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 N Se F N C H H H H H H 1 2 3 1 4 5 5 5 5 5 5 137.9825032 AuxInfo=1/0/N:5,3,1,4,2/CRV:5.3/rA:11nNSe3FNCHHHHHH/rB:s1;s2;s2;s4;s1;s1;s4;s5;s5;s5;/rC:1.0006,.4098,-1.2346;.3124,.2318,.3589;.5446,-1.4538,.6348;-1.3706,.3392,-.0345;-1.9976,-.1148,-1.2779;.7416,-.2385,-1.973;1.9848,.6569,-1.2532;-1.9713,.4042,.7809;-1.5727,.4149,-2.1281;-1.9293,-1.1929,-1.4203;-3.0473,.1597,-1.2214; 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 320 RIJ-COSX (HFX calculated with COS-X)) on IntName CFH6N2Se_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 68 Dim 497 ENuc 427.5009189322 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 9.056e-05 Time for diagonalization 0.047 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.081 sec 7 34 9 7 6 1 1 1 1 1 1 137.9825032 AuxInfo=1/0/N:5,3,1,4,2/CRV:5.3/rA:11nNSe3FNCHHHHHH/rB:s1;s2;s2;s4;s1;s1;s4;s5;s5;s5;/rC:1.0006,.4098,-1.2346;.3124,.2318,.3589;.5446,-1.4538,.6348;-1.3706,.3392,-.0345;-1.9976,-.1148,-1.2779;.7416,-.2385,-1.973;1.9848,.6569,-1.2532;-1.9713,.4042,.7809;-1.5727,.4149,-2.1281;-1.9293,-1.1929,-1.4203;-3.0473,.1597,-1.2214; 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 8 137.9825032 AuxInfo=1/0/N:5,3,1,4,2/CRV:5.3/rA:11nNSe3FNCHHHHHH/rB:s1;s2;s2;s4;s1;s1;s4;s5;s5;s5;/rC:1.0006,.4098,-1.2346;.3124,.2318,.3589;.5446,-1.4538,.6348;-1.3706,.3392,-.0345;-1.9976,-.1148,-1.2779;.7416,-.2385,-1.973;1.9848,.6569,-1.2532;-1.9713,.4042,.7809;-1.5727,.4149,-2.1281;-1.9293,-1.1929,-1.4203;-3.0473,.1597,-1.2214; -2650.99347093 427.50091893 -3078.49438986 -4520.86326541 1442.36887555 -5299.69115874 2648.69768781 2.00086676 33.999989239851 33.999989239851 67.999978479702 -36.001711419660 -1.532507319080 -37.534218738740 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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 -12477.6877 -1632.8932 -1463.5197 -1463.4778 -1463.4617 -704.2341 -417.2848 -417.2652 -300.4949 -240.7222 -181.2379 -181.1625 -181.0616 -76.0176 -75.9720 -75.8246 -75.7667 -75.7113 -44.7353 -36.9825 -35.0134 -29.6186 -27.1250 -23.7643 -23.2141 -22.2783 -21.6931 -21.2645 -20.5811 -19.9264 -18.5278 -17.6237 -16.9368 -15.6330 -4.3240 -3.9339 -2.7079 -1.8803 -1.5397 -1.4177 -0.5163 -0.0505 0.1008 0.3027 0.7261 1.2286 1.7637 1.9294 2.6526 3.0383 3.2279 3.9097 4.0756 4.5393 4.6594 5.5711 5.9046 6.0864 6.5246 6.8153 7.1357 7.2950 7.4786 7.8120 8.0680 8.2247 8.5165 9.6792 9.8719 10.6151 11.1534 11.6673 12.0536 12.9058 13.5314 13.8172 14.4949 14.7589 15.0367 15.7577 16.6935 17.1365 17.4662 17.7296 18.1961 18.8173 19.1852 19.3131 19.9010 20.3472 21.0855 21.5713 22.0221 22.1135 22.8515 23.5348 23.7079 24.2211 24.9462 25.0929 25.5821 25.8145 25.8193 26.0037 26.4914 26.8383 27.7196 27.8487 28.0088 29.0217 29.0908 29.3754 29.8829 30.3109 30.5406 31.4805 32.5085 33.1723 33.6595 34.0813 34.3024 34.7262 35.5528 36.0036 36.3012 37.4336 37.8335 37.9281 38.8700 39.1875 39.6620 41.0064 41.2029 42.4286 43.7820 44.0762 45.3284 45.6676 46.3024 46.7054 46.7635 47.9514 48.6099 49.2906 50.0797 50.2798 51.0385 51.3731 52.1767 52.5959 53.2849 53.3906 54.1153 55.0321 55.4578 56.3596 57.0800 57.3878 57.7208 58.4962 58.8806 58.9695 59.4334 59.7841 60.1218 60.7105 61.0874 61.7807 62.5583 62.8407 63.8015 63.9136 64.4993 65.2180 65.5742 65.7204 66.0770 66.6458 66.8871 67.5797 68.5775 68.8861 69.4986 69.7558 69.8033 70.3189 70.5472 71.0117 71.5606 72.2645 72.4113 72.8331 73.0970 73.7850 74.4215 74.7135 75.3690 75.7120 75.8238 76.3102 76.8923 77.7422 78.3145 79.1985 79.3683 80.1341 80.2317 80.5934 82.0959 82.4749 83.0348 83.1124 83.7021 