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 F N C C H H H H H H H H 1 2 3 1 2 2 4 4 4 4 4 4 4 4 83.0439032 AuxInfo=1/0/N:6,5,2,3,1,4/CRV:3.3/rA:14nNC3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:1.3566,-.3339,.7698;.758,.2428,-.2394;1.5261,.6045,-1.219;-.5092,.4975,-.3552;-1.5306,.1847,.6555;-2.0007,-1.2576,.6072;2.3603,-.4488,.7628;.8543,-.6852,1.57;-.8061,.9169,-1.2274;-2.3562,.867,.4664;-1.1383,.459,1.6368;-2.7669,-1.4082,1.366;-2.4407,-1.5023,-.3579;-1.2021,-1.9728,.8052; 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 C3FH8N2_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 582 ENuc 257.1984398158 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 6.290e-05 Time for diagonalization 0.079 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.138 sec 7 6 9 7 6 6 1 1 1 1 1 1 1 1 83.0439032 AuxInfo=1/0/N:6,5,2,3,1,4/CRV:3.3/rA:14nNC3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:1.3566,-.3339,.7698;.758,.2428,-.2394;1.5261,.6045,-1.219;-.5092,.4975,-.3552;-1.5306,.1847,.6555;-2.0007,-1.2576,.6072;2.3603,-.4488,.7628;.8543,-.6852,1.57;-.8061,.9169,-1.2274;-2.3562,.867,.4664;-1.1383,.459,1.6368;-2.7669,-1.4082,1.366;-2.4407,-1.5023,-.3579;-1.2021,-1.9728,.8052; 1 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 83.0439032 AuxInfo=1/0/N:6,5,2,3,1,4/CRV:3.3/rA:14nNC3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:1.3566,-.3339,.7698;.758,.2428,-.2394;1.5261,.6045,-1.219;-.5092,.4975,-.3552;-1.5306,.1847,.6555;-2.0007,-1.2576,.6072;2.3603,-.4488,.7628;.8543,-.6852,1.57;-.8061,.9169,-1.2274;-2.3562,.867,.4664;-1.1383,.459,1.6368;-2.7669,-1.4082,1.366;-2.4407,-1.5023,-.3579;-1.2021,-1.9728,.8052; -327.45325551 257.19843982 -584.65169533 -946.07781390 361.42611858 -654.07091230 326.61765679 2.00255834 24.000031302524 24.000031302524 48.000062605049 -12.904606523210 -0.889247911773 -13.793854434983 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 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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 -705.8210 -417.6546 -417.6396 -306.1812 -300.8910 -298.8185 -47.5178 -38.4703 -36.3179 -30.6413 -27.8948 -26.3975 -26.0013 -24.5904 -23.7429 -22.8443 -22.0157 -21.0955 -19.9256 -19.5866 -18.0717 -17.4925 -16.9153 -15.6331 -2.9640 -2.7075 -2.1129 -1.5486 -1.1766 -0.8468 -0.5503 0.1692 0.2609 0.3865 0.4883 0.8455 1.2587 1.5851 1.8103 2.2298 2.5328 3.1168 3.5493 3.8423 4.1922 4.4672 4.8497 5.3501 5.5353 5.7928 6.2266 6.3151 6.5986 6.7274 6.9537 7.2187 7.4761 7.9856 8.3885 8.8966 8.9352 9.1322 9.8852 10.1023 10.7692 11.0766 11.9997 12.2865 12.5476 12.8195 13.2841 13.4576 14.2946 14.3913 14.6134 14.9678 15.3619 15.9278 16.6943 16.8590 17.1413 17.6355 17.7719 18.3388 18.7154 19.0828 19.1768 19.9124 20.0686 20.5365 20.7745 21.1862 21.4908 