Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Se N C C C C C C O H H H H H H H H 1 2 1 3 3 3 3 3 3 4 5 5 5 5 5 5 5 5 195.03699999999995 AuxInfo=1/0/N:7,6,8,5,9,4,1,3,10,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:18nNSe3NC3C3C3C3C3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s2;s1;s1;s3;s5;s6;s7;s8;s9;/rC:2.1193,1.197,.2293;1.4387,-.3211,-.5381;.1584,-.5007,.7892;-1.1328,-.0002,.5784;-2.244,-.8342,.6974;-3.5218,-.3304,.5227;-3.7124,1.0048,.1994;-2.6077,1.8337,.0703;-1.3258,1.3465,.2699;2.3867,-1.5804,-.2222;2.8991,1.5753,-.2985;2.3983,1.0497,1.195;.1837,-1.4592,1.121;-2.1053,-1.8846,.9262;-4.3715,-.992,.6278;-4.7104,1.3946,.0533;-2.7432,2.8801,-.1703;-.4747,2.0126,.2097; 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 587 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H8N2OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 100 Dim 842 ENuc 814.9856621472 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 5.980e-06 Time for diagonalization 0.188 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.331 sec 7 34 7 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 195.03699999999995 AuxInfo=1/0/N:7,6,8,5,9,4,1,3,10,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:18nNSe3NC3C3C3C3C3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s2;s1;s1;s3;s5;s6;s7;s8;s9;/rC:2.1193,1.197,.2293;1.4387,-.3211,-.5381;.1584,-.5007,.7892;-1.1328,-.0002,.5784;-2.244,-.8342,.6974;-3.5218,-.3304,.5227;-3.7124,1.0048,.1994;-2.6077,1.8337,.0703;-1.3258,1.3465,.2699;2.3867,-1.5804,-.2222;2.8991,1.5753,-.2985;2.3983,1.0497,1.195;.1837,-1.4592,1.121;-2.1053,-1.8846,.9262;-4.3715,-.992,.6278;-4.7104,1.3946,.0533;-2.7432,2.8801,-.1703;-.4747,2.0126,.2097; 0 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 8 195.03699999999995 AuxInfo=1/0/N:7,6,8,5,9,4,1,3,10,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:18nNSe3NC3C3C3C3C3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s2;s1;s1;s3;s5;s6;s7;s8;s9;/rC:2.1193,1.197,.2293;1.4387,-.3211,-.5381;.1584,-.5007,.7892;-1.1328,-.0002,.5784;-2.244,-.8342,.6974;-3.5218,-.3304,.5227;-3.7124,1.0048,.1994;-2.6077,1.8337,.0703;-1.3258,1.3465,.2699;2.3867,-1.5804,-.2222;2.8991,1.5753,-.2985;2.3983,1.0497,1.195;.1837,-1.4592,1.121;-2.1053,-1.8846,.9262;-4.3715,-.992,.6278;-4.7104,1.3946,.0533;-2.7432,2.8801,-.1703;-.4747,2.0126,.2097; -2817.80314500 814.98566215 -3632.78880715 -5529.59442721 1896.80562007 -5632.85422336 2815.05107836 2.00097763 50.000034936809 50.000034936809 100.000069873618 -43.794812020642 -2.113294727703 -45.908106748345 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 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-411.1536 -296.1264 -294.9372 -294.9124 -294.8434 -294.7350 -294.6963 -233.9099 -174.4127 -174.3797 -174.2628 -69.1905 -69.1486 -69.0128 -68.9872 -68.9489 -32.6927 -30.5154 -29.0981 -28.0863 -25.1789 -24.6356 -21.7493 -20.7059 -20.0146 -17.8733 -17.2445 -16.6215 -15.8834 -15.4147 -14.9801 -14.6457 -14.4737 -13.3584 -12.8756 -12.7378 -12.1964 -11.3872 -11.1392 -10.2782 -9.6571 -8.6979 -7.7686 1.0335 1.4147 1.8534 1.9316 2.2519 2.4202 2.6274 2.9357 3.0974 3.2817 3.6755 4.1182 4.4585 4.5426 4.7528 5.4194 5.4592 5.7131 5.7933 6.0445 6.0897 6.3532 6.5030 6.7814 7.0276 7.4445 7.8945 8.0353 8.1063 8.5093 8.7952 9.0635 9.0778 9.3861 9.4950 9.5256 9.7682 9.8622 10.2517 10.5143 10.6154 10.7485 10.8400 11.1337 11.5572 11.6201 11.6945 11.8284 11.9565 12.2226 12.6239 12.7703 12.8281 13.1293 13.1971 13.6371 13.7697 14.0539 14.2355 14.8903 14.9448 15.2467 15.4330 15.8776 16.3098 16.6019 16.8302 16.9724 17.1187 17.6615 17.8944 18.0006 18.4796 18.7462 18.9374 19.2987 19.6617 20.2601 20.3855 20.5410 20.8631 21.3285 21.4730 21.6978 22.1903 22.4609 22.5676 22.6150 22.8961 22.9711 23.3768 23.5060 23.6118 23.7519 24.0588 24.2398 24.4492 24.8511 25.1157 25.2807 25.5995 25.7271 26.3018 26.5161 26.8266 27.0757 27.3217 27.5392 27.6885 27.7121 27.8312 28.1026 28.1554 28.5177 29.0101 29.1592 29.4792 29.7399 29.8604 30.0189 30.2394 30.6241 30.6901 30.9250 31.0099 31.4277 31.5098 31.7312 32.0114 32.2000 32.9192 33.0577 33.4871 33.8075 33.8748 34.0505 34.3192 34.5130 34.8317 34.9349 35.2296 35.4840 35.6664 36.1222 36.4459 36.7858 37.0990 37.2628 37.5046 37.7474 38.0550 38.1698 38.6731 39.1699 39.6151 39.8305 40.1451 40.7264 41.1550 41.8510 41.9346 42.5566 42.9775 43.1099 43.7700 44.0782 44.4021 44.7718 45.0950 45.4731 45.4827 45.7167 46.2627 46.3522 46.6470 46.8675 47.3760 47.4526 47.8439 48.4042 48.9874 49.7624 50.0090 50.1465 50.4795 50.9963 51.4983 51.6884 51.8807 52.1291 52.5277 52.7381 53.3300 53.4505 53.7195 54.1792 54.4746 54.8203 55.1719 55.4327 55.7864 56.5822 56.6932 57.0168 57.1932 57.3758 57.5036 57.6466 58.3977 58.4862 58.6538 59.1067 59.3329 59.4653 59.5789 60.3643 60.7598 60.8130 60.9969 61.5456 61.7741 62.2267 62.5293 62.7660 62.9430 63.2147 63.6947 63.8851 64.1281 64.5539 64.5643 64.6690 64.8910 65.1256 65.2983 65.4730 65.7097 65.8646 66.1077 66.6787 66.7503 66.7846 66.9763 67.5413 67.8500 68.2928 68.4228 69.0431 69.2551 69.5993 69.8710 70.1033 70.2383 70.5758 70.7767 71.0494 71.0964 71.3947 71.5072 71.5831 71.9295 72.1557 72.4425 72.5688 72.9846 73.1679 73.3836 73.7239 73.8803 74.1893 74.5519 74.6737 74.9640 75.5242 75.6105 75.8667 75.9056 76.0521 76.2491 76.5291 76.7907 77.0328 77.2802 77.4942 77.7351 78.1910 78.3293 78.6641 78.8330 79.3901 79.6377 79.9055 80.3291 80.5133 80.6705 81.1335 81.4291 81.5467 81.8064 82.1370 82.6016 82.9987 83.1282 83.2836 83.9702 84.5208 84.6743 85.1720 85.5987 85.8359 86.1893 86.2171 86.7405 87.1453 87.9839 88.3297 88.5447 89.1020 89.2938 89.6111 90.3398 90.6746 91.0178 91.4465 91.5601 92.0239 92.5853 93.4843 93.7206 94.1162 95.2714 95.5530 95.8348 96.3294 96.3786 