Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C N C C O H H H H H H H H 1 2 1 2 2 3 4 4 4 4 4 4 4 4 80.0449 AuxInfo=1/0/N:5,4,2,1,3,6/CRV:3.3,6.1/rA:14nNC3NCCO1HHHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.1056,.0706,.418;.8732,-.1007,-.1789;-.1201,-.442,.7016;-1.4988,-.4883,.266;-2.1627,.8761,.152;.6932,.0462,-1.3679;2.8674,.1421,-.2346;2.3202,-.4761,1.2345;.0301,-.2127,1.6701;-1.5295,-.9986,-.6953;-2.0448,-1.1178,.9713;-3.2042,.7709,-.1542;-1.6555,1.4912,-.5897;-2.1521,1.4081,1.1049; 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 382 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H8N2O_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 48 Dim 582 ENuc 248.4886253384 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 6.860e-05 Time for diagonalization 0.060 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.110 sec 7 6 7 6 6 8 1 1 1 1 1 1 1 1 80.0449 AuxInfo=1/0/N:5,4,2,1,3,6/CRV:3.3,6.1/rA:14nNC3NCCO1HHHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.1056,.0706,.418;.8732,-.1007,-.1789;-.1201,-.442,.7016;-1.4988,-.4883,.266;-2.1627,.8761,.152;.6932,.0462,-1.3679;2.8674,.1421,-.2346;2.3202,-.4761,1.2345;.0301,-.2127,1.6701;-1.5295,-.9986,-.6953;-2.0448,-1.1178,.9713;-3.2042,.7709,-.1542;-1.6555,1.4912,-.5897;-2.1521,1.4081,1.1049; 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 16 80.0449 AuxInfo=1/0/N:5,4,2,1,3,6/CRV:3.3,6.1/rA:14nNC3NCCO1HHHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.1056,.0706,.418;.8732,-.1007,-.1789;-.1201,-.442,.7016;-1.4988,-.4883,.266;-2.1627,.8761,.152;.6932,.0462,-1.3679;2.8674,.1421,-.2346;2.3202,-.4761,1.2345;.0301,-.2127,1.6701;-1.5295,-.9986,-.6953;-2.0448,-1.1178,.9713;-3.2042,.7709,-.1542;-1.6555,1.4912,-.5897;-2.1521,1.4081,1.1049; -303.09254474 248.48862534 -551.58117008 -904.28042694 352.69925686 -605.39713479 302.30459005 2.00260649 23.999980942191 23.999980942191 47.999961884383 -12.417259029894 -0.878394216988 -13.295653246882 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 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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 -543.1968 -410.9310 -410.8824 -298.2212 -295.4102 -294.1518 -34.3687 -30.6014 -29.3780 -24.8647 -21.4037 -19.4870 -18.4024 -17.3161 -15.3230 -15.1482 -14.7414 -14.2557 -13.3413 -12.6554 -11.9880 -10.4014 -9.9607 -9.3619 1.5003 2.1231 2.6899 2.7971 3.3296 3.6218 4.0821 4.3262 4.4026 4.6462 4.8160 5.3659 5.9032 6.1367 6.3815 6.9617 7.3373 7.3743 8.1779 8.3007 9.0639 9.5429 9.6613 10.0770 10.4537 10.6138 10.8563 10.8590 11.1309 11.1469 11.5460 11.6733 12.0171 12.4594 12.7446 13.4304 13.4590 14.0363 14.4661 14.8759 15.6258 16.2149 16.4765 16.9853 17.4618 17.8028 18.5760 19.1024 19.2037 19.5357 19.7125 20.3740 20.8011 21.0024 21.3028 21.6291 22.3082 22.3787 22.8439 23.0133 23.5891 