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 C N C N C H H H H H H H H 1 2 1 2 1 3 3 3 3 3 3 3 3 64.0455 AuxInfo=1/0/N:1,5,3,2,4/E:(1,2)(4,5)/CRV:3.2/rA:13nCNC2NCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s4;s5;s5;s5;/rC:-2.2771,-.5647,-.1046;-1.1751,.3789,.3424;-.0064,.3663,-.0384;1.161,.3291,-.4216;2.2967,-.4506,.2165;-1.8763,-1.281,-.8147;-3.0476,.0608,-.5533;-2.6439,-1.0513,.7979;-1.4445,1.1058,1.0288;1.4047,.8912,-1.2561;3.0432,.287,.5076;1.9226,-1.0039,1.072;2.6814,-1.113,-.5574; 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 333 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H8N2_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 38 Dim 525 ENuc 174.2187248272 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 5.076e-05 Time for diagonalization 0.053 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.095 sec 6 7 6 7 6 1 1 1 1 1 1 1 1 64.0455 AuxInfo=1/0/N:1,5,3,2,4/E:(1,2)(4,5)/CRV:3.2/rA:13nCNC2NCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s4;s5;s5;s5;/rC:-2.2771,-.5647,-.1046;-1.1751,.3789,.3424;-.0064,.3663,-.0384;1.161,.3291,-.4216;2.2967,-.4506,.2165;-1.8763,-1.281,-.8147;-3.0476,.0608,-.5533;-2.6439,-1.0513,.7979;-1.4445,1.1058,1.0288;1.4047,.8912,-1.2561;3.0432,.287,.5076;1.9226,-1.0039,1.072;2.6814,-1.113,-.5574; 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 64.0455 AuxInfo=1/0/N:1,5,3,2,4/E:(1,2)(4,5)/CRV:3.2/rA:13nCNC2NCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s4;s5;s5;s5;/rC:-2.2771,-.5647,-.1046;-1.1751,.3789,.3424;-.0064,.3663,-.0384;1.161,.3291,-.4216;2.2967,-.4506,.2165;-1.8763,-1.281,-.8147;-3.0476,.0608,-.5533;-2.6439,-1.0513,.7979;-1.4445,1.1058,1.0288;1.4047,.8912,-1.2561;3.0432,.287,.5076;1.9226,-1.0039,1.072;2.6814,-1.113,-.5574; -227.21456043 174.21872483 -401.43328526 -633.42833674 231.99505148 -453.79610016 226.58153973 2.00279379 19.000002986996 19.000002986996 38.000005973993 -9.647805143005 -0.679293533971 -10.327098676976 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -425.6470 -425.6464 -311.7414 -306.2529 -306.2509 -45.8668 -44.1406 -35.7781 -34.9297 -32.5512 -31.8150 -28.1832 -28.0058 -26.1783 -26.1614 -24.3468 -24.3077 -23.2046 -23.2037 -10.6534 -10.6499 -8.3000 -6.7595 -6.0118 -5.4674 -5.0710 -5.0100 -4.5782 -4.4779 -4.3817 -3.9407 -3.7496 -3.5211 -2.8147 -2.7230 -2.5376 -2.1974 -2.0954 -1.5244 -1.2021 -0.4515 -0.1410 0.6799 0.6990 0.7128 1.4405 1.6925 2.0814 2.2073 2.2424 2.5852 2.7002 2.8577 3.3065 3.4225 4.0542 4.5861 5.4342 5.8611 5.9166 6.2051 7.6172 7.8383 7.9956 8.4670 9.1980 9.4933 9.6583 10.4837 10.8912 11.1060 11.5070 11.5899 11.7396 12.1639 12.2843 13.2186 13.4722 13.6593 14.0420 14.6135 14.8951 15.4239 15.4700 16.0742 16.3039 16.5755 16.5826 17.0935 17.1090 17.8942 18.1449 18.4892 18.8960 19.1526 19.5325 19.9251 21.1488 21.2091 21.3818 21.6078 22.0921 22.4386 22.7954 22.8987 23.0420 23.4415 23.6969 23.8430 23.9965 25.5612 27.2606 27.4392 27.8473 28.9192 29.1545 29.6075 29.7422 29.9678 31.3291 32.2049 32.2894 33.6176 34.4792 34.8072 35.6349 35.7431 36.1578 36.4319 38.7197 38.7890 39.2468 39.3442 40.6326 41.2605 42.2569 42.5503 42.9300 43.0936 44.0433 44.6707 45.0193 45.1766 45.4230 45.8948 46.1211 46.7124 47.5651 48.0690 48.4778 48.9514 49.3783 49.4850 49.5113 50.1399 50.2986 51.0219 51.4284 51.5911 51.8487 52.4105 52.5417 53.0765 53.5336 53.5906 54.6136 55.0799 55.4816 55.8291 55.9369 56.5633 56.7834 58.1015 58.6031 59.0124 59.4923 60.1344 60.6705 61.0877 61.7704 61.8673 62.0265 62.3184 62.4038 62.9487 63.1725 63.3330 64.0949 64.1765 64.8419 66.1431 67.0383 67.1776 67.9074 68.3738 68.5074 68.8390 68.8654 69.6986 69.8299 69.9756 70.3060 70.7109 70.8260 71.4491 71.7474 72.7832 72.9068 73.5951 74.0839 74.1024 74.2899 74.9764 75.3917 77.3045 77.5971 78.1575 78.2587 80.2053 80.4918 81.3080 81.5603 81.8471 82.5336 83.6012 83.8993 84.3594 84.7963 