Title "siosi7" Start siosi7_e memory stack 1400 mb heap 180 mb global 94 mb noverify set dft:reorth logical .false. echo charge 0 geometry units angstrom noautosym noautoz noprint O 4.78800 -3.99500 4.48600 Si 3.23700 -3.83600 4.19900 Si 6.30100 -3.91100 3.98200 O 7.24200 -4.17000 5.23200 O 2.46900 -3.91700 5.59900 O 2.96300 -2.42900 3.51600 O 6.53800 -5.02100 2.86600 O 6.56500 -2.47700 3.34700 O 2.69700 -4.99300 3.24000 Si 2.48800 -6.27900 2.32500 Si 2.54500 -1.44000 2.34200 Si 7.30300 -6.28900 2.25100 Si 1.14100 -4.48400 6.29100 Si 8.62700 -4.43200 5.96900 Si 7.31200 -1.46200 2.37400 O 3.01200 -7.57800 3.06000 O 3.34600 -1.77900 1.00700 O 3.30600 -6.13300 0.969000 O 6.74500 -7.63500 2.90000 O 4.91800 -8.52300 4.56300 O 1.27900 -6.05000 6.55800 O 7.25200 -7.91800 5.46400 O 6.83000 -1.65300 0.873000 O 2.89900 0.0460000 2.80500 O 2.59800 -8.08700 5.59600 O 8.53700 -3.80800 7.43800 Si 3.35900 -8.55400 4.26800 Si 6.47100 -8.52300 4.20000 O 6.96200 0.0260000 2.83400 O 8.93000 -5.99600 6.06200 O -0.114000 -4.22000 5.35800 O 8.85600 -6.14100 2.55700 O 7.03100 -6.33000 0.679000 O 0.944000 -3.73400 7.69200 O 9.81500 -3.74400 5.16400 O 8.87900 -1.71100 2.45200 O 0.988000 -1.57000 2.04400 O 0.941000 -6.41200 1.99200 O 3.10200 -3.94100 -0.422000 O 6.93600 -3.94300 -0.361000 Si 3.50200 -5.49300 -0.481000 Si 3.51000 -2.39300 -0.460000 Si 1.20700 -7.60800 6.23200 Si 8.62900 -7.56000 6.19300 Si 6.56400 -2.38700 -0.517000 Si 6.58900 -5.49100 -0.616000 O 5.03000 -5.67400 -0.904000 O 5.03200 -2.21400 -0.932000 Si -1.15800 -3.93300 4.18800 O -0.923000 -2.47300 3.60000 O 4.94300 1.53000 2.12200 Si 3.39000 1.53000 2.48400 O -0.983000 -4.99300 3.00500 Si 6.50200 1.50000 2.41600 O 0.0210000 -7.88800 5.20300 Si 9.22100 -3.74600 8.87100 Si -0.640000 -6.30800 2.18700 Si 11.1260 -3.76800 4.24300 O 8.51500 -7.97800 7.73200 O 2.89900 -10.0270 3.85000 Si -0.581000 -1.54400 2.11200 Si 10.4450 -6.28100 2.51500 O 6.96200 -10.0070 3.87900 Si 0.427000 -3.77200 9.19900 O 11.0920 -5.03700 3.27700 Si 10.4440 -1.42800 2.38500 O 8.65800 -2.45500 9.61700 O 0.949000 -8.42100 7.57800 O 3.11700 2.41900 3.78500 O 11.1900 -2.42500 3.37800 O 1.07400 -5.01700 9.96100 O 8.87800 -5.06100 9.68900 O 9.84500 -8.35200 5.52800 O 2.57400 -1.63700 -1.49100 O 2.58000 -6.23300 -1.54100 O 6.85000 2.47500 3.62400 O 0.872000 -2.41500 9.90300 O 7.46800 -1.71900 -1.64300 O -1.20300 -7.59800 2.93300 O 7.38100 -6.02600 -1.89400 O 10.8900 -7.63900 3.21900 O -1.05600 -0.0640000 2.72800 O 2.61000 2.13500 1.22100 O -1.34600 -2.07500 1.04800 O 7.26300 1.96600 1.08800 O 10.8020 -3.64100 8.67600 O 10.7490 0.0780000 2.81300 O -2.63600 -4.02700 4.79000 Si -1.15300 -8.45700 4.27600 O 10.9610 -6.32000 1.00800 O -1.32500 -6.24500 0.754000 O 10.9670 -1.63300 0.894000 O 1.17200 -7.62900 10.0620 O -1.16200 -3.91300 9.24100 O -0.931000 -4.05800 -0.622000 O 7.22500 -6.02600 11.4740 O 12.4420 -3.82000 5.14300 Si 9.28000 -8.50900 8.79600 Si 11.0200 -8.61400 4.47300 O -0.0160000 -1.70100 -1.15600 Si 1.10900 -6.28500 10.9270 Si 8.70300 -6.12100 10.8720 Si 