Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 C Si C H H H H H H 1 2 1 3 3 3 3 3 3 52.106899999999996 AuxInfo=1/0/N:1,3,2/E:(1,2)/CRV:3.2/rA:9nCSi2CHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;/rC:-1.7937,.0439,-.0709;0,.0006,-.0004;1.7937,-.0448,.0716;-2.1371,-.1589,-1.1178;-2.1616,1.0527,.248;-2.2183,-.7356,.6125;2.2074,.98,-.111;2.1229,-.3999,1.0818;2.1865,-.7448,-.7098; 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 215 RIJ-COSX (HFX calculated with COS-X)) on IntName R_1_3_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 30 Dim 364 ENuc 97.6267420871 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 5.137e-05 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.035 sec 6 14 6 1 1 1 1 1 1 52.106899999999996 AuxInfo=1/0/N:1,3,2/E:(1,2)/CRV:3.2/rA:9nCSi2CHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;/rC:-1.7937,.0439,-.0709;0,.0006,-.0004;1.7937,-.0448,.0716;-2.1371,-.1589,-1.1178;-2.1616,1.0527,.248;-2.2183,-.7356,.6125;2.2074,.98,-.111;2.1229,-.3999,1.0818;2.1865,-.7448,-.7098; 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 16 52.106899999999996 AuxInfo=1/0/N:1,3,2/E:(1,2)/CRV:3.2/rA:9nCSi2CHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;/rC:-1.7937,.0439,-.0709;0,.0006,-.0004;1.7937,-.0448,.0716;-2.1371,-.1589,-1.1178;-2.1616,1.0527,.248;-2.2183,-.7356,.6125;2.2074,.98,-.111;2.1229,-.3999,1.0818;2.1865,-.7448,-.7098; -367.97848529 97.62674209 -465.60522738 -684.81638048 219.21115310 -735.32866227 367.35017698 2.00171038 14.999999024147 14.999999024147 29.999998048295 -10.006332569729 -0.572891653062 -10.579224222791 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1860.1085 -306.9770 -306.9768 -173.9757 -125.1249 -125.1248 -124.8551 -36.1917 -35.3586 -27.7828 -25.8035 -25.8014 -25.4442 -25.4417 -24.2349 -12.8399 -12.8388 -11.4746 -6.7566 -6.6487 -6.6483 -6.4011 -5.7515 -5.7514 -4.9724 -4.9707 -4.4096 -3.9111 -3.9098 -3.5953 -3.1090 -3.1053 -2.2018 -2.2013 -1.6920 -1.2221 -1.2197 -0.2055 0.9149 0.9173 1.3124 1.3144 1.3225 1.4761 3.1982 4.7025 5.7617 5.9041 5.9052 6.1430 6.4831 6.4855 6.6751 7.5159 7.5199 7.5322 7.8540 7.9903 8.2081 8.2088 8.9210 8.9225 10.2372 10.2385 11.2171 11.2880 11.5765 11.5795 13.3973 13.9873 13.9901 14.3690 14.9678 14.9701 15.9897 15.9917 18.1535 18.5316 18.5417 18.6680 19.9351 19.9476 20.3639 21.0149 21.0163 21.3064 21.3100 22.1906 22.5938 22.8819 23.4544 23.4637 25.2819 26.2693 26.2878 29.0414 29.1258 29.5667 29.5717 30.8870 30.8919 32.5151 32.5305 35.9606 35.9684 36.7720 39.5197 39.5749 39.5796 40.2646 41.6499 41.6576 41.7317 41.9920 43.6364 43.6394 43.9126 44.0891 44.0916 44.4190 44.4251 44.6778 46.1853 46.8743 46.8782 47.1467 48.3842 48.3869 48.3962 49.1152 49.1162 50.2380 50.2449 51.0492 51.1764 51.1837 51.1915 53.0499 53.0545 53.7614 54.0176 54.4944 54.5172 