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 C N Se F N C H H H H H H H H 1 2 3 4 2 1 5 5 5 5 5 5 5 5 149.99320319999998 AuxInfo=1/0/N:1,6,4,2,5,3/E:(1,2)(4,5)/CRV:6.3/rA:14nCNSe3FNCHHHHHHHH/rB:s1;s2;s3;s3;s5;s1;s1;s1;s2;s5;s6;s6;s6;/rC:2.3209,-1.2476,.1297;.8544,-1.1427,.0677;.1285,.3956,-.2897;.0105,1.1105,1.2824;-1.5176,-.0691,-.5919;-2.3079,-.9708,.2495;2.7294,-.9079,1.0798;2.5734,-2.2943,-.0172;2.7783,-.6891,-.6853;.3524,-1.771,.688;-2.0372,.6436,-1.0931;-1.8923,-1.9763,.2293;-3.2995,-1.0312,-.1902;-2.4041,-.6171,1.2752; 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 391 RIJ-COSX (HFX calculated with COS-X)) on IntName C2FH8N2Se_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 76 Dim 614 ENuc 529.4976860008 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 9.459e-05 Time for diagonalization 0.084 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.062 sec Total time needed 0.148 sec 6 7 34 9 7 6 1 1 1 1 1 1 1 1 149.99320319999998 AuxInfo=1/0/N:1,6,4,2,5,3/E:(1,2)(4,5)/CRV:6.3/rA:14nCNSe3FNCHHHHHHHH/rB:s1;s2;s3;s3;s5;s1;s1;s1;s2;s5;s6;s6;s6;/rC:2.3209,-1.2476,.1297;.8544,-1.1427,.0677;.1285,.3956,-.2897;.0105,1.1105,1.2824;-1.5176,-.0691,-.5919;-2.3079,-.9708,.2495;2.7294,-.9079,1.0798;2.5734,-2.2943,-.0172;2.7783,-.6891,-.6853;.3524,-1.771,.688;-2.0372,.6436,-1.0931;-1.8923,-1.9763,.2293;-3.2995,-1.0312,-.1902;-2.4041,-.6171,1.2752; 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 8 149.99320319999998 AuxInfo=1/0/N:1,6,4,2,5,3/E:(1,2)(4,5)/CRV:6.3/rA:14nCNSe3FNCHHHHHHHH/rB:s1;s2;s3;s3;s5;s1;s1;s1;s2;s5;s6;s6;s6;/rC:2.3209,-1.2476,.1297;.8544,-1.1427,.0677;.1285,.3956,-.2897;.0105,1.1105,1.2824;-1.5176,-.0691,-.5919;-2.3079,-.9708,.2495;2.7294,-.9079,1.0798;2.5734,-2.2943,-.0172;2.7783,-.6891,-.6853;.3524,-1.771,.688;-2.0372,.6436,-1.0931;-1.8923,-1.9763,.2293;-3.2995,-1.0312,-.1902;-2.4041,-.6171,1.2752; -2690.17511148 529.49768600 -3219.67279748 -4775.85021835 1556.17742087 -5377.95879061 2687.78367913 2.00088974 37.999987633872 37.999987633872 75.999975267744 -37.833616118984 -1.671429036350 -39.505045155334 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12477.3017 -1632.5123 -1463.1390 -1463.0931 -1463.0837 -703.9290 -417.0300 -416.9900 -300.3400 -300.2414 -240.3476 -180.8664 -180.7824 -180.6918 -75.6436 -75.5945 -75.4551 -75.3888 -75.3376 -44.4006 -36.7911 -35.0574 -29.7283 -27.8488 -26.4490 -23.2059 -22.9024 -21.7391 -21.0423 -20.8911 -19.9652 -19.7465 -19.4910 -18.6688 -17.8786 -17.2755 -15.8228 -15.1430 -4.0327 -3.6974 -2.4105 -1.7397 -1.5470 -0.9884 -0.5264 -0.2622 -0.0453 0.2790 0.3654 0.5707 0.8198 1.1066 1.2262 1.4974 2.0350 2.5917 3.0104 3.6250 3.8575 4.0527 4.2931 5.0037 5.0337 5.2781 5.6796 6.2158 6.4137 6.7369 6.9684 7.1933 7.2938 7.5833 7.8125 8.0445 8.2864 8.5266 8.6661 9.1614 9.4071 9.9522 10.1927 10.6459 11.0279 11.3939 12.1075 12.6971 13.3275 13.9773 14.3530 14.3876 14.5427 14.9545 15.3562 15.8924 