Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C N C C C C H H H H H H H H 1 2 2 2 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 136.1097 AuxInfo=1/0/N:3,4,9,10,2,5,8,11,6,1,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19nNC3C3C3C3C2NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s1s4;s1;s6;s7;s8;s9;s7s10;s2;s3;s4;s5;s8;s9;s10;s11;/rC:-1.2327,-.0152,-.0705;-2.1412,.9065,.6147;-3.3659,.5452,.2437;-3.2959,-.5969,-.6779;-2.0275,-.9427,-.8779;-.0004,-.0022,.007;1.232,.0103,.0827;2.1318,.7709,-.787;3.361,.4943,-.3616;3.3021,-.4355,.7746;2.0366,-.7347,1.0527;-1.7404,1.6721,1.2599;-4.2753,1.0272,.5744;-4.1456,-1.0879,-1.1312;-1.5335,-1.7022,-1.4629;1.7232,1.387,-1.5722;4.2661,.8971,-.794;4.1571,-.8235,1.3102;1.55,-1.3596,1.7847; 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 627 RIJ-COSX (HFX calculated with COS-X)) on IntName C9H8N2_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 74 Dim 867 ENuc 531.7259349940 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 1.548e-05 Time for diagonalization 0.261 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.182 sec Total time needed 0.447 sec 7 6 6 6 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 136.1097 AuxInfo=1/0/N:3,4,9,10,2,5,8,11,6,1,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19nNC3C3C3C3C2NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s1s4;s1;s6;s7;s8;s9;s7s10;s2;s3;s4;s5;s8;s9;s10;s11;/rC:-1.2327,-.0152,-.0705;-2.1412,.9065,.6147;-3.3659,.5452,.2437;-3.2959,-.5969,-.6779;-2.0275,-.9427,-.8779;-.0004,-.0022,.007;1.232,.0103,.0827;2.1318,.7709,-.787;3.361,.4943,-.3616;3.3021,-.4355,.7746;2.0366,-.7347,1.0527;-1.7404,1.6721,1.2599;-4.2753,1.0272,.5744;-4.1456,-1.0879,-1.1312;-1.5335,-1.7022,-1.4629;1.7232,1.387,-1.5722;4.2661,.8971,-.794;4.1571,-.8235,1.3102;1.55,-1.3596,1.7847; 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 8 136.1097 AuxInfo=1/0/N:3,4,9,10,2,5,8,11,6,1,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19nNC3C3C3C3C2NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s1s4;s1;s6;s7;s8;s9;s7s10;s2;s3;s4;s5;s8;s9;s10;s11;/rC:-1.2327,-.0152,-.0705;-2.1412,.9065,.6147;-3.3659,.5452,.2437;-3.2959,-.5969,-.6779;-2.0275,-.9427,-.8779;-.0004,-.0022,.007;1.232,.0103,.0827;2.1318,.7709,-.787;3.361,.4943,-.3616;3.3021,-.4355,.7746;2.0366,-.7347,1.0527;-1.7404,1.6721,1.2599;-4.2753,1.0272,.5744;-4.1456,-1.0879,-1.1312;-1.5335,-1.7022,-1.4629;1.7232,1.387,-1.5722;4.2661,.8971,-.794;4.1571,-.8235,1.3102;1.55,-1.3596,1.7847; -455.15591401 531.72593499 -986.88184900 -1641.41328164 654.53143264 -909.11089256 453.95497855 2.00264549 36.999988506267 36.999988506267 73.999977012534 -19.326077174386 -1.357212477187 -20.683289651573 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 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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 -424.4919 -424.4913 -310.1025 -305.1174 -305.1169 -305.1160 -305.1150 -304.2291 -304.2290 -304.2116 -304.2115 -44.8218 -43.4367 -37.9009 -36.9971 -34.2578 -34.2566 -31.8110 -30.8794 -29.2528 -29.2496 -27.7679 -27.6843 -25.6412 -25.6313 -24.9821 -24.7363 -24.0734 -24.0728 -23.0773 -23.0764 -22.4852 -22.4616 -19.6179 -19.6124 -17.5386 -17.4947 -10.1432 -10.1314 -6.5304 -6.4274 -6.4223 -4.9806 -4.5086 -4.4165 -4.3613 -4.3552 -4.2339 -4.1779 -3.6424 -3.5152 -3.5149 -3.3874 -3.1128 -2.4289 -2.4286 -2.1915 -2.0062 -1.8563 -1.8558 -1.3405 -1.2843 -1.0173 -0.8019 -0.7925 -0.3205 0.0549 0.0616 0.1971 0.3462 0.9302 0.9331 0.9554 1.4366 1.6944 1.7261 1.7362 2.3067 2.3746 2.5515 2.5604 2.5632 2.9655 3.0551 3.0606 3.1796 3.1821 3.7104 3.9521 3.9531 4.0262 4.2174 4.4872 4.5026 4.5193 4.8818 5.1240 6.2110 6.2133 6.5578 6.6059 7.3276 7.3329 7.3822 7.3900 7.7893 8.0509 8.0539 8.4232 8.7361 8.7386 8.9105 8.9121 9.0374 9.5267 9.7097 9.7492 9.7508 9.7996 10.4901 10.9045 11.3528 11.3665 12.8886 12.9054 13.0011 13.0456 13.0595 13.3638 13.3643 13.5479 13.9450 13.9483 14.0236 14.2895 14.9739 15.0249 15.3374 15.3407 15.6077 15.7027 15.9509 15.9582 16.0130 16.0183 16.1559 16.1675 16.6255 17.0079 17.0122 17.1866 17.7689 17.7690 17.9464 18.8648 18.8664 19.1499 19.1552 19.1600 19.2463 19.5491 20.0031 20.0225 20.2833 20.2844 20.6072 21.0631 21.0736 21.5492 21.6123 21.7485 22.1476 22.1487 22.3010 22.3370 22.4667 23.2976 23.3086 23.3159 23.4723 23.5425 23.8343 23.9517 24.5006 24.9623 24.9732 24.9817 25.0581 25.9867 26.2481 26.2539 26.6490 27.4621 27.4821 27.8566 27.8624 28.2431 28.9624 28.9753 29.9916 30.0791 30.0823 30.1159 30.8706 31.3518 31.8802 31.9046 31.9511 32.1765 33.0644 33.0912 33.7933 33.8120 34.9931 35.1567 35.5485 35.6024 35.7375 35.7409 37.3399 37.5792 37.5812 38.4418 38.6852 38.7005 39.2346 39.3302 39.3316 39.8889 39.8927 41.0525 41.0640 41.1269 41.1558 42.8012 42.8033 42.8144 42.8608 43.1994 43.9965 44.0208 44.0316 44.0409 44.4534 44.8023 44.8040 44.9313 45.5901 45.8246 45.8382 46.0326 46.2181 46.3168 46.5464 46.5563 47.8404 48.0020 48.0210 48.0249 48.7021 48.7034 49.0432 49.1261 49.7586 49.7740 50.2142 50.3114 51.0171 51.0251 51.7838 52.0022 52.0758 52.1393 52.1432 52.1938 52.3036 52.3316 52.4780 52.9028 53.0521 53.0590 53.6210 53.6232 54.4237 54.7788 54.8544 54.8620 55.1086 55.1677 55.1807 56.0729 56.2747 56.6380 56.6467 56.8959 57.4092 57.4149 58.4087 58.4905 58.9080 58.9099 59.0548 59.2574 59.3015 59.3028 59.6602 59.6681 60.8771 60.9771 61.6072 61.8843 61.8915 61.8962 62.0931 62.7263 62.9120 62.9146 62.9844 63.2401 63.4089 63.9394 64.0178 64.3045 64.3064 64.8701 65.2131 65.2214 65.2288 65.6016 66.4918 66.6046 66.6241 66.6310 66.6331 66.8173 67.3590 67.3654 67.9441 68.1535 68.4141 68.4189 68.6856 69.4556 69.4601 69.7340 70.1307 70.1359 70.6455 70.7052 70.7133 70.7158 71.0293 71.1395 71.1490 71.5026 71.5837 73.0262 73.5938 73.8227 73.8252 74.0409 74.0555 74.0731 74.7115 76.0316 76.0407 76.3374 76.7213 77.5071 77.6930 