55.6299 56.4528 56.4656 56.8422 58.1040 58.1187 60.9314 61.1697 62.1981 62.2026 63.2828 63.2866 63.9430 64.1852 64.1890 66.1714 66.1811 67.0379 67.6682 68.3873 68.3982 68.9597 68.9657 70.1769 70.1820 70.9971 71.0041 72.2984 72.3013 73.2292 73.8301 77.4803 77.4853 77.8356 78.0469 78.9327 78.9412 81.5196 81.5305 81.7398 82.8467 82.8576 84.5547 85.9227 86.0825 86.5523 86.5879 89.2401 91.3335 91.3492 92.8664 94.8701 95.6113 95.9107 95.9203 96.6953 96.6993 97.4624 97.4760 104.0999 106.5423 106.5480 108.8116 108.8135 121.0858 129.4507 135.2006 135.2100 137.2076 137.2113 140.2342 140.2588 143.9374 144.9055 144.9138 145.1503 145.1605 145.3872 145.3947 148.3736 148.3885 151.3669 151.3716 151.9214 152.2109 152.3850 152.3878 152.6074 152.6102 153.9756 153.9772 156.4281 156.4514 157.0102 157.4506 158.0302 158.0449 158.7773 159.5386 160.7110 160.7163 162.1728 162.3047 162.3084 164.2313 164.2347 167.0034 167.0072 167.3683 167.3742 167.7219 169.6437 171.2035 171.6672 171.6762 172.5184 172.7680 172.7716 174.1923 177.0617 177.0632 182.7926 182.7955 183.1326 183.1368 187.2960 188.2564 188.8277 189.5490 190.3706 190.3781 191.3698 191.3761 192.1078 194.3314 194.3405 195.2145 195.2208 199.4438 200.6909 200.6934 201.0449 201.0468 201.6777 202.5682 202.5824 203.6309 203.6388 203.8569 203.8576 204.7706 206.4530 206.4661 209.1146 209.1234 210.0002 214.8729 217.7506 217.7564 218.1089 218.1191 219.4854 219.4886 219.5050 219.7980 219.9415 220.6074 220.6103 221.6355 221.6379 222.3409 222.3424 224.2065 225.6120 225.8461 229.7174 230.1136 232.8422 232.8468 233.1318 233.1360 233.4036 233.4579 234.5435 234.5705 235.6692 235.6942 255.3351 255.3390 255.4667 255.4728 256.5038 256.5129 257.1624 257.1715 257.1837 257.3973 262.6563 263.7382 267.6406 267.6600 267.8307 267.8469 274.6279 274.6811 306.3438 306.3529 317.2618 317.2719 321.6104 321.6300 344.4246 345.1946 351.8463 445.8242 788.5488 788.8539 1581.8432 4051.3266 4051.3328 8640.0125 2.0000000 0 1 2 3 4 5 6 7 8 C Si C H H H H H H -0.224056 1.219146 -0.223340 0.204446 0.204570 0.205626 0.204798 0.203678 0.205133 0 1 2 3 4 5 6 7 8 C Si C H H H H H H 0.284736 1.250634 0.284786 0.030066 0.029926 0.029966 0.029882 0.030030 0.029974 0 1 2 3 4 5 6 7 8 C Si C H H H H H H 6.2241 12.7809 6.2233 0.7956 0.7954 0.7944 0.7952 0.7963 0.7949 6.0000 14.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2241 1.2191 -0.2233 0.2044 0.2046 0.2056 0.2048 0.2037 0.2051 3.8897 2.8564 3.8898 0.9785 0.9789 0.9781 0.9784 0.9792 0.9784 3.8897 2.8564 3.8898 0.9785 0.9789 0.9781 0.9784 0.9792 0.9784 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1872 0.8775 0.8778 0.8772 1.1871 0.8775 0.8780 0.8773 0 1 0 3 0 4 0 5 1 2 2 6 2 7 2 8 -368.203157367 -0.004657676 -368.207815043344 -0.00030 0.00031 0.00001 -0.00607 0.00611 0.00004 0.00346 -0.00372 -0.00026 0.00026 0.00067