16.2631 16.6230 17.3038 17.5993 17.6065 17.8201 18.3102 18.6263 18.9222 19.1907 19.4811 20.1837 20.5678 21.1236 21.4000 21.4508 21.7067 22.1992 22.4525 22.6938 23.2199 23.4098 23.8465 24.3207 24.7995 25.2516 25.4975 25.6585 26.1421 26.3105 26.4618 26.8524 26.8640 27.5076 27.6360 27.7550 27.9040 28.2258 29.0456 29.2855 29.7323 30.2156 30.8209 31.5069 31.8283 32.1079 32.4584 33.3009 33.8268 34.2533 34.4966 34.9014 35.3323 35.5720 36.2510 36.5199 36.8671 37.8418 38.0058 38.8386 39.0950 39.4599 40.0234 40.2787 41.0940 41.8414 42.2199 42.4639 43.7269 44.0927 45.5879 46.1092 46.8309 46.9155 47.1833 47.9328 48.1441 48.4615 48.7991 49.4287 49.9698 50.3357 50.4828 51.1299 51.5309 51.7731 52.0332 52.3055 52.5170 53.2217 53.5555 53.6519 54.8591 54.9690 55.3029 55.7939 56.3075 56.8156 57.2725 57.8148 58.1952 58.4033 59.0413 59.2786 59.3380 59.5208 60.3302 60.9508 61.1762 61.4096 61.5134 62.0875 62.8268 63.3855 63.5651 64.1783 64.7075 64.9702 65.2791 65.6605 66.2519 66.5498 66.6403 67.2382 67.4740 68.0011 68.4274 68.9916 69.2635 69.4195 69.6679 70.2938 70.3723 70.7829 71.5267 71.7147 72.3526 72.6818 72.9408 73.5189 73.6691 73.7482 74.5305 74.8418 75.4698 75.5671 75.6396 76.1023 76.4207 76.6424 77.8881 77.9872 78.2900 78.3610 79.0113 79.1125 80.0031 80.2654 80.9506 81.1152 81.6124 82.1295 82.5549 82.8474 83.1425 83.8158 83.9216 84.2055 85.1453 85.7670 86.1133 87.2103 87.3459 87.4858 88.4997 88.8182 89.4515 89.9217 90.5637 91.1255 91.6429 92.3668 92.9267 93.2272 93.7229 94.4791 94.9785 95.2871 95.5532 97.1283 98.2221 98.5000 99.4686 100.0571 100.9044 101.5293 101.8701 102.3046 103.5955 103.9799 104.1786 104.5987 105.1823 105.7600 105.8377 107.0124 107.1181 107.6273 108.5188 109.0941 109.3076 110.6905 111.9335 113.4144 113.6210 114.5098 114.8529 115.6082 116.3626 116.9271 118.9048 119.8483 120.6966 120.9256 121.7287 122.6169 123.7636 125.2513 127.4773 129.1919 129.7344 132.3428 134.8186 134.9232 135.4606 137.6846 138.4822 139.0277 139.9193 142.2302 144.4660 144.8676 145.7288 146.5264 147.2642 147.8243 148.0052 148.4568 150.7980 151.5041 152.1147 153.5979 154.9127 155.3239 156.0783 156.4414 157.2001 157.8269 158.2437 158.5096 158.8526 159.0535 159.4600 159.8668 160.5854 160.8574 161.5872 161.8324 162.1345 162.6041 164.0886 164.8031 166.2989 166.5922 167.2468 167.5141 167.8384 168.0789 168.2758 168.8138 168.8946 169.5521 169.9915 170.4136 170.7499 172.0626 172.4699 173.3980 173.9713 174.0473 174.3313 175.7528 176.4051 177.3792 177.8222 178.1385 179.1935 179.4326 179.4988 179.6298 180.0995 181.2285 181.4066 181.9830 183.1981 185.8343 186.2636 186.4009 186.9824 188.0603 189.2582 189.3244 189.9561 191.0857 192.2441 193.5483 194.4392 195.2269 196.1812 197.5238 198.1371 199.0506 199.1385 199.9620 200.2920 200.6649 200.7634 201.3798 201.7862 202.1724 202.6385 202.8118 202.9693 203.5046 203.6796 203.8014 203.9062 205.3845 205.4273 206.7099 206.8997 207.5760 207.6835 209.1929 