77.7114 78.8093 78.9834 79.5002 79.8207 79.8289 80.1492 80.8065 81.6552 81.6575 83.2320 83.7177 84.1108 84.1417 84.9384 84.9402 85.3601 85.5245 86.3175 87.5954 87.6015 87.6442 88.0556 88.0580 88.1630 88.8447 88.8660 89.5330 89.7714 89.7771 89.8834 90.0192 90.4427 90.5645 90.8455 90.8619 91.7786 91.7815 91.9393 93.1081 93.1297 93.2967 94.0266 94.5263 94.8294 94.8523 97.0512 97.3776 97.3795 97.4120 97.4679 98.1179 98.2004 98.7576 99.6522 99.8742 99.8807 100.3999 101.4719 101.7246 101.7288 103.7756 103.7778 103.8421 105.0134 106.3658 106.6895 106.7205 108.0746 108.1207 108.1267 109.1548 109.1774 109.3677 111.2957 112.7621 114.6100 115.2321 116.1454 116.1875 118.0073 118.0408 118.6283 119.0625 119.4426 119.4436 121.6820 122.0043 123.0077 124.0073 125.4076 125.4389 126.1051 127.1164 127.3275 127.9587 127.9734 128.1237 128.5857 129.0311 129.0464 130.2189 130.3681 130.3788 131.3128 131.8838 131.8844 131.9454 132.6141 133.0204 134.4208 134.4566 134.9907 135.2409 135.2424 135.3043 136.1489 137.1313 137.1517 137.1692 138.6295 138.9695 138.9904 139.9027 140.0174 140.7881 140.8195 141.1183 141.1238 142.0614 142.0834 142.9652 142.9657 143.8495 144.3202 144.3205 144.8311 145.4901 145.8340 145.8453 146.8134 147.4150 147.4191 147.8246 147.9967 148.5430 149.3948 149.4717 149.8545 149.8599 149.8737 151.6030 151.6741 151.7037 152.6436 152.6445 153.0318 153.8257 154.3188 154.7560 154.8186 154.8532 154.8672 154.8843 155.7375 156.6668 156.7828 157.6955 157.7216 157.8005 158.5244 158.5408 159.0388 159.0694 159.0772 159.4434 159.5120 159.9225 159.9310 160.4307 160.4311 161.0570 161.2483 161.2960 161.6583 161.6614 161.7110 161.9768 162.0914 162.0953 162.6337 162.6446 162.7145 163.5306 163.5475 163.5547 164.0206 164.3272 164.8227 164.8258 165.4926 165.5685 165.7811 165.7982 166.0599 166.2751 166.2819 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210.7256 210.7406 211.8312 212.6847 213.1177 213.9062 213.9144 213.9336 214.6200 214.6216 214.9426 214.9738 215.8806 216.2068 216.4417 216.7181 217.0642 217.6705 217.6749 218.1422 218.4225 218.4645 218.4783 219.2146 220.2634 220.3515 220.3610 220.5348 220.8665 221.1425 221.1650 221.5554 221.5643 221.9124 221.9394 222.1340 222.1379 223.4661 223.4802 223.8556 225.5061 225.9838 226.2505 226.2587 226.3539 227.0323 227.0386 227.7859 228.4380 229.2079 229.7711 230.4077 230.4196 230.8195 231.3182 231.3252 231.8266 232.0147 232.9590 234.3673 234.3682 234.7048 235.4570 235.6696 235.6724 237.2046 237.2203 237.6419 238.9466 238.9745 240.0125 240.3986 240.4055 240.7879 240.9846 243.3091 244.9329 244.9398 245.0979 245.4148 245.8574 245.9590 246.1850 247.4644 247.4760 248.3354 253.4615 256.5830 256.5937 257.0407 257.0871 257.7180 257.7237 257.9236 259.5256 259.8916 259.8964 261.0722 262.1983 262.2061 262.4300 263.4466 263.4473 264.2298 264.2424 265.2491 265.2722 267.2677 267.2711 268.2874 268.8978 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