96.5895 97.0322 97.5137 97.7892 98.0030 98.2961 98.5796 99.1951 99.4580 99.8623 100.1092 100.4211 100.7961 101.4166 101.7995 102.0195 102.7021 103.1494 103.4064 104.0678 104.2616 104.3577 104.6757 105.0358 106.3208 106.4852 106.6761 106.9770 108.0990 108.1849 108.7870 109.7354 110.1332 110.4122 111.3994 111.8723 112.3775 112.7884 113.4995 113.9694 114.6391 114.9689 115.1989 115.9929 116.3809 116.8516 116.9751 117.4255 117.7890 118.1409 118.6612 119.0426 120.3219 120.7278 121.3910 121.7134 122.8649 123.1107 123.3073 125.2040 126.0340 126.7589 127.0853 127.8194 129.3287 129.6792 130.4293 131.7750 132.4284 133.1381 133.9833 134.5143 134.7439 135.6345 136.6225 137.2056 137.9909 138.5572 139.3369 139.7443 140.6645 141.3573 141.4654 142.8286 143.0142 143.5443 143.8468 143.9231 144.8061 145.5568 145.7372 146.0680 146.6754 147.1801 148.1340 148.3643 148.7649 149.1278 149.8092 149.9803 150.4449 151.4222 151.8072 152.2090 152.3136 152.7767 153.0126 153.4506 154.5260 155.3016 155.3430 155.9738 156.0948 156.3530 156.7731 156.9749 157.8362 159.5621 160.0325 160.2568 160.4795 161.1974 161.6740 162.5673 163.1581 163.4287 163.8960 164.1407 164.6929 165.0156 165.6372 165.8854 166.2187 166.4361 166.6012 166.8606 167.7319 168.1638 168.6557 168.8423 168.9004 169.4250 169.6775 169.9831 170.2692 170.5096 171.0789 171.7683 171.8768 172.5745 172.8159 172.9914 173.3145 173.4870 173.6703 174.3276 175.3494 175.5049 175.7906 175.8530 176.5965 176.7780 177.0992 177.2563 177.3247 177.5733 178.2042 178.4990 178.8652 179.3408 179.5589 179.8421 180.3162 180.3952 181.0148 182.0483 182.1961 182.8224 182.9037 183.7255 184.0470 184.8171 185.7642 186.1238 186.1915 186.6284 186.8288 186.9178 187.7240 187.9190 188.2076 188.6675 188.8899 189.5937 189.7808 190.3560 190.5605 190.9100 191.3736 191.8386 192.4676 193.2057 194.5665 195.0962 195.2244 195.7962 196.0413 196.3194 196.7213 196.8767 197.2252 197.7843 198.6445 198.9922 199.3879 199.4627 200.2325 200.7168 201.0459 201.9472 202.2656 202.4093 204.1034 204.6407 204.7848 205.3800 205.7419 206.1291 206.4234 206.6264 206.8363 207.6343 208.4030 208.8535 208.9815 209.1757 209.6745 209.8143 210.4416 210.8626 211.1121 211.3837 211.6752 212.7971 213.3449 213.4593 214.2238 214.4039 215.5569 215.9126 216.6294 216.9886 217.3011 218.1334 218.4124 219.0577 219.6871 220.3497 220.4638 220.7603 221.1148 221.7409 221.8002 222.1750 222.6238 222.7141 223.2964 223.6825 224.1425 224.7726 225.3428 225.7695 226.5154 226.8344 227.0103 227.2589 227.3371 227.6983 228.1415 228.3459 229.0409 229.3476 229.8156 230.5372 231.3976 231.6631 231.9105 232.1739 232.4687 232.7040 232.9822 233.3732 233.7868 233.8122 234.2910 234.4813 234.6311 235.0570 235.1349 235.2855 235.9856 236.1365 236.5470 237.0427 237.3331 237.9549 238.1816 238.3755 238.5870 239.1331 239.7179 240.6171 240.8385 241.5259 241.6234 242.2356 242.5523 243.0917 