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 N C N C C C C H H H H H H 1 2 1 2 2 2 2 3 3 3 3 3 3 88.0669 AuxInfo=1/0/N:5,6,4,7,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nNC2NC3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s1;s1;s4;s5;s6;s7;/rC:2.6686,-.1906,-.4043;1.4493,-.1025,-.2209;.2382,-.0163,-.0382;-.7558,-1.0585,-.3567;-1.9278,-.547,.0049;-1.7481,.8075,.556;-.4633,1.1464,.5407;3.1101,.1152,-1.289;3.3016,-.5773,.3174;-.4307,-1.9918,-.7905;-2.8747,-1.0615,-.0952;-2.5423,1.4441,.9235;.1016,2.0163,.8388; 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 409 RIJ-COSX (HFX calculated with COS-X)) on IntName C5H6N2_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 48 Dim 579 ENuc 270.9746969982 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 1.612e-05 Time for diagonalization 0.077 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.134 sec 7 6 7 6 6 6 6 1 1 1 1 1 1 88.0669 AuxInfo=1/0/N:5,6,4,7,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nNC2NC3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s1;s1;s4;s5;s6;s7;/rC:2.6686,-.1906,-.4043;1.4493,-.1025,-.2209;.2382,-.0163,-.0382;-.7558,-1.0585,-.3567;-1.9278,-.547,.0049;-1.7481,.8075,.556;-.4633,1.1464,.5407;3.1101,.1152,-1.289;3.3016,-.5773,.3174;-.4307,-1.9918,-.7905;-2.8747,-1.0615,-.0952;-2.5423,1.4441,.9235;.1016,2.0163,.8388; 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 88.0669 AuxInfo=1/0/N:5,6,4,7,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nNC2NC3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s1;s1;s4;s5;s6;s7;/rC:2.6686,-.1906,-.4043;1.4493,-.1025,-.2209;.2382,-.0163,-.0382;-.7558,-1.0585,-.3567;-1.9278,-.547,.0049;-1.7481,.8075,.556;-.4633,1.1464,.5407;3.1101,.1152,-1.289;3.3016,-.5773,.3174;-.4307,-1.9918,-.7905;-2.8747,-1.0615,-.0952;-2.5423,1.4441,.9235;.1016,2.0163,.8388; -301.97561894 270.97469700 -572.95031594 -923.48226256 350.53194662 -603.13141206 301.15579312 2.00272226 23.999995405156 23.999995405156 47.999990810312 -12.653743516757 -0.879525081511 -13.533268598268 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -425.7537 -425.5220 -311.7273 -306.0743 -306.0717 -305.1916 -305.1744 -45.8999 -44.2397 -38.4804 -35.1909 -33.4066 -31.9678 -30.9510 -30.1986 -28.5880 -26.3190 -26.1303 -25.7379 -24.7600 -23.7590 -23.3674 -20.6559 -18.4250 -11.2785 -10.7662 -8.1122 -7.3091 -5.9248 -5.7163 -5.4972 -5.2289 -4.8077 -4.6423 -4.0935 -4.0784 -3.4185 -3.0771 -2.6908 -2.6503 -2.4910 -2.2244 -1.8126 -1.6707 -1.3373 -1.1603 -0.7157 -0.0094 0.3294 0.7185 0.8220 0.9832 1.2328 1.5065 1.8608 1.9697 2.0797 2.1386 2.2498 2.6142 3.1445 3.3299 3.5687 3.6927 4.3674 5.1917 5.2847 5.7783 6.1911 6.4387 6.7053 6.7779 6.9895 7.6621 8.1667 8.2120 8.5630 9.0032 9.6258 10.1720 