Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 C N Si N C H H H H H H H H 1 2 3 2 1 4 4 4 4 4 4 4 4 80.1203 AuxInfo=1/0/N:1,5,2,4,3/E:(1,2)(3,4)/CRV:5.2/rA:13nCNSi2NCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s4;s5;s5;s5;/rC:-2.5971,.7323,.3904;-1.5296,-.3351,.4545;-.0314,-.2869,-.1315;1.48,-.1632,-.6707;2.7064,.3098,.0748;-3.4338,.3236,-.1712;-2.2228,1.6283,-.0957;-2.8866,.9571,1.4143;-1.8399,-1.2009,.9097;1.6712,-.4554,-1.6356;3.4157,-.5141,.0875;3.105,1.1614,-.4715;2.4552,.6024,1.0899; 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 335 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H8N2Si_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 46 Dim 538 ENuc 221.7033776108 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 3.719e-05 Time for diagonalization 0.062 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.113 sec 6 7 14 7 6 1 1 1 1 1 1 1 1 80.1203 AuxInfo=1/0/N:1,5,2,4,3/E:(1,2)(3,4)/CRV:5.2/rA:13nCNSi2NCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s4;s5;s5;s5;/rC:-2.5971,.7323,.3904;-1.5296,-.3351,.4545;-.0314,-.2869,-.1315;1.48,-.1632,-.6707;2.7064,.3098,.0748;-3.4338,.3236,-.1712;-2.2228,1.6283,-.0957;-2.8866,.9571,1.4143;-1.8399,-1.2009,.9097;1.6712,-.4554,-1.6356;3.4157,-.5141,.0875;3.1051,1.1614,-.4715;2.4552,.6024,1.0899; 2 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 80.1203 AuxInfo=1/0/N:1,5,2,4,3/E:(1,2)(3,4)/CRV:5.2/rA:13nCNSi2NCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s4;s5;s5;s5;/rC:-2.5971,.7323,.3904;-1.5296,-.3351,.4545;-.0314,-.2869,-.1315;1.48,-.1632,-.6707;2.7064,.3098,.0748;-3.4338,.3236,-.1712;-2.2228,1.6283,-.0957;-2.8866,.9571,1.4143;-1.8399,-1.2009,.9097;1.6712,-.4554,-1.6356;3.4157,-.5141,.0875;3.105,1.1614,-.4715;2.4552,.6024,1.0899; -478.48239732 221.70337761 -700.18577493 -1076.79275650 376.60698156 -956.11933503 477.63693771 2.00177009 23.000005868014 23.000005868014 46.000011736027 -14.379988775015 -0.876533431361 -15.256522206376 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1858.6805 -423.1347 -423.1332 -305.1590 -305.1576 -172.6019 -123.8371 -123.8361 -123.5244 -41.1096 -40.5802 -33.0784 -32.7005 -29.5192 -28.1353 -25.8593 -25.4148 -24.7441 -24.7411 -23.1558 -22.9451 -21.2625 -21.2529 -11.9899 -10.6478 -10.5950 -6.3761 -6.0352 -5.4442 -5.4139 -5.3206 -4.9129 -4.3587 -4.2876 -3.9860 -3.5148 -3.2909 -3.0767 -2.9742 -2.7482 -2.6745 -2.3453 -1.7715 -1.3804 -1.1602 -0.9587 -0.6015 -0.1515 0.0998 0.7228 1.0782 1.4501 1.8107 1.9375 2.0756 2.3455 3.0459 3.0912 3.1997 3.3283 3.5192 3.8615 4.6866 4.7542 4.8820 5.5408 5.8290 6.7068 6.9167 7.2438 7.6208 7.8736 8.0654 8.1843 8.3512 8.9271 9.4679 9.5754 10.3489 10.4244 10.7851 10.9904 11.0434 11.2809 11.4936 12.1016 12.6378 12.7057 13.2811 13.5402 13.8917 14.0607 14.4618 14.9263 15.0727 15.8704 16.5153 16.7163 16.7324 16.9936 17.5540 17.5674 18.3297 18.5186 18.7971 18.9630 19.8882 20.1769 20.5080 20.6712 21.3656 21.4553 21.9213 22.4264 22.4671 22.5631 23.1354 23.2701 23.5658 24.0017 24.5151 24.6341 24.9303 25.3619 25.4145 25.7677 26.3013 27.7719 28.6004 29.4743 29.6276 30.2590 30.8486 31.3703 31.3872 32.0661 32.3124 33.9867 34.4013 35.2872 36.3326 36.4719 36.5956 37.0589 37.4580 38.5307 38.7578 39.0611 39.3654 40.8482 42.3271 42.5790 42.9555 43.3493 43.5872 44.0246 44.1074 44.2064 44.3542 44.8940 45.0743 45.3498 45.4256 46.3016 46.5741 46.6867 46.8781 47.0759 47.5248 47.7687 48.0258 48.7429 49.8465 50.5939 50.7554 51.2159 51.2701 51.4590 51.8934 52.3158 52.3720 52.6406 53.0557 53.5816 53.9605 54.3013 54.3994 54.7612 55.3507 55.4314 56.9263 57.1847 57.2150 57.6929 58.5999 58.6582 59.9655 60.2896 60.5268 61.3181 61.4698 61.9323 62.2205 62.7983 63.1253 63.2929 63.3110 63.7169 63.8912 64.1989 64.2286 64.6210 65.1769 65.5244 66.5641 67.3538 68.4384 68.5303 69.4389 69.7493 70.2452 70.3342 70.5282 70.8908 70.9528 71.0646 71.9505 72.6502 73.1665 73.4274 73.5067 73.8142 73.9055 74.4209 