Orca 5.0.3 RELEASE 1 2 3 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 C Si C C H H H H H H H H H 1 2 1 1 3 3 3 3 3 3 3 3 3 64.1176 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:13CSi3CCHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;; 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 297 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H9Si_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 40 Dim 511 ENuc 166.1806832148 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 6.784e-05 Time for diagonalization 0.048 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.076 sec 6 14 6 6 1 1 1 1 1 1 1 1 1 64.1176 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:13CSi3CCHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;; 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 3000 %pal nprocs 16 64.1176 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:13CSi3CCHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;; -408.34776597 166.18068321 -574.52844919 -881.54499128 307.01654209 -816.03878150 407.69101553 2.00161090 20.000002159539 20.000002159539 40.000004319077 -12.060465746304 -0.742408221775 -12.802873968079 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1850.5402 -299.4286 -299.4283 -299.4257 -164.5634 -115.8329 -115.5831 -115.5829 -29.5397 -28.3582 -28.3559 -21.0944 -19.3618 -19.3603 -19.2354 -18.6522 -18.6513 -18.4919 -16.6578 -16.6552 -5.4438 -3.2673 -1.6855 -1.6834 -1.1891 -1.1163 -0.6662 -0.6555 -0.5339 -0.5334 0.0290 0.5501 0.5591 0.8513 0.8980 0.9727 1.5530 1.5629 1.8647 2.4860 2.9719 3.0526 3.0704 3.9167 3.9284 4.4223 4.4294 4.6447 5.9218 6.4549 6.4689 6.4888 6.5734 6.5978 6.7339 7.9148 7.9300 8.8228 10.3240 10.3588 11.3140 11.4277 11.5479 11.6339 12.2101 12.2244 12.7615 12.7966 13.5202 13.6789 14.0293 14.0978 14.5056 14.5570 14.7483 15.7426 16.0776 16.2403 16.2744 16.6833 16.7256 16.9017 16.9296 17.0755 17.4455 19.9994 20.0246 20.3211 20.3300 20.3837 20.7169 20.8239 21.3254 21.3415 22.0226 22.0832 22.0988 23.2202 23.2720 23.3037 23.7757 23.8170 24.9405 25.2108 25.4769 25.4826 26.2597 26.2813 26.9705 27.5522 27.5814 27.7262 27.7786 28.5630 28.8769 28.8858 29.2312 29.2711 30.4762 30.5851 31.2391 32.3458 32.3895 32.9590 33.9613 34.0166 34.2029 34.6909 34.9444 36.7385 37.3675 37.8339 37.8577 38.3249 38.3464 39.2667 39.3023 39.3673 45.2885 45.8746 45.9706 47.3678 48.2766 48.3391 48.3837 48.8584 48.9559 49.2444 50.6032 50.6275 50.8196 50.8729 50.9273 51.1755 52.0508 52.0874 52.0989 52.8610 52.9867 53.2284 53.3664 54.2104 54.2542 54.5457 54.6051 55.7755 55.9704 56.2734 56.7290 56.8372 57.3195 57.8144 57.8487 58.1106 58.1264 58.7889 58.9785 59.0599 59.6835 59.7249 60.1923 60.7862 60.8654 60.9711 62.1435 62.1914 62.8289 63.1785 63.2916 64.3196 64.3421 64.6914 64.8354 64.9810 65.0209 65.8143 65.8488 66.2861 67.9800 68.0125 69.1645 69.2135 69.7245 70.1927 70.4138 70.6650 70.9925 71.0582 71.1863 71.2303 72.3483 74.3791 74.7800 74.8500 75.2558 75.8813 76.5390 76.6678 76.8820 76.9492 77.0170 77.7226 77.7525 78.1406 78.2800 78.4892 78.8039 80.0808 80.1485 82.0436 82.0936 82.3879 84.0693 84.1785 84.2367 84.5497 84.6536 84.8989 85.7023 85.8069 87.0391 87.7928 87.8608 88.0145 88.0991 88.4329 90.2742 91.0581 91.2085 91.7725 92.4224 92.5020 92.6360 95.3034 95.3855 95.7258 97.4981 97.9714 98.7661 98.7999 100.0137 100.1620 100.9802 101.4399 101.6575 102.2708 104.8757 104.8802 