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 14 15 16 17 18 N C F F N C C C C C C H H H H H H H H 1 2 3 3 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 150.08510639999997 AuxInfo=1/0/N:9,8,10,7,11,6,2,3,4,1,5/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNCFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:2.1303,-.7138,.9716;1.8233,.0464,-.1593;2.82,.9169,-.5334;1.7182,-.8081,-1.2157;.6824,.8501,.0267;-.6218,.3556,.1338;-.9315,-.9312,.5712;-2.2574,-1.3236,.6726;-3.2931,-.461,.3511;-2.9842,.8201,-.0796;-1.6659,1.2235,-.1892;2.9497,-1.2931,.86;2.1812,-.1581,1.8113;.7417,1.7144,-.4887;-.148,-1.6225,.8425;-2.4781,-2.3277,1.0111;-4.3228,-.7801,.4345;-3.7724,1.5147,-.3389;-1.4426,2.2278,-.5319; 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 627 RIJ-COSX (HFX calculated with COS-X)) on IntName C7F2H8N2_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 867 ENuc 621.5507667789 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 5.763e-06 Time for diagonalization 0.202 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.148 sec Total time needed 0.353 sec 7 6 9 9 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 150.08510639999997 AuxInfo=1/0/N:9,8,10,7,11,6,2,3,4,1,5/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNCFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:2.1303,-.7138,.9716;1.8233,.0464,-.1593;2.82,.9168,-.5334;1.7182,-.8081,-1.2157;.6824,.8501,.0267;-.6218,.3556,.1338;-.9315,-.9312,.5712;-2.2574,-1.3236,.6726;-3.2932,-.461,.3511;-2.9842,.8201,-.0796;-1.6659,1.2235,-.1892;2.9497,-1.2931,.86;2.1812,-.1581,1.8113;.7417,1.7144,-.4887;-.148,-1.6225,.8425;-2.4781,-2.3277,1.0111;-4.3228,-.7801,.4345;-3.7724,1.5147,-.3389;-1.4426,2.2278,-.5319; 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 8 150.08510639999997 AuxInfo=1/0/N:9,8,10,7,11,6,2,3,4,1,5/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNCFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:2.1303,-.7138,.9716;1.8233,.0464,-.1593;2.82,.9169,-.5334;1.7182,-.8081,-1.2157;.6824,.8501,.0267;-.6218,.3556,.1338;-.9315,-.9312,.5712;-2.2574,-1.3236,.6726;-3.2931,-.461,.3511;-2.9842,.8201,-.0796;-1.6659,1.2235,-.1892;2.9497,-1.2931,.86;2.1812,-.1581,1.8113;.7417,1.7144,-.4887;-.148,-1.6225,.8425;-2.4781,-2.3277,1.0111;-4.3228,-.7801,.4345;-3.7724,1.5147,-.3389;-1.4426,2.2278,-.5319; -579.37405542 621.55076678 -1200.92482220 -2027.15149344 826.22667125 -1157.39999863 578.02594321 2.00233227 41.000012365016 41.000012365016 82.000024730032 -22.585951828088 -1.547436991176 -24.133388819264 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 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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 -699.0069 -698.9587 -411.2258 -410.9254 -301.0721 -296.0766 -294.7412 -294.6901 -294.6337 -294.4729 -294.4319 -41.2630 -39.3624 -31.7922 -29.9931 -28.1028 -24.9830 -24.8733 -22.3671 -20.6795 -20.4488 -19.2101 -19.0204 -18.5107 -17.5621 -16.6946 -16.3868 -15.9133 -15.4470 -15.1057 -14.8558 -14.6381 -14.3177 -14.2186 -13.2658 -12.4606 -12.0038 -11.1894 -10.8300 -8.4910 -7.5752 1.7119 1.8460 2.0666 2.1965 2.3920 2.9382 3.0662 3.2866 4.0497 4.3884 4.4476 4.7808 4.8974 5.3504 5.5531 5.6798 5.8756 6.0649 6.2445 6.4894 6.8371 6.9461 7.2989 7.6563 7.7046 7.9193 8.4058 8.7102 8.8400 9.0267 9.3986 9.5720 9.6862 9.7336 9.8402 10.0528 10.1821 10.3844 10.6031 10.7117 11.0297 11.2878 11.5322 11.6387 11.9594 12.0260 12.1099 12.4082 12.6162 12.9443 13.1170 13.2885 13.6062 13.9935 14.2335 14.3812 14.4767 14.8561 