74.5895 74.9875 75.4867 76.5944 77.6198 78.0788 79.3433 80.0184 80.0674 80.5998 81.2638 81.6070 82.1468 82.5828 82.9134 84.1528 84.4028 84.9504 85.8070 85.8702 86.5343 86.8369 87.1389 87.4979 88.1057 88.3302 88.8902 90.7973 91.8358 92.3438 93.1252 94.2804 94.4126 94.6825 95.1251 96.2415 97.4153 97.8611 98.3057 99.6211 100.4633 100.4879 100.7769 101.0343 101.9049 102.2682 103.4756 103.9235 104.7059 106.1811 106.5655 108.9744 109.0730 110.2340 110.8136 111.4420 111.8105 112.3933 118.3979 121.1004 123.1996 126.2950 129.9682 130.0315 131.0898 133.4999 133.8247 139.6607 139.6734 140.3723 141.8269 142.0404 143.9907 144.0634 144.3751 144.8404 146.4952 146.6759 147.1049 147.5700 149.8336 150.3522 151.0738 151.2449 153.0817 153.7123 153.9198 154.0494 154.1184 154.3942 154.4572 156.8610 156.8864 157.1275 157.6246 157.7438 158.0493 159.6433 159.7430 161.1490 161.4070 161.5996 162.1606 163.1550 163.2675 163.3883 164.0143 164.7292 165.1045 166.2100 166.6022 167.6397 168.3849 168.6345 168.8304 170.1416 170.3746 170.6331 170.8598 173.6912 174.3351 174.6379 175.1184 175.2804 176.0145 176.1551 176.5526 177.7356 178.1891 179.9851 180.3450 181.1990 181.9572 182.4471 182.5018 183.0437 185.6189 185.7366 188.5777 189.1352 189.2981 190.1634 191.2184 191.7598 192.7286 193.6800 194.4880 194.9823 195.2550 195.3275 195.4337 195.7298 195.9227 196.2253 196.2695 196.5775 197.1529 198.3623 198.7749 198.9674 200.1547 200.1907 201.7744 202.2317 203.2485 203.4175 203.6643 204.0642 204.7912 205.0366 205.0924 205.1898 206.6885 206.7088 206.9151 207.2314 207.9145 208.0413 209.6801 209.9171 210.2598 210.2966 210.6019 210.7418 210.8182 211.1845 214.6578 215.4728 216.2300 216.3975 216.8272 216.9523 219.4468 220.0969 220.1749 220.4268 222.6246 222.6860 223.1896 223.8589 224.0760 224.1545 224.9715 225.1234 225.2439 225.2865 225.5211 225.7170 226.0575 226.4183 226.5197 226.6183 227.7202 227.7429 227.9962 228.2245 230.2593 230.3107 232.9771 233.9129 235.4271 236.6350 237.0166 237.7424 238.2332 238.3489 239.2647 239.7316 240.5867 240.6921 243.2891 243.5192 244.0680 244.5174 245.3977 245.5427 247.9389 248.8201 249.6131 250.0218 253.2691 253.8402 253.8723 254.3208 257.7403 258.4728 260.7286 261.2427 261.9642 262.3402 262.7428 262.9513 264.4901 265.0281 265.8456 266.1211 267.0025 267.7833 268.9805 269.8175 270.1945 270.5958 272.3525 273.8542 274.8789 275.6320 277.8475 277.8868 279.7694 280.0329 283.0437 284.3052 284.4549 284.4634 296.7767 297.1545 308.7645 308.7894 309.2611 309.4592 313.9151 314.3688 315.3973 315.9228 316.5928 317.4900 322.3950 323.8503 355.9193 360.0544 360.4711 397.7894 399.0071 456.4186 793.2051 793.6136 1039.6080 1040.1072 1592.3690 4056.0234 4056.5174 5401.3012 5401.6620 8657.2449 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 C N Si N C H H H H H H H H 0.017985 -0.291448 1.213539 -0.293622 0.017558 0.158834 0.089170 0.158680 0.260271 0.261533 0.158485 0.159608 0.089407 0 1 2 3 4 5 6 7 8 9 10 11 12 C N Si N C H H H H H H H H 0.297019 0.502023 0.776278 0.502006 0.297464 -0.028451 -0.041068 -0.027946 -0.089782 -0.090021 -0.028314 -0.028217 -0.040991 0 1 2 3 4 5 6 7 8 9 10 11 12 C N Si N C H H H H H H H H 5.9820 7.2914 12.7865 7.2936 5.9824 0.8412 0.9108 0.8413 0.7397 0.7385 0.8415 0.8404 0.9106 6.0000 7.0000 14.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 -0.2914 1.2135 -0.2936 0.0176 0.1588 0.0892 0.1587 0.2603 0.2615 0.1585 0.1596 0.0894 3.6989 3.4306 3.6920 3.4314 3.6977 0.9825 0.9869 0.9824 0.9830 0.9828 0.9825 0.9821 0.9868 3.6989 3.4306 3.6920 3.4314 3.6977 0.9825 0.9869 0.9824 0.9830 0.9828 0.9825 0.9821 0.9868 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7696 0.9488 0.9646 0.9474 1.6999 0.9044 1.7023 0.7684 0.9042 0.9486 0.9480 0.9644 0 1 0 5 0 6 0 7 1 2 1 8 2 3 3 4 3 9 4 10 4 11 4 12 -478.927969390 -0.007070708 -478.935040097708 0.24931 -0.29534 -0.04602 2.36118 -2.77924 -0.41807 1.06399 -1.25650 -0.19250 0.46256 1.17572