Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C Si C C C C C C H H H H H H H H 1 2 1 1 1 1 1 1 3 3 3 3 3 3 3 3 112.1604 AuxInfo=1/0/N:1,6,5,7,4,8,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:16nCSi2C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s1;s1;s1;s4;s5;s6;s7;s8;/rC:-3.5506,.5665,.0101;-1.7627,.2708,-.0039;-.0493,.0005,-.0038;.6407,-.1266,-1.2515;1.9953,-.3308,-1.2246;2.6694,-.4106,.0012;1.9974,-.2891,1.2245;.6427,-.084,1.2466;-4.0927,-.3347,-.3024;-3.862,.8323,1.0319;-3.7992,1.4065,-.6524;.128,-.0665,-2.204;2.5417,-.4302,-2.1532;3.7407,-.5718,.0031;2.5451,-.3568,2.1551;.1318,.0084,2.1976; 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 482 RIJ-COSX (HFX calculated with COS-X)) on IntName R_1_5_5_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 62 Dim 709 ENuc 375.0811524625 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 6.780e-06 Time for diagonalization 0.141 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.111 sec Total time needed 0.255 sec 6 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 112.1604 AuxInfo=1/0/N:1,6,5,7,4,8,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:16nCSi2C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s1;s1;s1;s4;s5;s6;s7;s8;/rC:-3.5506,.5665,.0101;-1.7627,.2708,-.0039;-.0493,.0005,-.0038;.6407,-.1266,-1.2515;1.9953,-.3308,-1.2246;2.6694,-.4106,.0012;1.9974,-.2891,1.2245;.6427,-.084,1.2466;-4.0927,-.3347,-.3024;-3.862,.8323,1.0319;-3.7992,1.4065,-.6524;.128,-.0665,-2.204;2.5417,-.4302,-2.1532;3.7407,-.5718,.0031;2.5451,-.3568,2.1551;.1318,.0084,2.1976; 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 32 112.1604 AuxInfo=1/0/N:1,6,5,7,4,8,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:16nCSi2C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s1;s1;s1;s4;s5;s6;s7;s8;/rC:-3.5506,.5665,.0101;-1.7627,.2708,-.0039;-.0493,.0005,-.0038;.6407,-.1266,-1.2515;1.9953,-.3308,-1.2246;2.6694,-.4106,.0012;1.9974,-.2891,1.2245;.6427,-.084,1.2466;-4.0927,-.3347,-.3024;-3.862,.8323,1.0319;-3.7992,1.4065,-.6524;.128,-.0665,-2.204;2.5417,-.4302,-2.1532;3.7407,-.5718,.0031;2.5451,-.3568,2.1551;.1318,.0084,2.1976; -559.22342770 375.08115246 -934.30458016 -1485.38454375 551.07996359 -1117.42977314 558.20634544 2.00182205 30.999959068255 30.999959068255 61.999918136509 -18.306593338971 -1.163516446303 -19.470109785274 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 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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 -1857.4537 -305.4451 -305.3427 -304.6868 -304.6803 -304.2509 -303.4677 -303.4668 -171.4171 -122.5994 -122.5441 -122.3183 -37.7506 -34.6136 -34.2926 -34.0960 -29.9327 -29.4025 -27.1165 -25.5488 -24.6977 -24.3770 -24.2567 -24.0644 -23.6163 -22.9165 -21.8042 -20.9980 -20.9277 -18.1129 -17.5693 -11.1548 -10.9925 -9.7582 -7.3077 -6.9554 -5.4570 -5.3222 -4.9221 -4.8409 -4.7004 -4.2428 -3.9372 -3.7185 -3.5018 -3.2200 -2.9232 -2.8031 -2.5918 -2.3716 -2.1049 -1.7445 -1.4812 -1.4353 -1.3330 -1.2915 -1.1604 -0.9362 -0.5369 -0.2351 -0.0238 0.2987 0.3474 0.7895 0.8476 1.1122 1.2245 1.6366 2.0863 2.1800 2.3436 2.3645 2.4313 2.6601 3.0319 3.1500 3.2301 3.4242 4.1814 4.3983 4.4874 4.5562 5.1327 5.8099 5.8230 6.0857 6.3960 6.4536 6.7340 6.8977 7.2855 7.4408 7.8146 8.0772 8.1402 8.2898 8.4667 8.6215 8.7439 8.9761 9.2139 9.3510 