84.1481 84.8049 85.1063 85.7426 87.0542 87.7263 88.5577 89.0491 89.8438 90.2410 91.3220 92.2780 93.0447 93.5931 94.3755 94.9149 96.2848 97.5498 97.9625 98.7176 99.0221 100.0608 101.1197 102.4589 103.1414 103.9958 104.4828 105.4408 105.6386 105.9938 107.1873 108.2389 108.8592 109.0814 111.0677 112.7091 113.6442 114.9159 115.3762 115.9976 116.9738 118.2361 118.6735 119.6548 121.0121 122.2920 122.4132 123.9629 125.0296 125.8040 128.6010 130.6448 133.8785 134.1220 134.4702 136.7853 137.5477 137.9166 139.2070 141.7950 143.9750 145.2260 145.5596 147.5588 148.2773 150.5220 151.8287 153.9375 155.0643 155.0782 156.7307 156.9937 158.0471 158.8377 159.0627 159.3891 160.0755 160.3020 160.8377 161.2324 161.9858 162.2704 164.9100 165.0951 166.4452 166.7609 167.6176 168.2981 169.4742 169.8502 170.5793 172.3415 172.5929 173.3572 174.3152 175.4569 176.2011 177.3394 178.4242 178.7377 179.2938 179.5034 180.5255 181.6851 182.1201 184.8009 185.7510 186.6159 187.5334 188.2031 189.3289 189.5231 190.3887 191.1755 192.0765 193.2684 194.4328 195.0787 197.2042 198.0429 198.4318 198.8580 199.4699 200.0484 200.6623 201.3171 202.0240 202.2419 202.8042 202.9215 203.3342 203.5613 205.2266 205.7356 206.7504 207.1517 209.4829 210.1097 210.8210 211.0689 211.2786 211.8523 212.2365 212.7228 214.1254 214.7071 215.2783 215.7431 216.3772 216.5147 216.8094 217.9637 218.9706 219.9212 220.8657 221.6646 222.0350 222.8893 223.2765 224.2885 225.5078 226.4637 226.9075 227.8244 228.0770 228.5229 228.8089 229.2711 229.9719 230.4706 231.5768 232.0571 232.5490 233.4603 233.8977 234.6078 234.9403 235.7480 237.1409 237.3666 238.2502 238.5290 240.1704 240.5486 240.7485 242.5482 243.2598 244.2355 244.7309 245.6694 246.5390 247.3973 249.6025 250.2728 251.0588 251.8896 252.8743 254.4120 255.2478 255.6784 257.8335 259.0507 260.8402 262.3772 263.2498 264.8489 265.7921 266.4238 267.4825 267.8538 269.7456 270.1238 270.6249 272.1024 275.1143 275.2124 276.3041 278.4371 279.0489 283.6404 285.0698 288.8224 289.2821 294.8457 303.7848 305.3387 309.8941 313.8020 313.8145 314.1930 314.2340 314.2613 314.6298 315.3133 316.5157 316.7856 317.4258 318.5959 319.8280 320.2811 320.6655 321.9732 322.8513 323.7557 329.7273 364.4192 365.8454 373.0877 375.4744 395.4346 402.0980 402.2771 403.9038 404.3635 406.7372 409.2849 409.9435 410.9474 412.6546 432.4549 437.4394 438.6998 446.1410 446.9914 456.7331 694.5854 798.5852 844.2270 845.7563 846.0492 846.7339 849.3827 850.1702 853.7657 1044.6381 1047.6491 1491.2270 2241.6541 4061.3735 5405.8530 5408.4149 7625.8279 7805.7935 43718.8142 1.0000000 0 1 2 3 4 5 6 7 8 9 10 N Se F N C H H H H H H -0.427358 1.203027 -0.370601 -0.385051 -0.020918 0.238866 0.227184 0.215781 0.098409 0.110721 0.109939 0 1 2 3 4 5 6 7 8 9 10 N Se F N C H H H H H H 0.418370 0.961961 -0.065737 0.266379 0.151794 -0.186653 -0.190346 -0.193968 -0.059713 -0.060510 -0.041576 0 1 2 3 4 5 6 7 8 9 10 N Se F N C H H H H H H 7.4274 32.7970 9.3706 7.3851 6.0209 0.7611 0.7728 0.7842 0.9016 0.8893 0.8901 7.0000 34.0000 9.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4274 1.2030 -0.3706 -0.3851 -0.0209 0.2389 0.2272 0.2158 0.0984 0.1107 0.1099 3.1246 3.5219 0.9405 3.1011 3.8005 0.9966 1.0021 1.0098 0.9884 0.9875 0.9945 3.1246 3.5219 0.9405 3.1011 3.8005 0.9966 1.0021 1.0098 0.9884 0.9875 0.9945 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.2088 0.9322 0.9484 0.8762 1.2829 0.8385 0.9503 0.9685 0.9766 0.9667 0 1 0 5 0 6 1 2 1 3 3 4 3 7 4 8 4 9 4 10 -2651.711109418 -0.006455344 -2651.717564762532 -9.15671 8.76064 -0.39607 -0.84158 1.41840 0.57681 -11.05606 10.22646 -0.82960 1.08527 2.75855