105.0552 105.6332 105.6384 106.6741 106.8535 106.8745 114.0702 114.1108 115.2106 115.2883 115.7181 116.3766 122.7403 123.6284 123.6636 132.0691 142.0893 142.1115 143.1287 143.1623 144.9894 146.9260 147.7296 147.7521 147.7607 148.7416 148.8068 150.9125 150.9364 151.2379 154.7743 155.1004 155.4642 155.5188 156.2642 156.3089 158.1611 158.4558 158.6574 158.8142 159.4365 159.5013 159.7899 159.9511 160.3988 160.4069 161.3160 161.3355 161.6604 161.9935 162.0028 162.0930 162.1054 162.2984 164.9057 166.5375 166.6840 166.7358 167.1052 167.2999 167.4639 168.4550 168.6551 168.6753 168.7653 168.7917 170.2421 170.9290 172.1871 172.2020 172.7350 172.7816 173.5826 173.6455 173.6494 174.4557 174.9140 174.9280 175.3517 175.5367 175.5550 178.3688 178.4492 178.8193 178.8581 179.4688 179.4852 180.6458 180.6677 180.9807 182.6638 182.6885 183.5272 185.1516 185.1676 185.5734 186.9554 188.2943 188.3431 190.5185 190.5351 190.9810 193.5273 193.5278 193.8103 196.5280 198.2082 198.2468 200.8070 201.1210 201.1292 202.3914 202.4691 202.5073 202.6307 203.2863 203.3124 204.2018 204.2106 204.2251 205.9056 205.9486 206.7804 207.8416 207.9271 208.9915 209.0201 209.2426 209.3454 209.3876 210.4234 210.5610 211.4673 211.8320 211.8559 212.2882 212.5421 212.5871 212.7680 213.1236 213.1748 213.7278 214.5209 214.6485 216.4215 216.9747 217.0801 221.6717 221.7081 221.7661 226.3021 226.3063 226.4613 226.7648 226.7917 227.3384 227.3600 227.7976 227.8515 228.0413 228.1536 228.1587 228.4929 228.6800 228.9047 229.3242 229.4631 229.4930 229.7743 229.7930 229.9837 230.4305 230.4572 231.5791 232.6539 232.8068 232.8218 235.2743 235.8293 235.8441 241.1752 241.2032 241.5398 241.5857 241.9754 242.1564 242.1823 242.5070 242.5624 242.8962 243.1690 243.2172 244.2628 244.2891 244.3410 264.7363 264.7576 265.3051 265.4399 265.4801 265.9688 268.7985 269.0713 269.1029 269.1965 269.3778 269.4131 271.5074 271.5330 271.7355 275.0241 275.4345 275.4536 279.0564 279.2250 279.2560 281.7779 281.8158 282.9065 287.4291 287.4355 287.6036 318.6373 323.7351 323.7693 323.9016 327.9709 328.0254 331.6939 354.2648 354.2742 358.5148 365.4756 365.5472 462.8407 798.6602 798.6967 799.0929 1599.5125 4061.5861 4061.6265 4062.1341 8664.2994 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 C Si C C H H H H H H H H H -0.273712 0.807843 -0.276412 -0.276160 0.110648 0.118685 0.108890 0.118516 0.111791 0.110224 0.112104 0.111414 0.116170 0 1 2 3 4 5 6 7 8 9 10 11 12 C Si C C H H H H H H H H H 0.252300 0.573502 0.252144 0.252136 -0.034829 -0.042257 -0.032934 -0.042311 -0.034005 -0.033734 -0.034472 -0.033299 -0.042242 0 1 2 3 4 5 6 7 8 9 10 11 12 C Si C C H H H H H H H H H 6.2737 13.1922 6.2764 6.2762 0.8894 0.8813 0.8911 0.8815 0.8882 0.8898 0.8879 0.8886 0.8838 6.0000 14.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2737 0.8078 -0.2764 -0.2762 0.1106 0.1187 0.1089 0.1185 0.1118 0.1102 0.1121 0.1114 0.1162 3.9233 3.6071 3.9252 3.9242 1.0061 1.0006 1.0077 1.0014 1.0064 1.0071 1.0062 1.0067 1.0017 3.9233 3.6071 3.9252 3.9242 1.0061 1.0006 1.0077 1.0014 1.0064 1.0071 1.0062 1.0067 1.0017 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0732 0.9348 0.9512 0.9300 1.0735 1.0730 0.9526 0.9329 0.9324 0.9343 0.9309 0.9524 0 1 0 4 0 5 0 6 1 2 1 3 2 7 2 8 2 9 3 10 3 11 3 12 -408.680935981 -0.007524199 -408.688460179667 0.00076 -0.00179 -0.00103 -0.00823 0.00913 0.00090 0.02063 -0.02250 -0.00187 0.00232 0.00589