243.5325 244.0690 244.6794 245.1690 245.4615 246.3019 247.3666 247.5465 247.7216 248.2616 248.9716 250.0249 250.3258 250.5364 250.6865 250.7903 251.0139 251.1544 252.5691 252.8372 253.0086 253.9996 254.2841 254.3900 254.7908 255.5397 256.0987 256.8526 259.2097 259.9521 261.1886 262.5452 262.9402 264.1409 264.4038 265.3209 265.9287 266.4988 266.9801 267.6591 268.4906 269.6869 270.4245 270.7947 271.2729 271.5463 271.6191 272.4223 273.0190 274.0841 274.6586 274.9825 275.4418 276.0566 277.3344 278.3751 279.3175 279.7340 280.6216 282.7714 283.1866 284.3298 285.1085 288.5640 288.9881 289.9366 290.9728 291.2938 294.8172 296.1059 300.6001 301.8410 302.8646 305.4471 307.2761 309.4260 309.8858 310.8499 313.3908 313.9547 315.0410 317.4914 321.3043 323.5033 324.3898 325.0188 326.2513 327.0162 327.3685 329.4732 329.9707 331.0915 332.5142 336.8587 338.8787 340.2980 346.7583 347.8853 351.2867 354.2605 354.7945 359.6566 367.5234 373.6184 381.2641 383.9243 390.7345 400.5722 413.3777 414.5837 702.0845 773.9999 789.4249 792.8978 802.4791 806.2740 815.0033 851.2148 851.9391 853.4579 854.0258 855.2228 856.1529 860.6525 1051.6218 1052.0871 1324.7581 2249.3437 4037.0638 4052.0056 4055.4256 4064.0157 4067.8799 4077.2786 5412.5525 5412.9653 6932.6318 7633.5510 43727.3760 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Se N C C C C C C O H H H H H H H H -0.539457 1.061671 -0.532757 0.165374 -0.089130 -0.096861 -0.118062 -0.099457 -0.080479 -0.692414 0.158555 0.198543 0.197816 0.077718 0.092505 0.091948 0.096334 0.108153 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Se N C C C C C C O H H H H H H H H 0.341843 0.738036 0.299826 -0.308641 0.063399 0.063940 0.055480 0.064144 0.054221 -0.363238 -0.249267 -0.236361 -0.218833 -0.060808 -0.057593 -0.063320 -0.057598 -0.065232 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Se N C C C C C C O H H H H H H H H 7.5395 32.9383 7.5328 5.8346 6.0891 6.0969 6.1181 6.0995 6.0805 8.6924 0.8414 0.8015 0.8022 0.9223 0.9075 0.9081 0.9037 0.8918 7.0000 34.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5395 1.0617 -0.5328 0.1654 -0.0891 -0.0969 -0.1181 -0.0995 -0.0805 -0.6924 0.1586 0.1985 0.1978 0.0777 0.0925 0.0919 0.0963 0.1082 2.9217 3.6311 2.8458 3.6952 3.7430 3.8303 3.8313 3.8161 3.7237 1.7608 1.0425 1.0265 1.0171 0.9910 0.9867 0.9888 0.9850 0.9899 2.9217 3.6311 2.8458 3.6952 3.7430 3.8303 3.8313 3.8161 3.7237 1.7608 1.0425 1.0265 1.0171 0.9910 0.9867 0.9888 0.9850 0.9899 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9441 0.9862 0.9592 0.8833 1.6670 0.9903 0.9466 1.2938 1.3003 1.3666 0.9835 1.3609 0.9813 1.3626 0.9823 1.3608 0.9813 0.9735 0 1 0 10 0 11 1 2 1 9 2 3 2 12 3 4 3 8 4 5 4 13 5 6 5 14 6 7 6 15 7 8 7 16 8 17 -2818.924653722 -0.014899725 -2818.939553446698 -23.12455 22.59179 -0.53276 7.57765 -6.70297 0.87468 8.97537 -8.99736 -0.02199 1.02440 2.60381