Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N C Se F F N C C H H H H H H H H H H H H 1 2 1 3 4 4 2 1 1 5 5 5 5 5 5 5 5 5 5 5 5 193.0130064 AuxInfo=1/0/N:1,3,8,9,5,6,2,7,4/E:(1,2,3,4)(5,6)(7,8)/rA:21nCNCSeFFNCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s7;s1;s1;s1;s3;s3;s3;s8;s8;s8;s9;s9;s9;/rC:1.7635,.4819,-1.5634;1.3211,-.4497,-.5431;2.4177,-1.1287,.1269;-.0136,.0971,.5728;-.3752,-1.6753,.8524;.3502,1.8644,.2664;-1.2936,.2344,-.7177;-1.6945,-.9845,-1.3946;-2.4111,1.0922,-.3618;.9163,.9395,-2.0664;2.4223,1.2715,-1.1903;2.3143,-.1008,-2.3042;2.9777,-1.6886,-.6237;3.1185,-.4465,.623;2.0483,-1.8495,.852;-.829,-1.5808,-1.6704;-2.1973,-.6835,-2.3155;-2.3827,-1.6088,-.8173;-3.1423,.6098,.2976;-2.9277,1.3723,-1.281;-2.066,2.0129,.1024; 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 582 RIJ-COSX (HFX calculated with COS-X)) on IntName C4F2H12N2Se_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 905 ENuc 940.5075030712 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 5.877e-05 Time for diagonalization 0.259 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.195 sec Total time needed 0.457 sec 6 7 6 34 9 9 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 193.0130064 AuxInfo=1/0/N:1,3,8,9,5,6,2,7,4/E:(1,2,3,4)(5,6)(7,8)/rA:21nCNCSeFFNCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s7;s1;s1;s1;s3;s3;s3;s8;s8;s8;s9;s9;s9;/rC:1.7635,.4819,-1.5634;1.3211,-.4497,-.5431;2.4177,-1.1287,.1269;-.0136,.0971,.5728;-.3752,-1.6753,.8524;.3502,1.8644,.2664;-1.2936,.2344,-.7177;-1.6945,-.9845,-1.3946;-2.4111,1.0922,-.3618;.9163,.9395,-2.0664;2.4223,1.2715,-1.1903;2.3143,-.1008,-2.3042;2.9777,-1.6886,-.6237;3.1185,-.4465,.623;2.0483,-1.8495,.852;-.829,-1.5808,-1.6704;-2.1973,-.6835,-2.3155;-2.3827,-1.6088,-.8173;-3.1423,.6098,.2976;-2.9277,1.3723,-1.281;-2.066,2.0129,.1024; 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 8 193.0130064 AuxInfo=1/0/N:1,3,8,9,5,6,2,7,4/E:(1,2,3,4)(5,6)(7,8)/rA:21nCNCSeFFNCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s7;s1;s1;s1;s3;s3;s3;s8;s8;s8;s9;s9;s9;/rC:1.7635,.4819,-1.5634;1.3211,-.4497,-.5431;2.4177,-1.1287,.1269;-.0136,.0971,.5728;-.3752,-1.6753,.8524;.3502,1.8644,.2664;-1.2936,.2344,-.7177;-1.6945,-.9845,-1.3946;-2.4111,1.0922,-.3618;.9163,.9395,-2.0664;2.4223,1.2715,-1.1903;2.3143,-.1008,-2.3042;2.9777,-1.6886,-.6237;3.1185,-.4465,.623;2.0483,-1.8495,.852;-.829,-1.5808,-1.6704;-2.1973,-.6835,-2.3155;-2.3827,-1.6088,-.8173;-3.1423,.6098,.2976;-2.9277,1.3723,-1.281;-2.066,2.0129,.1024; -2868.45491349 940.50750307 -3808.96241656 -5857.56167879 2048.59926222 -5734.19953113 2865.74461764 2.00094576 51.000073937006 51.000073937006 102.000147874012 -44.718340685993 -2.157065180553 -46.875405866546 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 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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 -12471.3939 -1626.5335 -1457.1713 -1457.1007 -1457.0907 -696.8983 -696.8966 -411.3251 -411.3231 -295.4676 -295.4658 -295.2704 -295.2691 -234.3486 -174.8793 -174.7563 -174.6583 -69.6813 -69.5590 -69.4496 -69.3599 -69.3068 -37.4527 -37.1997 -31.0652 -30.1855 -24.3826 -23.9438 -23.8521 -21.2070 -19.7415 -17.0709 -16.9876 -16.6578 -15.8500 -15.4578 -15.3921 -15.0823 -14.3048 -14.1012 -13.9103 -13.7967 -13.3575 -13.3389 -12.9398 -12.8902 -12.8263 -12.2691 -10.8861 -9.5549 -8.7620 1.3598 1.7328 2.1944 2.5714 2.5778 3.1178 3.3153 3.3876 3.3982 3.8230 3.9788 