727 5.8752 6.0114 6.1569 6.2704 6.4608 6.6814 6.8087 6.9455 7.2354 7.3593 7.5803 7.6548 7.7485 7.8897 8.0284 8.2421 8.3492 8.4862 8.5297 8.7272 8.8056 8.9045 8.9528 9.1377 9.3369 9.5278 9.7107 9.7639 9.8686 10.0594 10.0709 10.3155 10.3793 10.5232 10.5971 10.7556 10.9801 11.0805 11.2699 11.2862 11.4374 11.4956 11.8629 11.9514 12.0192 12.1218 12.2619 12.3812 12.5150 12.7603 12.8699 12.9849 13.0438 13.1656 13.3226 13.3984 13.4666 13.5821 13.7163 13.8146 13.8859 13.9921 14.1185 14.2751 14.3656 14.5193 14.5762 14.7548 14.9381 15.0984 15.2315 15.3779 15.4372 15.5230 15.5468 15.8844 15.9657 16.1487 16.4523 16.4944 16.6225 16.7301 16.8264 17.0141 17.1879 17.3153 17.4297 17.7659 17.8394 18.1176 18.2375 18.2567 18.4445 18.7290 18.9673 19.0858 19.2374 19.4832 19.5802 19.8983 20.0331 20.2224 20.3215 20.5064 20.7233 20.8056 20.9028 21.3755 21.6258 21.7547 21.8440 21.9668 22.0791 22.2482 22.4201 22.6530 22.8531 23.0835 23.2574 23.3225 23.5294 23.6213 23.7656 23.9608 24.0922 24.2186 24.4361 24.5528 24.9755 25.3136 25.5851 25.9741 26.2429 26.3659 26.6308 26.8505 27.0832 27.2001 27.3564 27.4078 27.5596 27.8775 27.9078 28.1599 28.2153 28.3777 28.4361 28.5711 28.7346 28.9518 29.2673 29.5153 29.7950 29.8800 30.1473 30.1959 30.4258 30.4592 30.6912 30.8767 31.3280 31.5699 31.7055 31.8566 31.9096 31.9591 32.2699 32.4987 32.5700 32.7349 32.9363 33.3657 33.4150 33.6908 33.9916 34.2484 34.3990 34.5190 34.8397 34.9224 35.3574 35.5516 35.6712 35.7054 35.7385 36.1935 36.4021 36.4734 36.9374 36.9524 37.2081 37.3374 37.6107 37.8408 37.9782 38.1403 38.3822 38.4214 38.4953 38.9422 39.1101 39.2459 39.4193 39.5704 39.9290 40.0627 40.2702 40.3688 40.7451 40.9879 41.1409 41.2670 41.4413 41.6535 41.9471 42.1541 42.2672 42.5023 42.5789 42.6649 42.9161 43.0204 43.0937 43.3985 43.5645 43.7018 43.9686 44.2771 44.4128 44.7372 44.9118 45.1102 45.2777 45.4250 45.5337 45.8131 45.9650 46.2741 46.3850 46.6229 46.8332 46.9549 47.2094 47.5988 47.6647 48.0655 48.3014 48.6869 48.7310 49.0040 49.1414 49.7192 49.9588 50.1587 50.3809 50.7235 50.9875 51.0925 51.2045 51.3904 51.5857 51.6587 51.8862 52.2200 52.2924 52.3281 52.6873 52.8952 53.0670 53.1869 53.3830 53.4707 53.6499 54.0994 54.3913 54.6976 54.9910 55.3229 55.4945 55.6143 56.0162 56.2583 56.6754 56.7718 57.0450 57.2613 57.3678 57.5473 57.6677 58.0475 58.1716 58.3632 58.4977 58.8941 59.1099 59.3028 59.4405 59.6013 59.8407 59.9077 59.9483 60.2614 60.5570 60.6857 60.9754 61.2317 61.3779 61.5606 61.7305 61.9912 62.1457 62.5859 62.6797 62.8456 62.9872 63.3010 63.4264 63.5152 63.5868 63.9755 64.2358 64.3596 64.5193 64.6870 64.8637 65.0288 65.2555 65.4085 65.6832 65.8188 65.9460 66.0464 66.2126 66.4435 66.8185 66.8625 67.3630 67.4253 67.9589 68.2863 68.4141 68.8251 69.0159 69.0930 69.8107 70.1369 70.3157 70.5757 71.2007 71.4111 71.5625 71.9319 72.3952 73.0974 73.5179 73.5933 73.9160 74.1419 