Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl S S P O O O O N 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 1 2 2 3 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:4.226,-1.8618,-2.0162;-1.7947,1.47,2.0759;-3.7682,-.889,.9007;-1.9819,-.1837,.8273;1.0285,2.0985,-1.2806;-.7798,-1.101,1.3162;-1.4648,.2892,-.6175;-.3795,3.4905,-.1974;.6898,1.7381,.8704;1.5565,.747,.428;.0193,1.792,2.1312;1.7506,.9955,-.9188;.359,2.5434,-.1823;2.2028,-.2964,1.0551;2.5592,.2278,-1.7193;3.0305,-1.095,.2736;3.1944,-.8336,-1.0812;-.633,-2.4886,.9389;-2.3659,.8572,-1.5946;-.3299,-2.6896,-.5253;-2.7707,-.1775,-2.6143;.4894,1.0877,2.8107;.0997,2.7863,2.5688;2.0756,-.5041,2.1083;2.6919,.4362,-2.7719;3.5475,-1.9278,.7295;.1886,-2.8475,1.5559;-1.5352,-3.0295,1.2315;-3.2406,1.2847,-1.101;-1.8205,1.6741,-2.0645;.5244,-2.095,-.8499;-.082,-3.74,-.6806;-1.1827,-2.4597,-1.1635;-3.4035,.2951,-3.3663;-1.9036,-.5974,-3.1241;-3.3393,-.9876,-2.1593; 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 1202 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 190 Dim 905 ENuc 2552.9745224545 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 7.047e-06 Time for diagonalization 0.340 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.181 sec Total time needed 0.525 sec 17 16 16 15 8 8 8 8 7 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 1 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:4.226,-1.8618,-2.0162;-1.7947,1.47,2.0759;-3.7682,-.889,.9007;-1.9819,-.1837,.8273;1.0285,2.0985,-1.2806;-.7798,-1.101,1.3162;-1.4648,.2892,-.6175;-.3795,3.4905,-.1974;.6898,1.7381,.8704;1.5565,.747,.428;.0193,1.792,2.1312;1.7506,.9955,-.9188;.359,2.5434,-.1823;2.2028,-.2964,1.0551;2.5592,.2278,-1.7193;3.0305,-1.095,.2736;3.1944,-.8336,-1.0812;-.633,-2.4886,.9389;-2.3659,.8572,-1.5946;-.3299,-2.6896,-.5253;-2.7707,-.1775,-2.6143;.4894,1.0877,2.8107;.0997,2.7863,2.5688;2.0756,-.5041,2.1083;2.6919,.4362,-2.7719;3.5475,-1.9278,.7295;.1886,-2.8475,1.5559;-1.5352,-3.0295,1.2315;-3.2406,1.2847,-1.101;-1.8205,1.6741,-2.0645;.5244,-2.095,-.8499;-.082,-3.74,-.6806;-1.1827,-2.4597,-1.1635;-3.4035,.2951,-3.3663;-1.9036,-.5974,-3.1241;-3.3393,-.9876,-2.1593; 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" 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:4.226,-1.8618,-2.0162;-1.7947,1.47,2.0759;-3.7682,-.889,.9007;-1.9819,-.1837,.8273;1.0285,2.0985,-1.2806;-.7798,-1.101,1.3162;-1.4648,.2892,-.6175;-.3795,3.4905,-.1974;.6898,1.7381,.8704;1.5565,.747,.428;.0193,1.792,2.1312;1.7506,.9955,-.9188;.359,2.5434,-.1823;2.2028,-.2964,1.0551;2.5592,.2278,-1.7193;3.0305,-1.095,.2736;3.1944,-.8336,-1.0812;-.633,-2.4886,.9389;-2.3659,.8572,-1.5946;-.3299,-2.