Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C Se N C C H H H H H H H H H H H H 1 2 2 3 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 155.01619999999997 AuxInfo=1/0/N:3,7,2,6,1,5,4/E:(1,2)(3,4)(5,6)/rA:19nNCCSeNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s1;s2;s2;s3;s3;s3;s5;s6;s6;s7;s7;s7;/rC:-1.3614,-.9109,-.1805;-2.7402,-.3635,-.2903;-2.8084,1.1391,-.2141;.0017,.0985,.0074;1.3429,-.9541,.0761;2.7327,-.4458,.2398;2.8261,1.0549,.3322;-1.2767,-1.9314,-.2279;-3.1275,-.746,-1.2403;-3.3066,-.8444,.5136;-2.2908,1.6407,-1.0374;-3.8541,1.4335,-.3093;-2.4801,1.5425,.7486;1.2398,-1.9716,.0073;3.2878,-.8417,-.6165;3.1167,-.9394,1.1383;3.8768,1.3203,.4543;2.3194,1.4689,1.2093;2.501,1.5682,-.5778; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 484 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H12N2Se_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 82 Dim 791 ENuc 585.3610798625 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 6.696e-05 Time for diagonalization 0.177 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.131 sec Total time needed 0.310 sec 7 6 6 34 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 155.01619999999997 AuxInfo=1/0/N:3,7,2,6,1,5,4/E:(1,2)(3,4)(5,6)/rA:19nNCCSeNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s1;s2;s2;s3;s3;s3;s5;s6;s6;s7;s7;s7;/rC:-1.3614,-.9109,-.1805;-2.7402,-.3635,-.2903;-2.8084,1.1391,-.2141;.0017,.0985,.0074;1.3429,-.9541,.0761;2.7327,-.4458,.2398;2.8261,1.0549,.3322;-1.2767,-1.9314,-.2279;-3.1275,-.746,-1.2403;-3.3066,-.8444,.5136;-2.2908,1.6407,-1.0374;-3.8541,1.4335,-.3093;-2.4801,1.5425,.7486;1.2398,-1.9716,.0073;3.2878,-.8417,-.6165;3.1167,-.9394,1.1383;3.8768,1.3203,.4543;2.3194,1.4689,1.2093;2.501,1.5682,-.5778; 2 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 155.01619999999997 AuxInfo=1/0/N:3,7,2,6,1,5,4/E:(1,2)(3,4)(5,6)/rA:19nNCCSeNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s1;s2;s2;s3;s3;s3;s5;s6;s6;s7;s7;s7;/rC:-1.3614,-.9109,-.1805;-2.7402,-.3635,-.2903;-2.8084,1.1391,-.2141;.0017,.0985,.0074;1.3429,-.9541,.0761;2.7327,-.4458,.2398;2.8261,1.0549,.3322;-1.2767,-1.9314,-.2279;-3.1275,-.746,-1.2403;-3.3066,-.8444,.5136;-2.2908,1.6407,-1.0374;-3.8541,1.4335,-.3093;-2.4801,1.5425,.7486;1.2398,-1.9716,.0073;3.2878,-.8417,-.6165;3.1167,-.9394,1.1383;3.8768,1.3203,.4543;2.3194,1.4689,1.2093;2.501,1.5682,-.5778; -2668.40631479 585.36107986 -3253.76739465 -4835.47525332 1581.70785867 -5334.36146800 2665.95515321 2.00091943 40.999991029522 40.999991029522 81.999982059044 -38.248594480044 -1.746180649970 -39.994775130014 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12482.3775 -1637.6451 -1468.2443 -1468.2341 -1468.2182 -423.3668 -423.3641 -304.9837 -304.9794 -302.7457 -302.7367 -245.4695 -185.9529 -185.9081 -185.8223 -80.6747 -80.6575 -80.5851 -80.5311 -80.4813 -42.6359 -40.6451 -35.1673 -33.8386 -33.1288 -30.0335 -29.6413 -28.7110 -26.2180 -25.5907 -24.8664 -24.6304 -24.5094 -22.8309 -21.9583 -21.9209 -21.5284 -21.2545 -21.0507 -20.9344 -19.4415 -12.3636 -8.2628 -7.6040 -6.6129 -5.6739 -4.9219 -4.7279 -4.4682 -4.4625 -3.6994 -3.6735 -3.2401 -3.1864 -3.0339 -2.9112 -2.8231 -2.7116 -2.2522 -2.0750 -2.0300 -1.4211 -1.2124 -1.1816 -1.1294 -1.1241 -1.0036 -0.9077 -0.5856 0.2252 0.3275 0.6886 0.7632 0.9759 1.5190 1.7630 2.0769 2.1263 2.6541 2.7091 2.7600 2.8871 3.2170 3.3742 3.4778 3.5859 3.8607 4.0219 4.0440 4.0538 4.4509 4.5915 4.6993 4.7968 5.2988 6.6902 6.8448 6.8925 7.0868 7.8461 8.0667 8.3091 8.5503 8.6293 8.9586 8.9656 9.1891 9.6265 9.9491 10.0562 10.6332 10.7629 11.0680 11.8064 12.2824 12.4006 12.5044 12.9655 13.2181 13.3730 13.7377 13.9582 14.1705 14.2338 14.6845 14.8906 15.1971 15.7445 15.9071 16.4436 16.4580 16.6886 16.8310 16.9280 17.3781 17.4204 17.8027 17.8944 18.1384 18.2985 18.5274 18.8860 18.9052 19.2527 19.3484 19.4538 19.4910 19.9588 20.0312 20.1565 20.4852 20.5408 20.9396 20.9533 21.1334 21.3601 21.6135 21.7771 22.2815 22.6986 23.0864 23.2028 23.7653 23.9265 23.9613 24.4877 24.9414 25.0235 25.2912 25.3395 26.0535 26.1420 26.3353 26.4171 27.5504 27.7028 28.0014 28.1223 28.1394 28.5462 28.5656 29.1036 29.2281 29.6410 30.2276 30.5274 30.6679 30.9907 31.1969 31.9200 32.4596 32.5328 32.8883 32.9394 33.9364 34.0802 34.1258 34.5040 34.6546 34.9475 35.1519 35.5732 35.8703 37.3826 37.6684 39.2330 39.3052 39.5413 40.0417 40.4795 41.3819 41.8340 42.4714 43.0360 44.0475 44.1215 44.5704 45.0446 45.1405 45.8836 46.0026 46.0566 46.1947 46.9284 47.1295 47.6582 48.1784 48.7682 49.1121 49.2247 49.2926 49.5532 50.3386 50.4895 50.5427 50.5794 50.7984 50.8251 51.1455 51.4552 51.8637 52.3078 52.3455 52.5171 52.5955 52.8755 53.0692 53.1084 53.2709 53.4329 53.7918 53.8737 53.9506 54.3329 54.6621 54.8871 55.4030 55.5358 55.8438 55.8792 55.9854 56.0447 56.3741 57.1915 57.4234 58.2120 58.7188 58.9526 59.0696 59.5184 60.0508 60.2683 60.6040 60.9476 61.4931 61.5643 61.6092 61.6243 61.6474 62.2397 62.6273 62.7461 63.1078 63.8400 64.3310 64.3619 64.3857 64.6313 65.6092 65.8262 66.1654 66.2114 66.5687 66.6293 67.1331 68.0938 68.1932 68.4632 68.5339 68.6256 68.9284 68.9554 68.9869 69.0183 70.1669 70.2380 70.2997 70.5139 70.8093 70.9366 71.2425 71.3930 71.8143 72.3103 72.7524 72.8148 73.0383 73.4293 73.4317 73.6083 73.7701 73.9704 74.6811 74.7979 75.0659 75.1243 75.5648 75.5881 75.7292 75.9050 76.7287 77.0908 77.1117 78.0415 78.5252 78.6545 78.8807 79.2230 80.1323 80.3311 80.6520 80.7073 81.0464 81.4823 81.5887 81.8098 82.1087 82.5332 82.9026 83.5226 84.2502 85.0482 85.4542 85.8731 86.0078 86.6898 87.1256 87.2068 87.6016 88.1556 88.4452 88.7179 88.7822 89.1356 89.5647 90.1899 90.5434 91.4449 91.6162 91.8650 92.3532 92.4435 93.4506 93.9294 94.1952 94.4147 94.5610 94.9241 95.7194 96.6095 96.9726 97.3181 97.6210 97.7763 98.3335 99.8686 100.3985 100.5372 101.3410 101.5490 101.7456 102.6298 102.8419 103.4021 103.4423 103.5002 103.8936 104.0351 104.2879 104.5421 104.5617 105.3670 105.6944 106.1066 106.8481 106.9538 108.9879 109.0511 110.1295 111.0744 111.5067 114.0726 114.3735 114.8043 115.4191 117.0912 117.5337 117.6775 118.6670 122.7528 123.8901 124.3889 125.4470 125.9971 126.4430 128.1959 131.5555 133.2694 133.9121 135.2366 135.3192 137.5482 138.1413 138.8799 139.2922 139.2966 140.4844 143.9097 143.9418 144.0274 