10.3187 10.5775 11.4610 11.6909 11.8291 11.9363 12.2331 12.4127 13.0684 13.2833 13.8059 14.2543 14.4468 14.4695 14.7607 15.0015 15.0532 15.3070 15.5721 16.2441 17.0228 17.0974 17.4231 17.5095 17.8038 18.1149 18.4461 18.7783 18.8809 19.5003 19.6893 20.4965 20.6330 20.6847 21.0883 21.3427 21.5262 21.7395 22.1854 22.6644 22.7697 23.1662 23.3051 23.3126 23.7551 24.3190 25.5680 26.3041 26.3906 27.0901 28.1906 28.2013 28.5181 29.0194 29.5659 30.5177 31.0304 31.2726 31.2789 31.9656 32.2917 32.5468 34.0569 34.1982 34.4181 35.3322 36.8040 38.1473 38.1939 38.5604 38.6073 39.9599 40.0033 40.3341 40.6816 40.8029 40.8696 41.0812 41.2709 42.4403 42.5723 43.2538 43.6251 44.2440 44.7932 44.8785 45.5797 45.9141 46.0148 46.1964 47.1094 47.4419 48.3080 49.0440 49.1425 49.4777 50.2402 50.2979 50.3880 50.9158 51.2099 51.3826 51.4363 51.8705 52.2856 52.6505 53.1084 53.6165 53.9257 54.4256 54.7952 54.8526 54.8875 55.4324 56.1734 56.7882 57.0558 57.0825 57.4395 57.9534 58.1698 58.4522 58.7790 59.5187 60.0496 60.2528 60.8216 60.9068 61.7494 62.0538 62.1779 62.7828 62.9613 63.3024 63.5211 63.6485 64.1983 65.4634 65.6176 65.8335 65.8486 65.8801 65.9141 66.2467 66.9369 67.2576 67.5908 67.8007 68.1417 68.7317 69.0197 69.8373 69.9503 70.6784 70.7830 70.8334 71.2633 72.3857 72.5526 72.8885 73.8835 74.4417 74.5961 75.3432 76.3609 76.7451 77.3415 77.4881 79.0950 79.3539 81.9310 82.3383 82.4811 83.4885 83.8674 84.7455 84.7711 85.2020 85.2739 86.6348 87.3198 87.4007 87.8173 88.4410 88.7058 88.8956 89.3123 89.3600 89.7762 90.1803 90.8961 92.7777 93.4572 93.5066 93.5792 95.4619 96.2892 96.4787 96.8139 97.1845 98.6628 99.3626 99.4155 99.5461 101.7118 102.8134 102.8487 103.9309 105.3305 105.4234 106.6913 107.1174 108.5531 108.7618 109.5903 113.1371 114.8900 117.2113 117.3008 117.3501 117.7946 119.5389 121.5501 122.5614 123.6242 124.4990 124.8316 125.9445 126.3806 126.8749 127.8505 128.0757 129.7822 130.1948 130.6071 130.7164 131.6192 133.2605 133.2759 134.1525 134.6207 134.8563 135.5006 136.0132 137.2589 138.0622 139.3483 139.4360 139.9320 141.0181 142.3323 143.8643 144.3087 144.6452 145.1060 145.9586 146.1058 146.4598 147.0483 147.6046 148.6392 149.2729 149.8370 149.8831 150.2387 151.4029 151.5067 152.6950 153.2476 153.7325 153.7755 154.0366 154.7457 155.2535 155.4028 155.6232 155.7881 157.4749 157.7669 157.7863 158.9922 159.3951 159.6167 159.8390 160.8080 160.9268 160.9541 160.9916 161.7408 161.7732 161.9645 163.1629 163.5127 163.9766 164.2067 164.4178 164.6688 165.2107 165.2946 167.2737 167.4421 167.5948 168.7541 168.8218 168.9505 169.9632 170.5488 170.8324 171.2780 171.5096 172.1072 172.4717 172.9335 173.3624 174.2241 174.3505 174.8751 175.0498 176.1643 176.3526 176.3670 177.1752 178.8916 180.0393 180.0588 181.0972 181.5086 