Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N S F N C C H H H H H H H H 1 2 3 1 4 4 5 5 5 5 5 5 5 5 103.0982032 AuxInfo=1/0/N:6,5,3,1,4,2/CRV:6.3/rA:14nNS3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:2.1499,-.3092,-.2896;.6715,.2747,-.4867;.5426,1.3724,.6867;-.2739,-.9237,-.0439;-1.7265,-.8538,-.3365;-2.5387,-.2342,.7806;2.4519,-.7218,.5869;2.8788,.151,-.8216;.0028,-1.5085,.7399;-2.0289,-1.8808,-.535;-1.8478,-.3096,-1.2746;-2.4287,-.7856,1.7142;-2.2685,.8055,.9598;-3.594,-.2593,.5133; 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 384 RIJ-COSX (HFX calculated with COS-X)) on IntName C2FH8N2S_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 58 Dim 595 ENuc 348.0847679265 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 7.525e-05 Time for diagonalization 0.081 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.141 sec 7 16 9 7 6 6 1 1 1 1 1 1 1 1 103.0982032 AuxInfo=1/0/N:6,5,3,1,4,2/CRV:6.3/rA:14nNS3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:2.1499,-.3092,-.2896;.6715,.2747,-.4867;.5426,1.3724,.6867;-.2739,-.9237,-.0439;-1.7265,-.8538,-.3365;-2.5387,-.2342,.7806;2.4519,-.7218,.5869;2.8788,.151,-.8216;.0028,-1.5085,.7399;-2.0289,-1.8808,-.535;-1.8478,-.3096,-1.2746;-2.4287,-.7856,1.7142;-2.2685,.8055,.9598;-3.594,-.2593,.5133; 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 8 103.0982032 AuxInfo=1/0/N:6,5,3,1,4,2/CRV:6.3/rA:14nNS3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:2.1499,-.3092,-.2896;.6715,.2747,-.4867;.5426,1.3724,.6867;-.2739,-.9237,-.0439;-1.7265,-.8538,-.3365;-2.5387,-.2342,.7806;2.4519,-.7218,.5869;2.8788,.151,-.8216;.0028,-1.5085,.7399;-2.0289,-1.8808,-.535;-1.8478,-.3096,-1.2746;-2.4287,-.7856,1.7142;-2.2685,.8055,.9598;-3.594,-.2593,.5133; -687.29420070 348.08476793 -1035.37896863 -1624.33237109 588.95340246 -1373.44607996 686.15187926 2.00166482 28.999993927526 28.999993927526 57.999987855052 -19.059010762434 -1.138112111574 -20.197122874008 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 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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 -2481.1125 -704.7309 -417.4630 -417.3469 -300.5582 -298.4086 -243.6631 -183.6041 -183.5182 -183.4262 -45.6164 -38.1620 -35.6629 -30.3448 -28.4144 -25.7812 -24.3793 -24.1424 -23.7184 -22.0057 -21.4739 -20.6142 -19.6394 -18.8040 -17.7991 -17.3946 -17.0405 -16.5796 -15.4978 -3.4476 -3.1524 -2.7200 -1.7637 -1.3708 -0.7559 -0.7236 -0.5213 -0.1112 0.5913 0.6175 0.8781 1.1925 1.3521 2.0351 2.0716 2.3845 2.6682 2.9134 3.3201 3.3976 4.0949 4.4583 4.6130 5.0171 5.4381 5.7522 6.1806 6.3928 6.8038 6.8678 6.9715 7.0980 7.3827 7.5868 7.9052 8.0383 8.4060 9.0798 9.3155 9.3790 9.9952 10.7225 11.0511 11.6699 12.0004 12.4529 12.8196 13.1448 13.7087 13.9400 14.6897 14.9113 15.5479 15.7471 15.8561 16.1781 17.0586 17.1950 17.7377 18.3617 