144.2098 145.3528 145.4819 147.6878 147.7421 148.0577 148.3940 148.4546 149.6250 149.7075 151.1310 152.2857 152.9814 153.0206 153.0850 153.2450 155.0823 155.0993 155.2671 155.7906 156.8359 156.8452 157.0683 157.5871 158.3374 158.4204 158.4995 158.6227 158.7103 158.8299 158.8681 159.6852 160.1165 160.5519 160.9235 161.0266 161.1386 161.3466 161.5180 161.7887 161.9634 164.0812 164.2284 164.3356 164.5632 164.5888 164.6312 164.6885 164.7969 165.8308 165.9564 166.9457 167.0473 167.5867 167.6298 168.1618 168.2014 168.3401 168.6295 168.9665 169.4878 170.3969 170.4486 170.4730 170.8748 171.5938 171.8592 172.6241 173.0673 173.6436 173.8736 174.1850 174.2563 175.3045 175.7438 175.8677 176.4146 176.6545 177.2503 179.4506 179.6719 179.8766 179.9105 180.0123 180.5773 180.7858 181.4072 181.4326 181.7263 182.2565 182.5690 183.2221 183.3556 183.8238 184.6068 184.7478 185.7590 186.8411 187.1669 187.6126 187.8584 188.7055 189.6892 190.8273 190.8840 190.9646 192.2157 192.4417 192.7872 192.9103 193.8508 194.1260 194.2022 194.6464 195.2145 195.8833 196.7481 196.7644 197.0865 197.3877 198.1754 198.3880 199.1106 199.2725 199.3954 199.4867 199.5356 199.6313 200.2711 200.8568 201.5246 201.5790 202.0170 202.5448 202.7421 202.8162 203.4640 203.6112 204.4690 204.5842 205.0236 205.1130 205.2846 205.3280 206.4238 206.5584 206.7785 206.7966 207.6284 207.7773 207.9474 208.4208 209.0475 209.1697 209.4204 209.5030 209.5752 209.8230 210.1786 210.5351 210.9668 211.0262 211.4334 212.2108 212.5174 212.7624 213.2934 213.5220 213.6925 214.2521 214.7805 214.9502 214.9566 216.7029 217.3653 217.4654 218.3275 218.4489 218.6786 219.8231 219.8823 221.0895 221.5086 221.9508 222.0442 223.0170 223.0457 223.9518 224.4876 224.5441 224.8132 224.9177 225.0868 225.6148 226.3126 226.3731 226.5230 226.8098 226.8312 226.9986 227.1800 227.6694 227.6790 227.7001 228.5251 228.6282 228.7147 228.7428 229.6841 229.7762 230.0781 230.1837 230.2727 230.2984 230.8535 230.8787 230.9530 231.1670 231.7311 231.8691 232.6656 233.2512 233.3755 233.8357 235.6836 236.0588 236.1977 236.3621 236.5832 237.5990 237.9910 238.7777 238.9654 238.9967 239.2967 239.6196 239.8062 241.3662 241.9532 242.9904 243.8006 244.3238 245.0675 245.6301 245.7461 245.7833 245.9759 246.1909 246.2054 246.9010 247.2247 247.5421 248.0613 248.3866 248.8368 250.5805 251.4188 251.5842 253.0582 255.2089 255.4250 256.2759 256.8678 258.7002 258.8968 259.0050 259.0994 262.4312 262.6337 263.0643 263.2163 263.2748 264.4151 265.1615 265.3945 266.0953 266.7827 268.0155 268.7029 268.7417 269.0015 269.5341 269.6219 270.0297 270.6291 272.6302 272.8023 272.9848 273.5213 273.5982 274.0231 275.3052 275.4369 276.8125 278.3123 278.4181 278.4285 282.6612 283.1517 285.3594 285.3869 287.2593 287.7353 287.8771 288.1112 298.4978 298.9972 309.2455 309.4770 314.2467 314.7077 318.1324 319.4342 322.1146 322.3373 324.6543 325.5812 328.4093 330.0152 350.9989 351.9200 353.0783 360.4500 360.5069 368.0449 381.1852 398.5482 398.7726 689.7926 794.4914 794.7207 799.7859 800.2338 838.8956 839.8132 840.8652 841.4780 843.1916 846.0109 849.0435 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