6896,-.5253;-2.7707,-.1775,-2.6143;.4894,1.0877,2.8107;.0997,2.7863,2.5688;2.0756,-.5041,2.1083;2.6919,.4362,-2.7719;3.5475,-1.9278,.7295;.1886,-2.8475,1.5559;-1.5352,-3.0295,1.2315;-3.2406,1.2847,-1.101;-1.8205,1.6741,-2.0645;.5244,-2.095,-.8499;-.082,-3.74,-.6806;-1.1827,-2.4597,-1.1635;-3.4035,.2951,-3.3663;-1.9036,-.5974,-3.1241;-3.3393,-.9876,-2.1593; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2078 GEPOL Volume 2510.7619 GEPOL Surface-area 1304.1792 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2420.15215645 2552.97452245 -4973.12667890 -8411.38535636 3438.25867746 -0.03511834 -4834.11240070 2413.96024426 2.00256504 95.000221724836 95.000221724836 190.000443449672 -154.011663293746 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3432 -2420.9132 -2419.4639 -2103.2012 -525.6960 -524.4859 -524.4349 -523.3821 -394.5320 -284.4279 -282.0260 -281.8822 -281.6583 -281.3533 -281.2397 -281.1757 -280.3804 -280.2839 -280.1630 -279.2510 -279.2012 -260.6150 -219.4615 -218.0505 -199.4496 -199.2147 -199.2076 -184.4722 -163.7794 -163.6754 -163.5432 -162.3559 -162.2087 -162.1955 -134.2060 -134.1992 -134.1624 -34.9598 -32.7193 -32.0741 -31.5870 -30.2445 -27.8419 -26.3300 -25.3118 -24.3667 -24.2574 -23.7700 -23.3715 -23.1400 -22.0302 -20.9256 -20.9099 -20.2152 -20.0623 -19.5681 -18.1095 -17.8132 -17.7173 -17.2996 -17.1024 -16.3004 -16.2098 -15.8922 -15.6088 -15.4087 -15.3330 -15.2596 -15.0261 -14.9029 -14.4207 -14.2017 -14.1741 -13.9208 -13.6565 -13.5057 -13.2011 -12.9889 -12.9332 -12.7565 -12.6813 -12.5163 -12.2177 -11.7267 -11.6270 -11.4497 -11.3364 -11.3089 -10.9230 -10.8251 -10.0068 -9.5735 -9.4145 -9.1814 -8.4574 1.1794 1.6029 1.9218 2.2349 2.7608 2.9402 3.1238 3.2695 3.5241 3.8995 4.0130 4.1950 4.4442 4.5781 4.6262 4.8646 5.0027 5.0722 5.2192 5.4811 5.5445 5.7106 5.7906 5.8331 5.9460 6.0416 6.2289 6.2759 6.4462 6.6338 6.6922 6.8692 6.9993 7.3230 7.3718 7.5149 7.7200 7.8322 7.9201 8.0683 8.1584 8.3106 8.3988 8.5862 8.6346 8.7022 8.8516 9.0838 9.1061 9.2890 9.4080 9.6332 9.6771 9.7616 10.0075 10.1107 10.2912 10.4661 10.5920 10.6248 10.8183 11.0822 11.2281 11.2624 11.6022 11.7122 11.8646 11.9380 11.9718 12.2145 12.2761 12.3174 12.6238 12.6581 12.7448 12.9707 13.0143 13.0986 13.1721 13.2975 13.3954 13.4290 13.4719 13.5742 13.8869 14.0050 14.0777 14.1351 14.2399 14.2836 14.4308 14.5750 14.7124 14.7543 14.9133 14.9640 15.1502 15.2017 15.3491 15.4621 15.7073 15.7812 16.0811 16.1659 16.2982 16.3431 16.6568 16.8449 16.9887 17.0919 17.2855 17.3830 17.5625 17.7173 17.9177 17.9762 18.1441 18.2630 18.4073 18.5322 18.6313 18.6489 18.8755 18.9817 19.2810 19.4140 19.6810 19.9642 20.0452 20.1201 20.3311 20.4486 20.7878 20.9411 