23.7219 24.3575 24.4560 24.6839 25.1598 25.4484 25.8346 25.8473 26.5984 26.6406 27.2196 27.2937 27.8770 28.1871 28.7139 28.8240 29.3430 29.6726 29.9939 30.2760 30.5965 30.8300 31.3147 31.6476 32.3144 32.5586 33.0390 33.4460 33.9757 34.3299 34.7909 35.0220 35.5945 36.2299 36.5575 36.7492 37.5128 37.9843 38.2560 39.6131 39.7286 40.2290 40.9170 41.8319 42.1303 42.5833 42.7825 43.1937 43.7589 44.3430 45.0916 45.2959 45.4918 46.1886 47.3254 47.6043 48.9871 50.2689 51.0831 51.2978 51.6609 52.5696 52.7822 53.1678 54.0575 54.4319 54.5678 55.2080 56.1634 56.6932 57.1211 57.5829 57.8402 57.9562 58.5555 58.7218 59.1171 59.8042 60.0252 60.1160 60.7614 61.1435 61.4707 61.7601 62.0195 62.5099 62.8326 62.9505 63.2634 63.7077 64.0858 64.3768 64.7903 65.0592 65.2728 66.0575 66.1766 67.0031 67.3405 67.9106 68.4484 68.8833 69.5604 70.3348 70.7830 71.0080 71.4273 71.6916 72.3349 72.5820 72.9061 73.3796 73.7473 73.9875 74.2748 75.0242 75.2544 75.6139 76.3075 76.6553 77.2137 77.6627 77.8571 78.4141 78.7398 79.3438 79.8213 79.9245 80.0943 80.4082 80.8630 81.3112 81.6256 81.7919 82.3401 82.9575 83.3352 83.8297 84.1319 84.2635 84.9415 85.0786 86.0725 86.2619 87.4062 87.4557 87.9327 88.6789 89.1114 89.7161 90.5909 91.1098 91.4427 92.1677 92.4881 93.8481 94.1039 94.2173 94.8840 95.3668 96.2628 96.7460 96.9484 97.3275 98.1385 98.7174 99.8941 100.3219 100.8880 101.5076 102.0884 102.9729 104.2474 104.5590 104.7621 105.5921 106.3187 106.6223 106.9907 108.5229 109.5942 109.8495 110.7591 110.9236 111.2108 111.4218 111.6843 112.3087 112.5794 113.6958 114.5467 114.7874 115.4498 116.4297 117.7496 118.5461 118.7569 120.0513 120.7025 121.5279 122.3988 122.9822 123.7274 124.9864 125.6226 127.5922 128.5503 129.7209 131.0927 132.3724 132.7084 133.9957 134.3869 137.6403 138.5781 140.1831 141.5410 142.8718 146.0312 146.6352 147.1705 147.9179 148.8905 149.7735 150.2157 151.5913 152.1225 152.4800 154.6000 155.2512 155.9166 157.0285 157.7112 158.5351 158.8723 159.6371 160.7751 161.2368 161.7237 162.5923 163.7426 163.9970 164.3538 165.0974 165.2039 165.7384 166.3313 166.4316 166.7439 167.0546 167.4444 167.9618 168.1574 169.1045 169.5406 170.7279 171.1841 171.4276 172.0141 172.4410 172.9007 173.2467 173.5451 174.3650 175.4543 175.6894 176.4254 176.7809 177.2976 177.3444 177.5791 178.3246 179.0518 179.6242 179.9957 181.0207 181.8465 182.0193 182.7350 183.0812 183.7256 184.8752 185.2898 185.9005 187.1953 187.6604 188.0588 188.2226 188.8074 188.9319 189.6986 190.1821 191.4188 191.8744 193.2069 193.8156 194.1687 194.7216 195.4346 195.7915 196.2900 196.5221 197.6282 198.1515 198.5212 199.0422 200.1122 201.4053 201.7619 203.3755 204.0882 204.1558 204.6964 205.3199 205.6708 206.0948 206.7422 207.4710 207.7341 208.3404 208.6709 209.8114 210.0719 210.7360 211.3651 211.7474 212.0848 212.5026 212.6741 213.7024 214.0315 