9.5402 9.8439 10.2212 10.4425 10.5539 10.6801 11.2176 11.3362 11.4442 11.7143 12.2968 12.6000 12.7313 13.5409 13.7744 14.0161 14.1539 14.2824 14.4645 14.7772 15.1726 15.2816 15.4115 15.5608 15.6845 15.8332 16.1120 16.1555 16.3118 16.8782 16.9057 17.2972 17.7232 17.8410 18.4616 18.7877 18.7987 18.9933 19.2085 19.2957 19.5056 19.6657 19.8128 20.2742 20.3376 20.6550 21.0599 21.4149 21.4841 21.8733 22.0742 22.5126 22.5544 22.7731 22.9864 23.1374 23.3871 23.9402 24.1061 24.3590 24.6158 25.1168 25.2625 25.4803 25.7535 26.5034 26.7211 26.9778 27.3190 27.9103 28.0195 28.3349 28.7410 29.5207 29.8381 30.1251 30.3772 31.0904 31.2688 31.7157 31.9253 32.4327 32.7767 33.1944 33.7905 35.4230 36.0465 36.7091 37.2135 37.5043 37.7498 38.2162 38.5425 38.7725 39.4963 39.8842 39.9541 40.3038 41.0544 41.1475 41.2632 41.7249 42.0209 42.2125 42.7620 42.8465 43.2502 43.5884 43.9049 44.0070 44.6382 45.0489 45.1647 45.2112 45.3643 45.6090 45.6714 45.9920 46.1752 46.2842 46.9725 47.2908 47.4533 47.7179 47.8345 47.9371 48.3057 48.4626 48.6443 48.8212 48.9856 49.4837 49.7166 49.9505 50.0911 50.7016 50.8805 51.1798 51.5513 51.7709 51.9039 52.2674 52.4208 52.6558 52.8400 53.2004 53.4129 53.6529 53.9405 54.2885 54.5032 54.5518 54.7521 54.8894 55.2018 55.6508 55.8251 56.2807 56.6048 56.9215 57.1948 57.3977 57.6199 58.0907 58.2302 58.4478 59.0334 59.2164 59.3253 60.1064 60.1544 60.8370 61.0394 61.5961 61.7417 62.1050 62.6605 62.7504 63.1601 63.2463 63.4960 63.6211 63.6942 63.8568 64.4696 64.8505 65.2190 65.3617 65.7270 66.2688 66.2751 66.9584 67.0893 67.3856 67.5466 67.7750 67.9264 67.9370 68.2175 68.5862 68.6541 69.2656 69.7195 69.9358 70.1865 70.6099 71.0408 71.4156 71.4949 71.7341 71.7810 72.1475 72.2312 72.4328 72.8120 73.1960 73.3594 74.1594 74.4958 74.9708 75.6847 75.9846 76.4111 77.1378 78.2115 78.3175 78.8244 79.8205 80.1847 80.4695 81.2618 81.3962 81.5247 82.0557 82.5545 83.1777 83.4585 83.6438 84.3273 84.9836 85.4650 86.6165 86.9603 87.4603 87.6356 88.4367 89.1339 89.3371 89.7264 89.8537 90.4332 90.8934 91.1370 91.3840 91.6057 91.7935 93.0546 93.1867 93.3421 93.7338 94.7890 94.9329 96.6118 96.7490 97.5694 98.3210 98.5809 99.3334 99.5532 100.5078 101.5468 102.1323 102.3514 102.9688 105.8608 105.9277 105.9541 107.2214 107.8052 109.0179 109.6214 109.6755 109.7629 110.8880 111.1344 113.5453 114.2921 117.9346 118.7763 119.8791 120.4753 120.7291 124.3562 125.5112 126.0575 126.1052 128.5538 128.6105 130.0602 130.1020 130.3117 131.7539 133.2763 133.3610 133.9487 134.9632 135.5478 135.9247 136.7924 137.5158 137.8385 138.2657 138.4984 139.3954 139.6269 139.8911 140.8529 140.8834 141.6825 141.7204 142.1911 142.9302 143.6700 144.0999 144.9108 145.0957 146.0886 146.9459 147.0834 147.3101 147.9071 147.9880 148.2733 148.5224 149.0254 149.5826 150.7509 150.8955 151.1055 151.1824 152.2680 152.5497 152.7083 154.1485 154.3382 154.4638 154.6799 154.8628 155.1109 155.1856 155.7838 156.0182 156.0522 156.7701 157.0860 157.4358 157.8907 158.1817 158.5485 159.5700 159.7357 159.9547 160.5746 160.7059 160.7548 160.9830 161.2132 161.5566 162.1919 162.5301 162.6817 163.3711 163.5029 163.7697 163.8841 164.1031 164.2372 164.7240 165.2990 166.0448 166.1917 166.4525 166.7948 167.5275 167.5818 167.6572 168.0409 168.3170 168.3781 168.5963 168.8006 169.0652 169.5022 170.6676 170.7103 171.1538 171.4283 171.8687 171.9624 172.6865 