4.2230 4.3920 4.4255 4.6911 4.7001 5.2312 5.3933 5.6719 5.7810 6.0237 6.0373 6.5503 6.6943 7.0250 7.5384 7.6392 8.1393 8.5318 9.3623 9.4424 9.5843 9.6873 10.1220 10.2376 10.4710 10.5187 10.8871 10.9556 10.9589 11.1589 11.1749 11.4403 11.6950 11.7002 11.8244 12.2124 12.3892 12.4821 12.6355 12.8570 13.1903 13.4280 13.8830 14.0993 14.5175 14.8253 15.1878 15.5005 15.7232 15.8410 16.2940 16.3670 16.6931 17.3380 17.5299 17.7941 18.0295 18.0509 18.2715 18.7360 18.8412 19.2478 19.3686 19.6655 19.7994 19.8994 20.4146 20.6956 20.8819 20.9077 21.6601 21.7731 22.1858 22.2185 22.7523 23.4183 23.5198 23.5688 23.6879 24.0532 24.3357 24.5087 24.7860 24.8474 25.1956 25.4770 25.6045 25.7531 25.8250 25.9588 26.3363 26.8262 26.8804 26.9539 27.0351 27.3145 27.9957 28.2166 28.2693 28.4996 28.7293 28.7502 29.0730 29.3545 29.7562 29.7737 30.0367 30.6461 31.0835 31.2503 31.2856 31.6761 31.9883 32.2163 32.2864 32.4995 32.7676 32.7867 33.0979 33.1545 33.9320 34.1879 34.6129 34.6755 35.8639 36.2293 36.3066 36.4494 37.0606 37.1863 37.2835 37.5825 37.6567 38.2443 38.2873 38.4316 39.4372 39.7198 39.9010 39.9551 40.5676 40.7965 40.8180 40.9528 41.8205 41.8677 42.1175 42.4974 42.7854 42.7880 43.1583 43.5023 44.1466 45.5741 45.8953 46.2509 46.4383 46.5305 47.2044 47.4539 48.3913 48.4256 48.7230 48.8754 49.0546 49.1841 49.5635 49.6090 50.2572 50.8360 51.5738 51.6531 52.0777 52.2972 52.5077 53.0766 53.2472 53.7925 53.8880 53.9381 54.1630 54.3125 54.7151 54.9092 54.9537 55.3150 55.4819 55.7832 55.9537 56.2187 56.2825 56.5363 56.7434 57.1355 57.1549 57.3985 57.6936 58.0741 58.2449 58.4111 58.8164 59.4061 59.4747 59.7956 60.0892 61.0397 61.1138 61.2757 61.9000 61.9644 62.2667 62.3182 62.8055 62.8322 63.0395 63.3706 63.5057 63.7615 64.1613 64.4270 64.5359 64.5512 65.2757 65.4282 65.7034 65.8178 66.3577 66.5896 66.8069 67.0160 67.5290 67.6516 68.0999 68.1239 68.6363 68.6899 69.0891 69.1572 69.5536 69.8115 69.8339 70.3579 70.8792 70.9889 71.3905 71.5937 71.9245 71.9496 72.2447 72.5592 73.5762 73.7437 73.8962 74.2862 74.7022 74.8883 75.2224 75.4676 75.6456 75.7000 76.6854 76.9239 77.1672 77.5123 77.6013 78.1152 78.2220 78.4314 78.5505 78.9897 79.0250 79.7320 79.8938 80.2709 80.5895 80.8472 81.1399 81.3122 81.5330 81.7488 82.1246 82.2402 82.7234 82.7450 83.0159 83.0892 83.2444 83.6062 83.6918 83.8608 84.1667 84.3538 85.1152 85.4441 85.5390 85.6063 85.6762 85.9605 86.3538 86.5520 86.6812 87.1914 87.6830 87.7448 88.1323 88.6520 88.8068 89.1863 89.8994 89.9767 90.4572 90.9730 91.1405 91.3756 92.5873 93.1338 93.1793 93.6978 93.7659 94.2357 94.2533 94.7826 94.9551 95.4502 95.6827 96.0172 96.5029 96.5294 96.9164 96.9581 97.8085 98.0772 98.2340 98.3315 99.2243 99.3712 99.5923 99.7968 100.5371 100.8576 101.4210 102.2344 102.4101 102.9233 102.9389 103.6945 104.2692 104.8348 105.3118 105.4908 105.7064 106.5180 106.8822 107.3353 108.1405 108.3138 108.7616 109.1517 109.2681 109.9807 110.2627 110.3931 110.7356 110.8741 110.8878 111.2737 111.5079 112.5613 113.0381 113.5581 113.7538 114.6614 114.7696 115.1828 115.8842 116.4388 116.9404 117.6117 117.7688 118.2869 119.5168 119.6844 121.1298 121.6157 122.1421 122.6435 122.8549 123.0803 123.5696 123.6409 124.1006 124.7370 124.7853 125.6936 126.5999 126.7453 127.0757 127.3229 128.0145 128.7820 129.5295 130.1599 131.8091 131.9527 133.3907 134.2989 135.0174 135.6499 137.1311 139.9004 141.1417 143.7613 144.4228 145.5744 145.6876 145.7814 146.6723 147.6274 148.5444 148.7334 149.3165 149.7357 