15.3219 15.4463 15.5446 15.8084 16.4404 16.6208 16.8088 17.0612 17.1325 17.1805 17.4500 17.8645 18.2917 18.4295 18.7684 18.9486 19.2959 19.7637 20.1948 20.3842 20.6997 20.7581 21.0763 21.5463 22.0030 22.0423 22.2314 22.4403 22.7726 22.9858 23.1290 23.4486 23.6058 23.6930 23.8521 23.9868 24.2544 24.3566 24.8699 25.0032 25.5330 25.7899 26.0160 26.4027 26.5251 26.7963 26.8735 27.3430 27.7128 27.8397 28.0222 28.1472 28.3293 28.4968 28.8823 29.0193 29.2556 29.4056 29.8342 30.1300 30.2718 30.6142 30.8296 31.0162 31.3037 31.3989 31.6093 31.7358 32.1768 32.3463 32.5764 33.3305 33.4721 33.8685 34.2008 34.2808 34.4515 34.8787 34.9534 35.1482 35.4451 35.6257 35.8415 36.2741 36.7746 37.4612 37.6468 37.8240 38.2875 38.6298 39.1854 39.4002 39.5849 39.9431 40.3630 41.4074 42.0590 42.2736 42.3150 43.3257 43.5794 44.6003 44.9098 45.7279 45.8002 45.9695 46.4689 47.0890 47.2547 47.4893 47.5793 47.7102 48.4146 48.6497 49.1275 49.6170 50.0133 50.5164 50.8008 51.0539 51.3213 51.5799 51.6956 51.8803 51.9741 52.3045 52.5021 52.8940 52.9896 53.4087 53.6842 53.9218 54.1635 54.4212 54.8006 55.1089 55.6580 55.7275 56.3147 56.6075 56.7520 56.9398 57.2793 57.3194 57.6699 57.8921 58.1865 58.2386 58.6480 58.8444 58.8624 59.1341 59.3747 59.5532 60.0014 60.1000 60.4430 60.7963 61.2855 61.4679 61.5854 62.0437 62.2281 62.5193 62.9335 63.2913 63.6264 63.8409 64.1620 64.3106 64.5945 64.7774 65.2880 65.3285 65.6156 65.8597 65.9474 66.2016 66.4930 66.6244 67.0117 67.3554 67.7687 68.0508 68.5181 68.7222 69.0803 69.3227 69.5375 69.6357 70.1260 70.2372 70.6331 71.0336 71.3789 71.5163 71.5680 71.7624 71.8773 72.2376 72.5731 72.7311 73.0232 73.2689 73.6379 73.9627 74.0809 74.3473 74.9664 75.0804 75.3175 75.4812 75.5388 76.0704 76.1317 76.4759 76.6456 77.0701 77.4498 77.5739 77.6692 78.1369 78.5760 78.7302 78.8170 79.1468 79.2861 79.3700 79.5896 80.1027 80.2554 80.6031 80.8945 81.0931 81.5982 81.6955 82.3601 82.6668 83.2536 83.7296 83.7594 84.1430 84.9344 85.0489 85.2031 85.4080 86.2410 86.5290 86.9130 87.0175 87.6822 88.2096 88.4480 89.1589 89.2360 90.0297 90.2860 90.6681 91.3757 91.7929 92.1702 92.4911 92.8904 93.0824 93.1808 94.1328 95.0736 95.4186 95.9968 96.1782 96.7570 97.1604 97.5234 97.7502 98.0116 98.6049 99.0456 99.5070 99.8262 100.0485 100.3987 100.4607 101.1306 101.7384 102.0725 102.3108 103.0171 103.1464 103.6445 103.9623 104.2511 104.9929 105.5216 105.8715 106.5816 106.6928 107.6084 107.9995 108.6603 109.1948 110.4047 110.7426 111.1630 111.4075 112.1921 112.6395 113.3195 113.7689 114.3634 115.0636 115.6586 116.4647 117.0571 117.2611 117.9766 118.2148 118.8090 119.6317 119.8166 119.9752 120.4357 121.2677 121.4003 122.4185 122.7641 124.0488 124.8634 125.1242 126.2966 126.5867 127.3169 127.8310 129.0818 129.7201 130.5575 130.7543 132.1855 132.4172 133.2251 133.9686 134.1539 135.0021 135.6689 136.4276 137.0874 137.4589 137.8184 138.8799 139.5007 139.9506 140.2046 140.4794 140.9650 141.4149 141.5647 143.2645 143.3372 143.9292 144.2714 144.7828 144.9871 145.5199 146.1376 146.8093 147.2402 148.0441 148.1545 148.6047 149.0083 149.1585 150.1589 150.3397 150.8209 151.1479 152.1435 152.3338 152.5843 153.0733 153.2344 153.8022 154.6710 155.1114 155.7040 155.8950 156.2078 156.4832 156.7590 156.8470 157.0852 157.3628 158.2444 159.6225 159.8449 160.1143 160.6481 160.9174 161.1707 161.4226 162.0923 162.3943 162.5745 163.0667 163.2281 163.6256 163.9040 164.4611 164.6475 165.0577 165.5176 165.9784 166.2557 166.7332 167.0377 167.3260 167.5057 167.8737 168.2688 168.4355 168.6927 168.8774 169.0938 