21.2897 21.3593 21.4262 21.5062 21.7626 21.9669 22.1503 22.2372 22.4111 22.6784 22.7899 22.8704 23.0145 23.1237 23.3408 23.6107 23.9143 23.9513 24.4041 24.4264 24.6270 24.9243 25.0547 25.1692 25.3674 25.5860 25.7368 25.8469 26.1540 26.4276 26.4727 26.9062 26.9876 27.0544 27.2624 27.5084 27.5185 27.6606 27.7890 27.9870 28.1008 28.1809 28.5858 28.6721 28.8051 29.1304 29.1441 29.4209 29.5316 29.9141 30.0585 30.2474 30.4105 30.6380 30.8221 30.9109 31.0528 31.2032 31.5034 31.5428 31.6625 31.7887 32.1613 32.2835 32.3007 32.7841 32.9101 33.0442 33.2657 33.4281 33.7994 33.8783 34.0677 34.1958 34.4031 34.7103 34.8150 35.1051 35.1384 35.3833 35.5755 35.9360 35.9605 36.0841 36.2960 36.4865 36.6449 36.7505 36.9265 37.2732 37.6064 37.7476 38.0847 38.2177 38.4520 38.6605 38.7047 38.9061 39.0372 39.1332 39.4156 39.7073 39.9467 40.2003 40.2958 40.5927 40.6994 40.8206 40.9933 41.0535 41.2587 41.3902 41.6585 41.6732 42.0102 42.2160 42.2555 42.3747 42.6642 42.7412 42.8977 43.1249 43.2558 43.5180 43.5537 43.6532 43.8707 44.0937 44.2546 44.4189 44.4885 44.6481 44.7181 45.1120 45.1419 45.2673 45.3798 45.6116 45.6677 45.8405 46.0211 46.1152 46.3140 46.4830 46.6664 46.8042 46.9505 47.0762 47.1475 47.3218 47.4511 47.6605 48.0595 48.1400 48.4039 48.4724 48.6545 48.7813 49.0019 49.2617 49.5766 49.7851 49.9353 50.1587 50.1766 50.7119 50.7613 51.0527 51.2931 51.3471 51.6399 51.7573 51.9211 52.1848 52.5812 52.6327 52.8417 53.0719 53.2936 53.4395 53.5639 53.8227 54.1943 54.3363 54.6210 54.7648 55.1299 55.2079 55.3980 55.4521 55.7568 55.8690 56.1903 56.2795 56.4492 56.7466 56.9254 57.0223 57.3632 57.6354 57.9782 58.0299 58.1014 58.4305 58.8226 59.0706 59.3497 59.4866 59.5189 59.7302 60.0142 60.2349 60.3886 60.7908 60.9184 61.2390 61.4346 61.6010 61.9384 62.1783 62.4906 62.6622 62.7530 63.0203 63.4899 63.7039 64.0471 64.1762 64.6229 64.8656 64.9599 65.1008 65.2840 65.3792 65.6882 65.8082 66.0386 66.6532 66.7551 66.9352 67.1491 67.4959 67.9462 67.9497 68.1119 68.6605 69.1049 69.3536 69.9436 70.1295 70.3345 70.7887 71.0652 71.2211 71.7095 72.0667 72.1334 72.3955 72.6064 72.7886 73.3914 73.6669 73.8737 74.3395 74.6491 74.8172 75.2088 75.5495 75.6054 75.6981 75.9556 76.1030 76.8385 76.9648 77.0425 77.4056 77.8188 78.2939 78.4069 78.7436 78.7915 79.0445 79.1840 79.4039 79.7154 80.0093 80.1643 80.2972 80.3715 80.6677 80.8562 80.8999 81.0583 81.2247 81.4090 81.5573 81.7880 82.0944 82.1540 82.5942 82.7593 82.8298 83.1096 83.4372 83.5734 83.6694 84.0155 84.0910 84.2103 84.3780 84.4475 84.6383 85.0432 85.1673 85.2477 85.7138 86.0169 86.0703 86.3427 86.4271 86.6450 87.1001 87.2147 87.2748 87.4938 87.6197 87.9167 87.9329 88.1987 88.3539 88.5588 88.7158 88.7792 88.9626 