18.7333 19.2193 19.6219 19.7465 19.9207 20.3647 20.7897 20.9774 21.3494 21.6431 21.7963 21.9604 22.4880 22.7535 23.2044 23.6371 23.8686 24.0724 24.4665 24.6410 24.8738 25.1678 25.7493 25.8552 26.0157 26.3024 26.8269 27.1220 27.4368 27.6905 28.0947 28.5823 28.7555 29.3338 29.7021 30.2730 30.4840 31.0192 31.0783 31.8205 32.5347 32.7243 33.1352 33.4739 33.8453 34.2875 34.7743 34.9266 36.0954 36.4430 36.7124 37.5142 37.8588 38.5089 38.8241 39.0620 39.2518 39.8613 41.3445 41.9749 42.6281 43.1523 43.5377 45.0781 45.4956 46.0485 46.6419 47.2074 47.4880 48.1245 48.5070 48.7915 49.0842 49.7342 49.9701 50.4247 51.3610 52.1778 52.7956 53.5957 53.7813 54.1235 54.5547 55.1318 55.6472 55.9672 55.9980 56.4414 56.7076 57.2549 57.3838 57.6614 58.2600 58.4152 58.9013 59.0070 59.3021 59.5091 59.9929 60.4367 60.7867 61.6061 61.9464 62.3341 63.1388 63.7374 64.1736 64.7141 65.2587 65.9823 66.2370 66.6253 66.9179 67.4330 67.8769 68.1140 68.2138 68.6479 69.0982 69.4745 69.8765 70.0503 70.2760 70.8811 71.2055 71.5859 71.7933 72.2032 72.4731 72.8251 73.2468 73.4627 73.9485 74.2389 74.6740 75.2137 75.4086 76.0662 76.2686 76.6083 76.9632 77.1918 77.6157 78.0668 78.3729 78.6822 79.3351 79.7187 80.5073 81.1457 81.5624 82.0363 82.3882 82.8201 83.1231 83.4050 84.1121 84.8116 84.9308 85.7387 85.8626 86.4825 86.9854 87.1912 88.1914 88.4741 89.1039 89.2076 90.1967 90.5554 91.2720 91.4739 91.8812 92.6187 92.8573 93.7383 94.0179 94.7837 94.8054 95.5769 96.5343 96.7338 97.8472 98.3434 98.6482 99.0354 99.3464 100.3383 101.1578 101.3619 102.3509 102.5561 103.3032 103.4190 103.9449 104.5144 105.5959 106.1073 106.8070 107.1680 107.3635 107.7484 107.8897 108.4607 109.2381 110.2586 110.7126 111.2864 112.8422 113.9076 114.4389 114.9127 115.7530 117.1615 117.7066 118.1911 119.1728 120.1141 121.1116 122.9981 123.2665 123.9278 124.6472 127.0340 128.5166 129.2916 130.4221 133.2341 136.5961 136.9208 137.2732 138.3872 139.5407 140.5086 142.2823 143.0207 143.8430 145.0832 146.0320 146.7957 148.4421 150.1100 150.6409 152.6073 153.9107 154.2132 155.4545 155.7768 157.4479 157.5142 158.2932 159.1283 159.5737 159.9123 160.1211 160.5929 160.8637 161.1562 161.4592 162.1601 162.7454 163.0658 163.1500 163.7701 164.5015 165.0750 165.8445 166.0808 166.8951 166.9828 168.3390 169.1646 170.0516 170.3387 171.0540 171.7877 172.1445 172.4576 173.2423 174.6184 175.0042 175.6644 175.9015 176.3991 176.8654 177.4428 177.6814 179.0275 179.5023 180.6237 181.1890 181.2902 182.1558 182.7334 183.1753 183.5776 184.3235 184.8770 185.6380 186.1450 186.5095 188.1149 188.4234 188.8410 189.3951 189.6116 190.8685 191.3093 191.5899 191.9307 192.7757 193.9799 194.6700 195.4705 196.6502 197.4969 197.8130 198.2784 198.4145 199.1467 200.2279 200.6071 200.8773 202.1153 202.9220 203.7639 204.0349 204.2315 204.3853 205.0069 205.9124 206.3436 206.9961 207.2116 207.9255 208.3850 