169.3427 169.6607 169.8148 170.1193 170.4701 171.3594 171.6617 172.1289 172.3594 172.5283 172.8968 173.2931 173.4333 173.7592 173.7862 173.9659 174.3771 175.1666 175.4996 175.7660 176.0728 176.1575 176.6597 176.9027 176.9832 177.2485 177.7203 177.8517 177.9228 178.3918 178.5554 179.0991 179.3955 179.5931 179.8928 180.5008 181.2522 181.3174 181.8406 182.0967 182.4553 182.8571 182.9177 183.1194 183.6966 184.2597 184.8858 184.9778 185.3571 185.8182 185.9827 186.2077 186.6148 186.8015 187.3051 187.4273 187.8065 188.2461 188.5836 189.1515 189.3426 189.5260 189.7269 190.0677 190.5218 190.9956 191.3443 191.4869 192.1314 192.6610 193.5082 193.7956 194.6220 194.8581 195.0349 195.2346 195.8442 196.5411 196.7128 197.0091 197.3699 197.8125 198.3720 198.6997 199.1467 199.6932 199.8953 200.2726 200.6043 200.8678 201.1028 202.1054 202.4318 202.8785 203.0998 203.5467 203.8501 204.9695 205.2790 205.4587 206.0007 206.5759 207.0462 207.5298 208.1500 208.3532 209.0091 209.2091 209.3978 209.6104 209.9910 210.3794 210.6672 211.1192 211.3637 211.5518 212.1799 212.5080 212.5456 213.0820 213.3145 213.9605 214.4880 215.6657 215.9954 216.5259 216.9526 217.2887 217.9635 218.0280 218.9906 219.4129 219.9866 220.2691 220.8086 221.0497 221.7743 222.2371 222.5945 222.9876 223.2768 223.7926 224.3400 224.6013 225.3073 225.8584 226.3954 226.5841 226.9276 227.1666 227.6238 227.8619 228.0113 228.5050 228.7761 229.1443 229.6920 229.9391 230.1454 230.6884 231.0095 231.9502 232.1884 232.6054 232.7716 233.1321 233.5895 233.8695 233.9855 234.3363 234.4795 235.1758 235.6212 235.7532 235.8208 236.2541 236.6736 237.0608 237.7939 237.9827 238.1563 238.3573 239.4299 239.9141 240.4461 240.8647 241.4912 241.7789 242.5166 243.1684 243.7554 244.1033 244.7193 245.0415 245.3928 245.5162 245.8166 246.2458 246.8322 247.1278 249.0485 250.0842 250.4279 251.1338 251.4825 252.9465 253.7593 254.0283 255.0356 255.8856 256.5139 257.2536 259.0312 260.1774 261.6911 262.1062 263.9918 265.0351 265.6420 266.2133 267.2618 268.1301 268.5269 269.1929 270.5414 270.9904 271.4865 271.8176 272.5971 272.7080 273.0072 274.6023 274.9693 275.2743 276.4350 276.8202 277.2856 278.9842 279.7300 280.4765 282.1012 282.4063 283.4520 284.3175 284.8962 286.5585 287.1154 287.9910 289.1223 290.4817 291.3535 292.7504 294.5150 297.1650 297.5217 301.4340 301.6207 303.4598 305.9164 307.4596 309.4441 315.2866 316.3731 318.4168 319.3998 319.5195 319.5700 319.6609 319.9583 320.4098 321.9593 322.1143 323.5518 324.2846 325.6809 326.4578 326.8958 327.5879 328.5752 330.1028 330.3158 330.8536 332.6509 334.5444 334.8349 336.1401 337.5270 338.1728 339.3464 340.5884 342.8467 347.7502 351.7921 355.2619 360.3887 368.0093 403.3092 408.3247 408.7175 409.3488 410.5544 413.6923 414.2878 416.3606 419.0048 419.7516 420.4993 421.0510 428.6602 433.9003 435.4608 436.6003 437.3780 443.5616 446.5201 448.7450 449.0278 454.9874 455.4748 459.4747 460.0160 465.6350 465.8461 468.1694 471.2059 774.3664 788.1867 789.9559 793.4385 803.0742 806.7838 815.5634 1055.3858 1059.1143 1506.9697 1517.8504 4037.4174 4049.6913 4052.5214 4055.9811 4064.5957 4068.4234 4077.8498 5417.4565 5420.8792 7824.0337 7837.6021 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C F F N C C C C C C H H H H H H H H -0.423882 0.727704 -0.308613 -0.305002 -0.387633 0.180629 -0.054674 -0.107159 -0.129391 -0.091173 -0.098420 0.184842 0.194342 0.184033 0.101359 0.094192 0.089174 0.086956 0.062713 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C F 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