89.1885 89.3297 89.4396 89.5715 89.7335 89.8246 90.1280 90.4547 90.6414 90.7830 91.0756 91.2717 91.3267 91.4115 91.6154 91.8008 92.1433 92.4766 92.8069 93.0972 93.3037 93.4562 93.6200 93.7800 93.8315 93.9513 94.1237 94.1800 94.7105 94.7827 94.9452 95.2747 95.4467 95.9280 96.2147 96.4532 96.6211 97.0517 97.2786 97.4317 97.6703 97.9025 98.0965 98.1993 98.2949 98.6188 98.7910 98.9894 99.3043 99.4418 99.9775 100.1356 100.1985 100.3138 100.5376 100.8511 101.0965 101.1804 101.2124 101.4471 101.6788 101.9082 102.1909 102.3637 102.7063 102.7226 102.9735 103.1502 103.3165 103.8875 103.9564 104.3780 104.6294 104.8533 105.1134 105.8112 106.0284 106.2154 106.2815 106.4360 106.8554 107.1268 107.2597 107.6632 107.7464 107.8426 108.2034 108.2167 108.4773 108.8679 109.0624 109.3356 109.5557 109.6557 110.2397 110.3694 110.7152 110.8508 111.0432 111.3109 111.3840 111.8024 112.0504 112.2006 112.8684 113.4370 113.6043 113.8083 113.9032 114.0954 114.3221 114.3774 114.5628 114.7152 114.8379 115.2577 115.3351 115.4708 115.6373 115.8557 116.0819 116.6960 116.9617 117.1056 117.4364 117.6439 118.1569 118.3052 118.7142 118.8518 118.9917 119.2786 119.4017 119.6480 120.1137 120.5597 120.6921 120.9402 121.1863 121.5853 121.8351 121.9093 122.0241 122.8566 122.9346 123.2480 123.3687 123.4244 124.2184 124.5652 125.1759 126.4442 126.6450 127.0839 127.2925 127.5113 127.6984 128.3589 128.8331 129.0645 129.3750 129.8334 129.9457 130.5148 130.6944 131.2079 131.5113 132.0448 132.4186 132.8602 133.6979 133.8088 133.9790 134.2505 134.4540 134.6643 134.7580 134.9732 135.0912 135.5183 135.6243 135.7511 136.6986 136.7709 137.1678 137.4974 138.0392 138.6389 139.5701 139.6291 140.5785 141.4214 141.8045 141.9149 142.5868 142.8716 143.2440 143.4082 143.4738 143.6898 143.9822 144.2576 144.5402 144.7285 144.9952 145.6892 146.0457 146.2653 146.4547 147.2347 147.5417 147.8270 148.1367 148.4125 148.5529 148.6565 148.7110 149.0523 149.2422 149.4348 149.7740 150.0153 150.1427 150.5061 150.7929 151.0179 151.2259 151.3577 152.8193 153.1621 153.2354 153.6070 153.9295 154.2703 154.3846 154.7059 154.7623 155.1921 155.5753 156.0023 156.1708 156.5939 156.9857 157.4241 157.5515 158.2456 158.3015 159.4246 159.7412 159.9354 159.9932 161.0868 161.8549 162.8302 163.2092 163.5293 165.2449 165.5997 166.4427 166.9869 167.2966 168.5464 169.2284 169.8476 171.2627 172.0907 172.6351 172.8279 174.0199 175.7280 176.8567 178.9486 179.1520 179.7586 182.9306 183.1813 183.6768 184.6994 185.0796 186.4054 186.4411 186.8028 187.4532 188.0554 188.1157 188.5953 188.8179 189.1031 189.8941 190.1282 190.3135 191.4106 192.1878 192.4924 193.2768 194.6459 196.6781 197.5832 198.8962 200.5974 201.0503 202.0459 203.2435 