214.8140 214.9255 215.5357 216.0120 216.5584 216.8548 217.2988 217.5243 217.9102 218.6848 219.4041 219.5441 220.0830 220.5729 221.0633 221.4976 221.8063 222.3230 223.3090 223.5649 224.0812 224.9798 225.3235 225.3971 225.7854 227.1518 227.3348 227.5048 228.0141 229.0825 229.4026 231.7574 232.0155 233.1542 233.2573 233.4685 233.8401 234.7272 235.2766 235.4777 235.7559 235.8847 236.1513 236.6982 236.8665 237.0587 238.5439 238.8000 239.3917 239.5335 240.7055 241.0168 241.0602 241.6450 241.9746 242.9440 244.6209 245.1017 245.3431 246.0694 246.3049 247.4356 248.4718 249.3624 250.2337 251.1336 251.5538 251.8193 252.2255 252.4349 252.8322 253.8441 254.2431 254.8023 256.7735 256.9264 257.6516 258.6722 259.7602 260.8815 261.4502 262.9570 263.9737 265.3154 266.1822 267.7911 268.1236 268.8099 270.5046 271.1186 272.0430 272.2506 272.4427 273.2382 274.3407 275.6195 276.1790 276.7265 276.8307 277.2001 277.5547 277.8330 279.5415 281.5156 282.6109 283.3424 284.6917 285.3381 287.8709 288.5286 289.7363 290.8130 291.3899 292.2218 293.9482 294.5744 295.9509 299.3353 301.7449 304.2579 306.7529 311.6456 312.3159 316.3153 317.5357 319.6058 321.8796 322.4268 325.1485 325.5766 326.5518 327.7275 328.6239 330.7203 331.4109 332.6083 333.4584 333.9415 335.6311 335.9724 336.8319 340.7404 343.3885 343.8593 348.4166 361.5039 369.8039 370.3585 381.0427 396.8129 403.0560 405.4362 416.9717 419.9792 786.3437 804.9794 808.6467 1055.6862 1057.9826 1333.4193 4047.2000 4068.3897 4071.7368 5417.7207 5419.3283 6942.7725 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C N C C O H H H H H H H H -0.425833 0.488707 -0.386136 0.116958 -0.179599 -0.493100 0.219443 0.184570 0.168846 0.077720 0.048301 0.050312 0.094881 0.034929 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C N C C O H H H H H H H H 0.641316 -0.817489 0.525292 -0.006271 0.231398 0.256202 -0.172381 -0.185203 -0.177001 -0.045371 -0.058621 -0.063537 -0.058427 -0.069907 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C N C C O H H H H H H H H 7.4258 5.5113 7.3861 5.8830 6.1796 8.4931 0.7806 0.8154 0.8312 0.9223 0.9517 0.9497 0.9051 0.9651 7.0000 6.0000 7.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4258 0.4887 -0.3861 0.1170 -0.1796 -0.4931 0.2194 0.1846 0.1688 0.0777 0.0483 0.0503 0.0949 0.0349 3.0558 4.2554 3.0202 3.8258 3.8437 1.9856 1.0043 1.0100 1.0233 1.0035 0.9868 1.0062 1.0004 1.0007 3.0558 4.2554 3.0202 3.8258 3.8437 1.9856 1.0043 1.0100 1.0233 1.0035 0.9868 1.0062 1.0004 1.0007 -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 1.1528 0.9648 0.9682 1.1770 1.9141 0.8990 0.9741 0.9402 0.9741 0.9790 0.9799 0.9791 0.9757 0 1 0 6 0 7 1 2 1 5 2 3 2 8 3 4 3 9 3 10 4 11 4 12 4 13 -303.700100626 -0.005845814 -303.705946439646 -5.01527 5.14788 0.13261 0.94345 -1.25641 -0.31296 3.08829 -1.63545 1.45284 1.49207 3.79253