150.3831 151.3395 151.5198 152.0745 152.1958 152.4718 152.9311 153.9804 154.1871 154.7660 155.2765 156.0353 156.1045 157.7107 158.0884 159.0037 159.3364 159.5022 160.2698 160.8177 161.3971 162.0765 162.3523 162.3731 162.4015 163.0528 163.3754 163.5360 163.5951 163.9068 163.9317 164.3200 164.4789 165.0038 165.2631 165.2762 165.3698 165.5493 165.6799 166.1649 166.5799 166.8835 167.2734 167.3333 167.5053 167.5814 168.1153 168.2828 168.4538 168.8410 169.1007 170.0799 170.2847 170.3060 170.7760 170.8277 172.4811 172.9141 172.9624 173.3287 173.3345 173.4741 173.6423 173.9393 174.7717 174.8883 175.0670 175.1146 175.9670 175.9922 176.4526 176.7017 176.9678 176.9870 177.5556 177.8328 178.1320 178.4773 179.0473 179.0588 179.2327 179.3469 179.4079 179.6207 180.3750 180.4244 180.9146 181.5312 181.9455 183.3181 183.9425 183.9805 184.0826 184.9109 185.0397 185.3098 185.4583 185.6459 185.8829 186.5032 187.1977 187.5397 188.5558 188.6057 189.0387 189.8233 190.3850 191.2419 192.0031 192.0587 192.1670 192.8377 193.0344 193.4673 193.6655 193.8827 194.2759 194.5076 195.6801 196.3531 196.6441 197.1975 197.3362 201.6954 202.7649 203.4323 203.9764 204.3778 204.9629 205.2171 205.6738 205.8525 206.2112 206.4619 206.4804 206.7451 206.7999 206.8675 207.2965 207.3151 207.4414 207.7149 208.4324 208.5060 209.2714 209.4216 210.2536 210.3163 210.5087 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251.8169 251.9966 252.3690 252.5398 253.8932 254.6384 254.6637 255.9891 256.1832 257.0877 257.2831 260.0374 260.3136 260.6239 262.1706 264.1624 266.2938 267.9983 268.9774 269.0658 269.6105 270.8451 271.3356 271.3936 271.8095 272.3942 272.6158 273.0522 273.6415 273.8138 273.8625 273.9066 274.8198 275.2262 275.5361 275.6682 276.1711 276.2607 276.4994 276.9941 277.0202 277.3336 277.4473 280.3360 280.4302 280.7536 281.2279 281.9685 282.4370 283.0712 283.3694 284.3475 284.3847 285.5902 286.1172 288.6419 288.9278 289.2369 289.6158 291.0408 291.8136 291.9118 292.2830 292.6038 293.0292 294.5464 295.7419 297.5215 297.5756 310.1801 310.3168 316.3929 317.2297 320.7423 320.7694 320.8476 321.0115 321.0162 321.2081 321.2201 321.2499 321.2561 321.3348 321.3587 321.3809 321.5742 321.6904 324.0652 324.3671 324.9313 327.4316 330.1799 331.9711 332.6320 333.2815 334.9236 336.3789 336.4854 337.4001 339.8072 340.9911 368.5453 368.5583 371.8051 371.8717 380.5794 383.3247 388.7957 410.2041 410.3154 410.3661 410.5404 410.9126 411.3490 412.4443 412.7322 413.4775 413.6225 417.6381 417.6514 422.6247 424.1991 430.5379 436.4892 446.9339 447.1056 447.9069 448.3433 452.8911 453.3219 454.5557 455.7293 463.6316 464.8846 705.6032 803.0521 803.5423 806.4078 806.6325 851.7984 852.3867 852.6214 853.0564 855.8316 857.7350 857.8884 1046.3640 1047.1705 1498.2593 1500.1361 2252.6647 4066.0938 4066.4443 4068.9265 4069.2403 5407.9858 5408.8697 7636.6559 7812.9424 7815.3148 43733.6986 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N C Se F F N C C H H H H H H H H H H H H -0.017694 -0.404950 -0.060380 1.227054 -0.559192 -0.559254 -0.405335 -0.020762 -0.059581 0.088913 0.066007 0.060318 0.065173 0.049677 0.099118 0.089870 0.062771 0.065314 0.049391 0.066251 0.097289 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C N C Se F F N C C H H H H H H H H H H H H 0.069089 0.117743 0.066473 0.755468 -0.232255 -0.231959 0.117635 0.069203 0.066563 -0.067018 -0.069370 -0.062416 -0.059668 -0.071333 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