209.0881 209.1340 209.5444 210.9508 211.4659 211.7028 211.9655 212.2351 212.8007 213.0429 213.4507 214.0283 214.1483 214.5816 214.9363 215.3932 215.7077 215.8913 216.9481 217.2391 218.0671 218.7263 218.7746 219.7078 220.9654 221.6383 221.9419 222.5016 222.6818 223.4896 224.4665 226.1927 226.2439 226.9497 227.8005 227.9871 228.6912 229.4438 229.9238 230.0101 230.7443 231.3986 231.4253 231.5534 231.7461 231.9177 232.3968 234.2281 234.7952 234.9337 235.5813 236.7166 237.3422 237.9775 238.2394 238.9520 239.4628 241.2234 241.7475 242.2953 242.7553 242.9276 243.4529 243.7723 244.8494 245.9326 246.1902 246.7268 247.5177 247.8860 248.5136 249.5459 250.3099 250.9645 251.2123 251.4824 253.5106 253.8318 254.6923 255.3256 256.6312 258.7724 260.5841 261.2531 261.9872 263.2958 263.5856 265.5664 265.8055 266.7788 267.6784 268.0920 268.6997 269.1722 269.5256 271.3826 271.6839 272.4882 272.9604 273.2054 273.6606 276.2729 277.7412 279.6246 281.0982 282.0455 283.2271 284.7477 287.3797 288.6684 288.8270 293.0891 294.6265 303.2544 305.2207 312.2894 313.6052 313.6322 313.8198 313.8347 314.8024 315.2717 315.8920 316.9587 317.7030 318.0495 318.6655 321.2837 321.4941 322.7884 322.9818 323.4662 326.6194 329.8454 335.1981 355.6047 365.6404 395.5495 402.0645 402.1978 404.9104 405.4769 408.3642 410.0668 411.2611 414.1576 414.2328 435.6996 438.1751 438.6842 446.2896 448.8490 457.4295 682.0873 798.8002 803.0184 804.3667 811.0967 813.6330 1046.2121 1048.7404 1495.4847 2312.4285 4062.1308 4067.5828 5408.0160 5409.9251 7811.1462 12348.4695 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N S F N C C H H H H H H H H -0.361097 0.952511 -0.299184 -0.316616 0.062809 -0.122087 0.232155 0.249889 0.203638 0.108620 0.081602 0.055057 0.061612 0.091091 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N S F N C C H H H H H H H H 0.500499 0.546426 0.078369 0.350548 0.007446 0.249083 -0.165241 -0.164728 -0.165807 -0.038028 -0.043886 -0.054391 -0.058511 -0.041779 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N S F N C C H H H H H H H H 7.3611 15.0475 9.2992 7.3166 5.9372 6.1221 0.7678 0.7501 0.7964 0.8914 0.9184 0.9449 0.9384 0.9089 7.0000 16.0000 9.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3611 0.9525 -0.2992 -0.3166 0.0628 -0.1221 0.2322 0.2499 0.2036 0.1086 0.0816 0.0551 0.0616 0.0911 3.1561 3.6683 0.9951 3.1175 3.8298 3.8648 0.9994 0.9882 1.0168 0.9799 0.9877 1.0029 1.0069 1.0037 3.1561 3.6683 0.9951 3.1175 3.8298 3.8648 0.9994 0.9882 1.0168 0.9799 0.9877 1.0029 1.0069 1.0037 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 1.2520 0.9340 0.9358 0.9315 1.3135 0.8264 0.9430 0.9737 0.9620 0.9678 0.9690 0.9671 0.9684 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 -687.928439505 -0.007207319 -687.935646823655 -6.92338 7.88133 0.95794 -5.51639 4.63190 -0.88448 1.14230 -1.31610 -0.17380 1.31536 3.34338