74.2979 74.7433 74.9996 75.5910 75.8099 75.9020 75.9838 76.4311 76.7616 77.5598 77.6093 78.1121 78.1426 78.6279 78.9005 79.0286 79.0875 79.4517 79.6734 79.8997 80.0493 80.2176 80.6150 80.7443 80.9933 81.0670 81.2079 81.3515 81.4074 81.4752 81.5827 82.0404 82.2567 82.5663 82.8238 82.8324 83.1564 83.2478 83.2997 83.3527 83.6583 83.8816 84.2279 84.2607 84.4863 84.7364 84.9834 85.1705 85.3448 85.5231 85.8259 86.0990 86.2394 86.4607 86.6234 86.7746 87.0591 87.2368 87.3476 87.4876 87.6225 87.7167 87.8631 88.2251 88.2903 88.4993 88.7360 88.9598 89.4034 89.4812 89.6072 89.8777 89.9875 90.1659 90.2760 90.5048 90.5417 90.8415 91.2216 91.4502 91.6311 91.7733 91.9954 92.1055 92.5537 92.8503 93.1637 93.3323 93.3764 93.7193 93.9781 94.1869 94.3882 94.6071 94.8370 95.0856 95.1873 95.2836 95.7635 95.9847 96.3369 96.7324 96.9218 97.2787 97.5635 97.8456 97.9073 98.0246 98.0796 98.3176 98.5525 98.7495 98.9889 99.2469 99.3651 99.6907 99.7940 100.0564 100.3069 100.5141 100.7427 101.0495 101.2816 101.4720 101.7025 101.9890 102.3751 102.4644 102.8127 102.9079 103.2343 103.5327 103.5686 104.4162 104.5273 104.9328 105.3473 105.7763 105.8725 106.0279 106.0785 106.3535 106.5438 106.5811 106.8492 107.0517 107.3110 107.8690 107.9137 108.0854 108.4440 108.6804 108.8984 109.1028 109.3122 109.4308 110.0255 110.2399 110.6525 110.9458 111.0339 111.0632 111.2062 111.6827 111.9691 112.2696 112.5582 112.6660 113.0602 113.2746 113.3607 113.5796 113.7010 114.0721 114.1867 114.3308 114.5232 114.6859 115.0946 115.5551 115.6448 115.8753 116.0854 116.5580 116.6499 116.7543 117.6244 117.6995 117.8776 118.0199 118.5404 118.5902 119.0129 119.4170 119.4889 119.6435 120.1384 120.5925 120.7463 121.0921 121.3124 121.4247 121.8619 122.1519 122.4262 122.5904 122.9896 123.1483 123.4097 123.7978 124.9753 126.0416 126.4353 126.5649 126.7892 127.0849 127.3358 127.6651 128.4329 128.9537 129.2121 129.5860 129.8828 130.1045 131.0638 131.1472 131.6871 132.4053 132.6784 133.2810 133.5454 133.6136 133.8506 134.0950 134.3148 134.3750 134.8642 134.9698 135.3045 135.4637 135.7901 135.9534 136.6259 136.8658 137.9885 138.3617 139.7072 140.2030 140.8681 140.9509 141.3809 141.8163 141.9376 142.4733 142.7779 142.9912 143.3601 143.5362 143.5786 143.9279 144.0852 144.3275 144.4813 144.8402 145.5264 145.7454 146.5601 146.9779 147.2466 147.5649 147.6601 148.2465 148.4795 148.5950 148.6774 148.8006 148.9039 149.1634 149.5048 149.8209 150.1563 150.4557 150.8480 150.9506 151.2893 151.3671 152.2133 152.7728 153.0625 153.2281 153.7636 153.8107 154.2897 155.1802 155.4306 155.9806 156.4344 156.8607 156.9987 157.2344 157.8204 158.3933 158.6445 158.8861 159.7370 162.0656 162.4718 162.7556 162.9586 165.1120 165.7338 168.2427 168.4493 170.3381 171.4719 172.4315 173.1106 174.6274 175.8715 177.0429 178.5257 178.9592 180.8198 182.6435 183.5729 184.0279 185.5559 186.8749 