209.6548 210.2317 210.6386 210.9541 211.0436 211.3237 211.6162 211.8616 212.2495 212.4723 213.5701 214.5647 214.7226 215.3592 215.7589 216.6119 216.9340 217.1971 218.6244 219.7689 219.9521 221.0100 221.7521 222.3317 222.9828 223.3713 223.9527 225.7458 226.1781 227.0252 227.3584 227.6412 228.0761 228.1510 228.2890 228.7248 229.2297 229.6421 229.8597 230.1911 230.2350 231.0101 231.2135 232.0347 232.2868 232.8321 233.3169 233.6864 234.0182 234.5765 235.1595 236.0008 236.5784 237.0017 237.5382 238.1721 239.5527 240.2892 240.5419 240.9753 241.1510 242.1851 243.7082 244.1271 244.3278 244.5230 245.3002 245.8919 246.3753 246.8630 248.9824 250.2576 250.4609 251.2598 252.3648 252.9928 254.6527 255.3311 256.7185 258.5953 259.5597 260.1724 262.2341 263.0894 263.4952 264.2523 265.0954 265.8903 266.5847 266.9971 267.6442 267.9070 270.0042 270.5231 270.7180 271.0801 273.1328 274.9777 275.3405 275.5941 276.1965 277.1086 277.5495 277.9655 278.8864 280.5390 283.9050 284.0950 285.6762 285.8783 289.2956 289.5359 294.5886 295.3622 303.3272 303.6473 314.0922 314.1329 314.4987 314.5057 314.5228 314.9290 316.7011 316.8793 317.4593 317.9106 319.7496 320.2420 320.5717 322.0888 322.5302 323.3718 324.3351 326.4456 328.7771 364.0523 364.6325 367.5393 374.6883 377.8374 402.5003 402.5791 404.1801 404.6855 406.7939 407.8107 410.2010 411.1411 413.6385 432.3308 437.9747 439.2367 446.4211 447.8093 457.1268 695.7106 798.3587 799.0076 844.9673 846.0703 846.4887 847.5075 849.8493 850.3853 854.3594 1044.6806 1045.2972 1492.0537 2242.7070 4061.1643 4061.8688 5405.9432 5406.5208 7626.8313 7806.7689 43720.3663 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N Se F N C H H H H H H H H 0.001161 -0.400899 1.182901 -0.382119 -0.395877 -0.024013 0.107093 0.108804 0.075390 0.205256 0.209132 0.086947 0.107375 0.118849 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N Se F N C H H H H H H H H 0.142727 0.269542 0.975727 -0.073171 0.265357 0.148642 -0.060668 -0.047029 -0.058355 -0.198744 -0.198462 -0.062681 -0.042656 -0.060230 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N Se F N C H H H H H H H H 5.9988 7.4009 32.8171 9.3821 7.3959 6.0240 0.8929 0.8912 0.9246 0.7947 0.7909 0.9131 0.8926 0.8812 6.0000 7.0000 34.0000 9.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 -0.4009 1.1829 -0.3821 -0.3959 -0.0240 0.1071 0.1088 0.0754 0.2053 0.2091 0.0869 0.1074 0.1188 3.8190 3.0876 3.5229 0.9237 3.0817 3.8199 0.9882 0.9875 0.9922 1.0190 1.0121 0.9904 0.9936 0.9840 3.8190 3.0876 3.5229 0.9237 3.0817 3.8199 0.9882 0.9875 0.9922 1.0190 1.0121 0.9904 0.9936 0.9840 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8605 0.9766 0.9629 0.9715 1.2393 0.9494 0.8536 1.2581 0.8492 0.9532 0.9702 0.9667 0.9741 0 1 0 6 0 7 0 8 1 2 1 9 2 3 2 4 4 5 4 10 5 11 5 12 5 13 -2690.983631416 -0.008368989 -2690.992000405222 -2.46029 2.13642 -0.32387 -13.21401 12.30042 -0.91359 2.99589 -3.41940 -0.42351 1.05778 2.68866