21.8648 22.0886 22.3479 22.7540 23.0481 23.4804 23.9787 24.3614 24.6270 25.0221 25.2624 25.9701 26.4178 26.7847 27.2250 27.3441 27.7272 28.1592 28.5083 28.5569 29.4203 29.4662 29.8784 30.1920 30.8217 31.5638 31.6707 32.3050 32.6668 32.7652 33.3870 34.0820 34.5605 35.3884 36.1449 36.6039 37.6996 38.2562 38.5208 39.0475 39.3883 42.0487 42.4784 42.6289 43.4259 43.7148 43.8983 44.4398 45.3807 45.8861 46.5152 47.2191 47.5368 47.7022 48.4506 48.7314 49.2895 49.3433 49.7693 50.2502 50.4501 51.5235 51.9574 52.4614 52.6930 53.2111 53.7756 53.9512 54.1608 54.5318 54.5529 55.6029 55.6656 56.4203 56.8319 57.2289 57.5328 57.8727 57.9209 58.2968 58.6882 58.8643 59.3085 59.7930 59.9768 60.2422 60.4658 61.3083 62.0507 62.2904 62.9490 63.4665 64.5169 65.0932 65.8452 66.0661 66.4328 66.9131 67.0412 67.4147 67.6971 68.2185 68.6668 68.9049 69.2730 69.4472 69.9857 70.1216 70.4964 70.6386 71.3755 71.7916 72.4278 72.7017 73.2266 73.4887 73.9512 74.3588 74.5261 74.8882 75.3397 75.8272 76.6885 76.9545 77.4060 77.7064 77.8851 78.4675 78.6597 79.1723 79.2143 79.8254 80.2609 81.4040 82.1107 82.9674 83.4367 83.7435 84.2717 84.3305 85.1445 85.4591 85.9198 86.9494 87.1175 87.8660 88.5742 89.1535 89.5086 90.6649 90.9702 91.8027 92.1303 92.9810 93.5751 93.8636 94.7398 95.0403 96.0840 96.3575 96.6576 97.5912 98.2312 98.7821 99.4951 100.4262 101.8388 101.9423 102.8509 103.4203 105.5582 105.7225 106.3714 106.5705 106.7148 107.0699 108.0412 108.6786 108.8733 109.2662 109.8976 111.9108 112.9402 113.3011 114.3492 115.2927 116.6710 116.9211 117.8184 118.7019 119.7948 120.6464 121.5756 122.7927 126.5148 127.7423 127.8354 128.9019 129.6769 130.4413 131.4114 133.5651 135.0040 139.3293 140.2997 140.8075 141.7836 142.9708 143.4905 143.8265 144.6288 146.0747 146.5779 147.3347 148.2075 148.4830 149.2547 150.0370 150.4617 151.7340 152.6650 153.3445 153.5722 154.0416 154.4770 155.6210 155.9778 156.5764 157.4327 157.9725 158.3103 159.3558 159.8040 160.2319 160.5606 161.0871 161.8237 162.3575 162.5891 162.9490 163.0520 163.6479 163.9833 164.7379 164.8074 165.2546 165.5605 166.5836 166.8470 167.3297 168.1928 168.6414 169.2285 169.8729 170.5689 170.6616 171.4814 171.7133 172.1901 172.7590 173.2777 173.9836 174.2593 175.0123 175.1835 175.7504 176.2238 176.8605 177.0415 177.9490 178.5225 178.9778 180.5433 180.6901 181.9748 182.7746 183.1157 183.2165 183.6608 184.0132 184.5110 185.1112 186.2136 186.6717 187.0436 187.6147 188.1228 189.2011 189.4990 190.0243 190.1778 191.1843 192.0439 192.7026 193.7763 194.2177 194.4815 195.1636 196.0682 197.3632 197.7933 198.3238 198.6022 199.2550 199.4298 200.0694 200.9736 201.5662 202.0267 202.3363 203.4648 203.9507 204.4587 204.9915 205.2033 205.6082 206.0065 206.7941 207.1822 207.6089 208.2922 208.5865 209.1343 209.4393 209.8848 210.1388 