85.3060 85.3250 85.5329 86.4419 86.5175 86.8896 88.9088 89.1478 91.2303 91.6573 91.6849 92.4463 92.6778 93.8927 94.4686 94.5130 95.8367 96.4546 97.5970 97.9371 98.6689 98.8938 99.6018 99.8866 99.9822 100.8883 102.1156 102.2732 104.6989 105.6644 107.0792 107.2563 107.4190 108.8903 109.1843 109.4833 114.4444 114.9684 119.0285 120.1747 121.6163 122.2033 125.1364 125.6294 125.8727 127.9417 129.6166 130.4283 130.6705 134.3483 136.4240 136.8671 137.4585 139.5878 140.9892 141.0745 142.4503 142.8185 144.7467 145.0827 146.6724 147.3793 147.7502 147.9490 149.3618 149.4443 149.6641 149.7527 150.1067 150.5246 152.1632 152.9653 153.0877 153.5198 154.0044 154.0510 154.5103 155.1658 155.5170 155.5521 155.7654 156.1820 156.6566 156.6747 156.9893 158.2217 158.3216 158.9701 159.6251 160.0893 160.5460 160.6446 161.3877 162.2200 162.7766 162.9986 164.7001 164.8534 166.2174 166.3710 166.5092 166.9009 168.0220 168.4268 169.6429 170.7400 170.7991 171.7327 171.9304 172.5678 172.6570 173.8666 174.4508 174.8604 176.0455 176.4169 177.6862 178.0946 178.7127 178.7284 180.0579 180.4805 181.8204 182.2541 182.4570 183.7018 184.3819 185.5010 185.9198 186.7848 188.6795 189.3656 190.4063 191.9261 191.9880 192.3985 192.7913 192.8836 193.5473 193.7287 194.1943 194.4081 194.5453 194.8294 195.4622 195.5807 196.7355 197.4427 198.2485 198.5109 199.1849 199.3936 199.4431 201.4054 201.9155 202.0087 203.2150 203.4743 203.7887 203.9089 204.7565 204.8432 205.2832 205.7933 206.0340 206.3144 206.6070 207.1652 207.5684 208.5053 209.1540 209.6311 209.8767 210.6802 211.4574 212.1908 214.1789 214.2291 215.0742 215.6259 216.5668 216.5964 218.0634 218.7418 219.1867 220.8917 221.1137 221.5577 221.8019 221.9031 221.9631 222.2954 222.6803 223.5403 223.5510 223.9397 224.1997 224.2536 224.5168 225.1085 225.1749 225.2052 225.2915 226.4587 227.2362 227.8477 228.3907 228.4951 229.7236 231.1384 232.2289 233.5915 234.2258 235.0598 235.3363 236.1420 236.9259 238.2730 239.2205 239.6781 239.7151 240.9020 240.9182 241.6311 242.0565 243.0764 244.2076 245.1843 245.3730 245.4969 245.9109 248.0128 249.2040 250.7939 250.9205 255.9495 256.1699 257.8787 258.1982 259.4160 259.5573 261.1924 261.2902 261.9285 262.4463 262.8604 263.1766 264.2991 265.5167 267.2060 268.2117 268.5414 269.3900 270.0102 270.8876 271.9247 272.7886 276.2530 277.0201 279.3339 279.6521 280.5435 281.7899 283.5945 283.7122 285.9429 287.5677 299.2382 300.3902 305.6876 306.1296 307.8200 309.0482 313.4078 314.9420 315.8918 316.9227 320.4523 324.3018 340.1667 340.8754 347.8391 348.3975 360.5957 360.9429 394.4560 395.9351 791.9275 792.7939 811.3420 1045.1514 1046.3364 4054.7314 4055.5956 4075.5257 5406.9728 5407.8387 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 C N C N C H H H H H H H H 0.009737 -0.078811 0.501367 -0.075955 0.010627 0.133699 0.177560 0.176913 0.329872 0.327684 0.179336 0.133000 0.174972 0 1 2 3 4 5 6 7 8 9 10 11 12 C N C N C H H H H H H H H 0.369217 0.682313 0.056965 0.682227 0.369275 -0.029164 -0.016742 -0.017599 -0.016492 -0.016480 -0.016774 -0.029043 -0.017702 0 1 2 3 4 5 6 7 8 9 10 11 12 C N C N C H H H H H H H H 5.9903 7.0788 5.4986 7.0760 5.9894 0.8663 0.8224 0.8231 0.6701 0.6723 0.8207 0.8670 0.8250 6.0000 7.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0097 -0.0788 0.5014 -0.0760 0.0106 0.1337 0.1776 0.1769 0.3299 0.3277 0.1793 0.1330 0.1750 3.6061 3.5012 3.8565 3.5012 3.6069 0.9815 0.9715 0.9714 0.9138 0.9148 0.9705 0.9822 0.9718 3.6061 3.5012 3.8565 3.5012 3.6069 0.9815 0.9715 0.9714 0.9138 0.9148 0.9705 0.9822 0.9718 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7404 0.9593 0.9315 0.9314 1.8466 0.8490 1.8457 0.7407 0.8499 0.9307 0.9598 0.9319 0 1 0 5 0 6 0 7 1 2 1 8 2 3 3 4 3 9 4 10 4 11 4 12 -227.674810051 -0.004588707 -227.679398757530 0.03719 -0.04700 -0.00982 -1.97039 2.46204 0.49165 0.21037 -0.26626 -0.05588 0.49491 1.25796