207.0366 212.1666 219.3221 221.6419 223.0383 224.0977 227.5926 229.7393 231.0953 246.6059 247.1850 247.8502 256.6543 260.4492 261.4145 295.0242 297.5580 312.8497 434.8351 525.0981 529.5017 618.5351 626.9639 632.7172 634.5126 636.5046 636.9926 637.6181 639.4497 646.8150 648.2516 649.5583 653.8747 713.6330 904.9192 1199.9542 1205.3923 1205.7194 1209.2937 -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 Cl S S P O O O O N 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 -0.095253 -0.150968 -0.435208 0.607318 -0.257798 -0.326551 -0.325040 -0.451966 -0.075064 0.054043 -0.043738 0.201652 0.414153 -0.229254 -0.164685 -0.132202 0.108530 0.005407 0.058119 -0.239095 -0.254772 0.149143 0.168499 0.157121 0.146256 0.142062 0.113822 0.113798 0.091872 0.097454 0.074334 0.110226 0.090986 0.106306 0.091673 0.078823 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 Cl S S P O O O O N 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 17.0953 16.1510 16.4352 14.3927 8.2578 8.3266 8.3250 8.4520 7.0751 5.9460 6.0437 5.7983 5.5858 6.2293 6.1647 6.1322 5.8915 5.9946 5.9419 6.2391 6.2548 0.8509 0.8315 0.8429 0.8537 0.8579 0.8862 0.8862 0.9081 0.9025 0.9257 0.8898 0.9090 0.8937 0.9083 0.9212 17.0000 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0953 -0.1510 -0.4352 0.6073 -0.2578 -0.3266 -0.3250 -0.4520 -0.0751 0.0540 -0.0437 0.2017 0.4142 -0.2293 -0.1647 -0.1322 0.1085 0.0054 0.0581 -0.2391 -0.2548 0.1491 0.1685 0.1571 0.1463 0.1421 0.1138 0.1138 0.0919 0.0975 0.0743 0.1102 0.0910 0.1063 0.0917 0.0788 1.2034 2.2738 2.0327 5.4518 2.1904 2.0963 2.0399 2.0586 3.2121 3.7805 3.9157 3.8397 4.3217 3.9427 4.0744 3.9417 3.7818 3.8430 3.8036 3.8959 3.9357 1.0075 0.9897 1.0019 1.0105 1.0067 0.9895 1.0070 1.0152 1.0030 1.0025 1.0118 1.0105 1.0097 1.0018 1.0180 1.2034 2.2738 2.0327 5.4518 2.1904 2.0963 2.0399 2.0586 3.2121 3.7805 3.9157 3.8397 4.3217 3.9427 4.0744 3.9417 3.7818 3.8430 3.8036 3.8959 3.9357 1.0075 0.9897 1.0019 1.0105 1.0067 0.9895 1.0070 1.0152 1.0030 1.0025 1.0118 1.0105 1.0097 1.0018 1.0180 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9950 1.1356 0.9617 1.8529 1.1987 1.1242 1.0171 1.1004 0.8423 0.8253 1.9686 1.0905 0.9362 1.1615 1.3072 1.2989 0.9829 0.9524 1.4409 1.4277 0.9926 1.3840 0.9626 1.3617 0.9933 0.9480 0.9814 0.9915 0.9658 0.9835 0.9803 0.9818 0.9866 0.9924 0.9865 0.9901 0.9878 0 16 1 3 1 10 2 3 3 5 3 6 4 11 4 12 5 17 6 18 7 12 8 9 8 10 8 12 9 11 9 13 10 21 10 22 11 14 13 15 13 23 14 16 14 24 15 16 15 25 17 19 17 26 17 27 18 20 18 28 18 29 19 30 19 31 19 32 20 33 20 34 20 35 -0.025227786 -2420.177384234863 -9.91060 12.04383 2.13323 -8.27096 6.87487 -1.39609 -3.92459 4.47787 0.55328 2.60880 6.63104