211.0071 211.4048 211.5934 212.5009 212.5919 213.0997 213.4717 214.1741 214.4604 214.9911 215.4150 216.0162 216.4813 217.3170 217.6001 218.5237 218.9067 219.1959 220.3765 221.1655 221.3251 222.2196 222.3759 223.5887 223.6036 224.5540 224.8901 225.1540 226.2432 227.0524 227.9697 228.4166 228.8766 229.3920 230.1159 230.3812 230.6917 231.1544 231.4150 231.8855 231.9240 232.6505 233.4596 233.8834 234.7175 235.2081 235.7475 236.2134 236.6410 237.2137 237.6827 238.3417 239.2223 239.6102 240.5373 240.8175 241.9011 241.9689 242.4848 243.8183 245.3847 246.2544 246.7725 247.1945 247.5440 248.4265 248.7944 250.3994 250.5199 251.2180 251.9689 253.1251 254.0699 256.0778 256.4300 258.4375 259.2443 259.6549 260.7964 261.1769 262.6115 263.9040 265.4446 265.8308 267.2784 267.5340 268.0685 268.5357 270.2216 270.9605 272.1400 272.7937 273.6916 274.1190 276.0335 277.1170 279.0051 281.8499 283.2517 284.1429 286.1269 286.6588 287.3689 288.1522 288.8440 290.6816 292.4475 293.3553 297.5378 310.7155 312.2388 312.8715 313.0954 315.4475 316.6581 317.3300 317.9157 318.1616 319.6400 320.4049 322.5420 323.4800 325.9952 326.9519 328.5001 330.5721 332.3633 334.8850 335.7569 337.0353 339.5429 351.0864 353.0071 358.3666 366.0895 398.2659 401.8641 403.0496 409.2474 410.9920 413.0366 413.7146 415.7423 429.6663 437.5205 437.8151 440.8250 445.0436 452.4144 461.5282 466.9599 779.9223 799.4813 804.3401 1049.9901 1055.5562 1504.9934 4040.2145 4062.8225 4067.5220 5411.9035 5417.3251 7823.4251 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C F N C C H H H H H H H H -0.287139 0.541209 -0.147456 -0.233754 0.080696 -0.119482 0.271557 0.253324 0.256636 0.105000 0.067224 0.097377 0.080910 0.033898 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C F N C C H H H H H H H H 0.761950 -0.642632 0.513656 0.610896 0.058074 0.257650 -0.108093 -0.120698 -0.107164 -0.031053 -0.042041 -0.040185 -0.048989 -0.061368 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C F N C C H H H H H H H H 7.2871 5.4588 9.1475 7.2338 5.9193 6.1195 0.7284 0.7467 0.7434 0.8950 0.9328 0.9026 0.9191 0.9661 7.0000 6.0000 9.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2871 0.5412 -0.1475 -0.2338 0.0807 -0.1195 0.2716 0.2533 0.2566 0.1050 0.0672 0.0974 0.0809 0.0339 3.3409 4.1491 1.1761 3.2905 3.8077 3.8771 0.9618 0.9849 0.9736 0.9844 0.9889 1.0017 1.0048 1.0067 3.3409 4.1491 1.1761 3.2905 3.8077 3.8771 0.9618 0.9849 0.9736 0.9844 0.9889 1.0017 1.0048 1.0067 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 1.4354 0.9163 0.9369 1.1490 1.5003 0.8234 0.9212 0.9816 0.9650 0.9703 0.9666 0.9670 0.9686 0 1 0 6 0 7 1 2 1 3 3 4 3 8 4 5 4 9 4 10 5 11 5 12 5 13 -328.058406739 -0.005702677 -328.064109416232 -8.44154 8.43531 -0.00623 -4.10012 3.97099 -0.12913 5.84296 -5.10433 0.73863 0.74986 1.90599