173.0438 173.5072 174.0009 174.1741 174.9064 175.4263 175.6702 175.8527 176.0403 176.0595 176.2471 176.9599 177.2973 177.3971 177.6957 178.8357 179.4841 179.5130 180.1228 180.6406 180.6495 180.9423 181.6009 181.6497 181.8939 182.6557 184.1037 185.0626 185.5558 185.8875 186.2989 186.4112 186.8734 187.9730 188.1028 188.3380 189.4695 190.4134 190.7648 191.1119 191.4033 191.6690 193.2132 193.6364 194.6990 195.2450 195.4000 196.2899 196.4539 197.0133 197.8167 197.9982 198.5464 199.0052 199.8189 200.1885 201.1685 201.5638 201.5890 202.3432 202.5944 202.6587 202.9050 203.2371 203.7522 204.0013 204.8947 205.2457 205.8805 206.0412 206.2880 206.4137 206.8620 207.6946 208.3482 209.5438 209.9546 210.4974 210.7372 211.4090 212.0170 212.5862 212.7395 214.3274 215.0709 215.4902 217.0695 217.5621 218.3506 218.4527 218.7411 218.8099 219.1432 219.2394 220.2459 220.7913 220.7971 221.3256 221.5430 221.7344 222.2598 222.3373 222.6689 222.6976 222.9698 223.1914 223.9574 223.9866 224.1071 224.2129 224.2721 224.4586 225.1802 225.5145 226.3602 226.4387 226.9289 227.4706 228.1539 228.8619 229.9565 230.7155 231.2325 231.8633 232.3668 233.2141 233.6636 234.2965 234.5586 235.4920 235.8536 236.0096 236.2206 236.4509 237.2592 238.0585 239.3151 239.6414 240.1808 240.6930 242.4481 243.1055 245.5903 252.5931 253.4565 256.2581 259.0656 259.4516 260.3501 261.5558 261.6292 261.9298 261.9712 262.8280 263.1363 263.7040 265.4761 265.5936 266.5393 266.9434 268.4008 269.1395 270.9273 271.1059 273.2944 273.5354 273.8660 274.5143 275.6090 276.2737 277.5735 280.4917 281.7634 284.1425 288.8257 291.6451 292.2323 296.3326 308.1585 315.8168 318.6728 319.3773 321.9858 328.8528 340.5275 345.1802 350.2005 350.5466 356.3306 358.5052 450.8295 766.6730 778.2750 781.2837 790.6238 793.6787 796.8458 804.5923 1587.1287 4030.1693 4040.9065 4043.6135 4052.0231 4056.7571 4058.4419 4066.8185 8647.3267 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C Si C C C C C C H H H H H H H H -0.240920 1.027836 0.073787 -0.034201 -0.055080 0.040429 -0.056520 -0.030620 0.185018 0.168553 0.180044 0.118167 0.163066 0.181627 0.163544 0.115271 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C Si C C C C C C H H H H H H H H 0.291795 1.117213 -0.168153 0.146759 0.156434 0.237925 0.156220 0.146653 0.000534 0.005515 0.002294 -0.023709 -0.018963 -0.007804 -0.018975 -0.023737 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C Si C C C C C C H H H H H H H H 6.2409 12.9722 5.9262 6.0342 6.0551 5.9596 6.0565 6.0306 0.8150 0.8314 0.8200 0.8818 0.8369 0.8184 0.8365 0.8847 6.0000 14.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2409 1.0278 0.0738 -0.0342 -0.0551 0.0404 -0.0565 -0.0306 0.1850 0.1686 0.1800 0.1182 0.1631 0.1816 0.1635 0.1153 3.9021 3.1165 3.6037 3.8115 3.8373 3.7707 3.8389 3.8103 0.9848 0.9931 0.9871 0.9830 0.9733 0.9576 0.9731 0.9831 3.9021 3.1165 3.6037 3.8115 3.8373 3.7707 3.8389 3.8103 0.9848 0.9931 0.9871 0.9830 0.9733 0.9576 0.9731 0.9831 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1348 0.9050 0.8972 0.9024 1.4182 0.1001 0.1035 1.0723 1.0705 1.4726 0.9768 1.2768 0.9490 1.2772 0.9442 1.4711 0.9488 0.9761 0 1 0 8 0 9 0 10 1 2 1 3 1 7 2 3 2 7 3 4 3 11 4 5 4 12 5 6 5 13 6 7 6 14 7 15 -559.844408795 -0.013207697 -559.857616492178 -2.40134 -0.67742 -3.07877 0.44162 0.04991 0.49153 0.07129 -0.06089 0.01040 3.11777 7.92475