187.7194 189.9721 190.3743 191.1671 192.3911 193.9856 195.0856 195.9951 199.6783 200.4947 201.2362 201.7389 204.2906 221.4299 222.1201 222.2426 222.8049 223.3272 223.3904 223.8701 224.1363 224.5752 226.5107 227.1147 227.7769 228.8155 229.0766 229.6602 230.5716 233.8740 239.0675 294.7869 295.0083 295.6795 297.1980 297.4124 298.3463 311.8196 312.3924 313.5966 470.1101 612.5223 618.7880 622.8003 631.4988 632.4542 634.2950 634.8624 636.0737 637.3858 646.6624 647.1517 651.4730 706.5784 712.7079 716.4905 1195.9745 1204.1114 1205.6139 1207.5627 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl Cl P O O O O 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 -0.061673 -0.075380 -0.072474 0.890120 -0.330585 -0.344622 -0.332988 -0.605959 -0.014962 0.107817 0.043486 0.040476 0.058323 -0.135556 -0.250085 -0.240487 -0.123659 -0.131523 0.088088 -0.041989 0.114884 0.086296 0.095813 0.106522 0.156836 0.096270 0.101489 0.082005 0.089988 0.080061 0.098340 0.126953 0.147958 0.150217 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl Cl P O O O O 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 17.0617 17.0754 17.0725 14.1099 8.3306 8.3446 8.3330 8.6060 6.0150 5.8922 5.9565 5.9595 5.9417 6.1356 6.2501 6.2405 6.1237 6.1315 5.9119 6.0420 0.8851 0.9137 0.9042 0.8935 0.8432 0.9037 0.8985 0.9180 0.9100 0.9199 0.9017 0.8730 0.8520 0.8498 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 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 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 -0.0617 -0.0754 -0.0725 0.8901 -0.3306 -0.3446 -0.3330 -0.6060 -0.0150 0.1078 0.0435 0.0405 0.0583 -0.1356 -0.2501 -0.2405 -0.1237 -0.1315 0.0881 -0.0420 0.1149 0.0863 0.0958 0.1065 0.1568 0.0963 0.1015 0.0820 0.0900 0.0801 0.0983 0.1270 0.1480 0.1502 1.2625 1.2271 1.2456 5.6235 2.0323 2.1093 2.1075 2.0070 3.5944 3.8463 3.8602 3.8515 3.8879 3.9191 3.9180 3.9202 4.0403 3.9852 3.8819 4.1098 0.9901 0.9977 1.0057 0.9900 1.0033 1.0070 1.0077 1.0139 1.0050 1.0081 1.0098 1.0201 1.0027 0.9969 1.2625 1.2271 1.2456 5.6235 2.0323 2.1093 2.1075 2.0070 3.5944 3.8463 3.8602 3.8515 3.8879 3.9191 3.9180 3.9202 4.0403 3.9852 3.8819 4.1098 0.9901 0.9977 1.0057 0.9900 1.0033 1.0070 1.0077 1.0139 1.0050 1.0081 1.0098 1.0201 1.0027 0.9969 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1113 1.0213 1.1438 1.0279 1.2480 1.2243 1.9514 0.8873 0.8473 0.8549 0.9689 1.2638 1.3408 1.9251 0.9707 0.9790 0.9853 0.9647 0.9928 0.9805 1.4324 1.4522 0.9785 0.9899 0.9799 0.9805 0.9873 0.9846 0.9841 1.3857 0.9687 1.3676 0.9773 0.9625 0 12 1 18 2 19 3 4 3 5 3 6 3 7 4 9 5 10 6 11 8 9 8 12 8 13 9 19 10 14 10 20 10 21 11 15 11 22 11 23 12 16 13 17 13 24 14 25 14 26 14 27 15 28 15 29 15 30 16 18 16 31 17 18 17 32 19 33 -0.021271382 -2488.820071369105 29.97170 -29.04822 0.92348 6.60637 -5.96803 0.63834 -5.11434 6.23437 1.12004 1.58580 4.03079