181.5307 181.6021 183.2474 183.7821 183.8696 185.4150 186.5584 186.8855 187.4670 187.8324 188.9408 189.1538 189.9292 189.9399 190.8537 192.1463 192.5324 192.6787 192.8335 194.5241 195.6374 195.7292 197.1506 197.4694 197.5928 199.4820 199.9027 200.4222 202.0208 202.1111 202.2366 202.8665 203.9723 204.1234 204.1994 204.5289 205.6269 205.8007 206.7083 206.8676 207.5778 208.1501 208.4262 208.8184 209.2892 209.6479 209.6887 209.8361 211.2458 211.6531 212.1653 212.7355 213.9017 213.9247 214.2509 215.7222 215.8759 216.1029 216.3229 217.2838 217.3392 218.0901 218.3772 218.6176 219.3826 219.6414 220.2353 220.2843 220.4478 220.9901 221.0186 221.3390 224.0192 224.7283 225.1835 226.0512 226.6911 227.3746 228.3449 228.4740 228.8080 229.3288 230.3860 230.7601 231.3714 231.7478 233.0123 233.2582 233.8642 234.8516 234.9017 235.6992 237.3912 238.5117 239.7917 239.8882 240.2130 240.7500 241.0990 243.6109 243.9577 244.4791 244.6622 244.8998 247.4210 252.2009 252.9247 253.7381 253.7656 255.7073 256.0327 257.0861 257.8341 258.8699 259.8526 260.6213 260.6791 261.3588 262.4666 264.2992 264.9356 266.2130 267.5221 267.6975 268.6738 271.2719 273.1527 274.5044 280.5488 281.2222 282.9840 284.6897 285.9344 289.2436 290.2905 291.3655 292.7223 295.3069 296.5320 297.8841 298.3299 307.2805 307.4051 309.1390 312.9386 314.4010 315.5692 323.8546 335.0501 340.3392 342.1206 344.9907 345.2256 349.4546 353.8017 355.9380 386.9191 397.9637 773.0966 783.2798 800.4327 801.7650 811.3919 1041.9447 1048.3645 4035.0231 4044.6568 4062.9206 4063.9712 4075.7450 5403.6546 5409.6474 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 N C N C C C C H H H H H H -0.089412 0.485653 0.050514 0.021186 0.035952 0.031765 0.022473 0.347152 0.346899 0.174106 0.200226 0.201091 0.172396 0 1 2 3 4 5 6 7 8 9 10 11 12 N C N C C C C H H H H H H 0.861245 0.084058 0.505225 0.134257 0.199538 0.199168 0.135132 -0.010600 -0.010572 -0.040695 -0.008024 -0.007981 -0.040752 0 1 2 3 4 5 6 7 8 9 10 11 12 N C N C C C C H H H H H H 7.0894 5.5143 6.9495 5.9788 5.9640 5.9682 5.9775 0.6528 0.6531 0.8259 0.7998 0.7989 0.8276 7.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0894 0.4857 0.0505 0.0212 0.0360 0.0318 0.0225 0.3472 0.3469 0.1741 0.2002 0.2011 0.1724 3.5431 3.8538 3.5809 3.6469 3.7932 3.7910 3.6464 0.9044 0.9047 0.9794 0.9655 0.9651 0.9799 3.5431 3.8538 3.5809 3.6469 3.7932 3.7910 3.6464 0.9044 0.9047 0.9794 0.9655 0.9651 0.9799 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.8115 0.8480 0.8485 1.8221 0.8493 0.8495 1.7146 0.9577 1.0066 0.9380 1.7137 0.9380 0.9586 0 1 0 7 0 8 1 2 2 3 2 6 3 4 3 9 4 5 4 10 5 6 5 11 6 12 -302.575535883 -0.007259248 -302.582795130668 0.64052 2.23067 2.87119 -0.05252 -0.15489 -0.20741 -0.09142 -0.34272 -0.43414 2.91122 7.39974