0.427000 -8.62600 9.06900 Si 2.55000 -11.5150 4.31000 Si 7.31600 -11.4930 4.34200 Si 8.70800 -1.59600 10.9600 Si -1.23300 -2.49300 -0.491000 O 9.90300 -5.83300 -1.32600 O 11.2970 -4.00300 -0.126000 O 8.93900 -7.58000 10.2840 O 7.31200 -1.71900 11.7250 O 3.03100 -11.7060 5.81100 O 2.42400 -6.23300 11.8270 Si 1.15900 -1.44000 -2.21100 O -0.0460000 -6.31000 -1.52000 Si 2.55800 3.76400 4.43300 Si 1.00300 -1.44000 11.1570 Si 1.26500 -6.28500 -2.44100 O 2.83000 3.72400 6.00500 O 2.41800 -1.63700 11.8780 O 6.51600 -11.8330 5.67700 Si -1.23400 -5.62200 -0.715000 O 0.0160000 1.70100 1.15600 O 4.87600 -2.21400 12.4360 O 4.87400 -5.67400 12.4640 O 10.0380 -2.16600 -1.48100 Si 11.1590 -5.57000 -0.393000 Si 7.37400 3.77400 4.35900 O 6.55500 3.92100 5.71500 Si 11.2250 -2.44500 -0.452000 O -0.888000 -9.97500 3.87100 O -2.98600 -3.72400 7.36300 O 0.899000 0.0640000 10.6400 O 8.97300 -0.0780000 10.5550 O -3.08200 -6.11100 6.32300 Si 8.85900 -6.12100 -2.49600 Si 8.86400 -1.59600 -2.40800 Si -1.15900 1.44000 2.21100 Si -3.42900 -4.56200 6.06800 Si 1.23300 2.49300 0.491000 O 9.84100 2.16600 1.48100 Si 8.65400 2.44500 0.452000 O -2.55000 -8.33400 5.04100 Si 6.43300 -5.49100 12.7520 Si 11.0150 1.59600 2.40800 O 12.9630 -6.11300 6.26200 O 10.8490 -8.48300 8.72800 Si 3.34600 -5.49300 12.8870 O 8.87300 -11.6240 4.64000 O 0.982000 -11.7650 4.23200 O 2.94600 -3.94100 12.9460 Si 6.40800 -2.38700 12.8510 O 10.9170 -10.1180 3.95600 O 8.92000 3.64100 4.69200 Si 3.35400 -2.39300 12.9080 O -1.13900 -8.34200 9.13600 O -1.02900 2.41500 3.46500 O 1.23100 -5.01700 -3.40800 Si -2.71500 -3.76400 8.93500 O 8.80600 -9.98900 9.41200 O 3.29700 -12.5310 3.33700 O 6.78000 -3.94300 13.0070 Si 13.3640 -4.56000 6.20300 O 1.00500 3.91300 4.12700 O 8.91200 1.63300 -0.894000 Si 12.3490 -3.77400 9.00900 O 6.89900 -12.4820 3.16800 O 4.82900 -12.2670 7.61600 O 12.4350 -8.41700 5.19400 O 7.28700 -11.6900 8.17500 O 0.732000 -10.1320 9.49700 O 1.34600 2.07500 -1.04800 O 4.83100 4.37900 7.58800 O 1.02900 -2.41500 -3.46500 O 13.1680 -3.92100 7.65300 Si 3.29700 -12.4400 7.20100 Si 6.35100 -12.4460 7.14400 O 2.39300 -11.7730 8.32700 O 7.28100 3.82000 8.22500 O 11.0650 2.45500 3.75100 O 1.05600 0.0640000 -2.72800 Si 6.35900 4.56000 7.16500 Si 3.27200 4.56200 7.30000 O 9.88200 -2.16600 11.8870 O 3.32300 5.03300 3.81800 Si -3.45400 -7.66700 6.16700 O -0.202000 -6.31000 11.8480 Si -0.583000 -11.4810 4.29900 O 9.74700 -5.83300 12.0420 O 8.53300 2.42500 9.99000 O 9.03400 -5.06100 -3.67900 O 1.32900 -7.62900 -3.30600 O 0.766000 2.47300 9.76800 O 8.81400 -2.45500 -3.75100 O 2.48000 4.02700 8.57800 O 9.13000 -0.0780000 -2.81300 O 9.09500 -7.58000 -3.08400 O 7.16400 5.06100 3.44400 Si -0.584000 3.77200 4.17000 O -0.173000 -1.70100 12.2120 Si 10.4430 -11.5980 4.57200 Si 13.3710 -7.66100 6.22400 O -2.61000 -2.13500 -1.22100 Si 8.70200 -11.4930 8.89500 O 12.5590 -5.06100 9.92400 Si 9.27800 1.42800 10.9830 Si 0.581000 1.54400 -2.11200 O -3.18800 -8.40100 7.55700 Si 10.5010 3.74600 4.49700 Si 0.584000 -3.77200 -4.17000 O -3.27300 -2.41900 9.58400 O -2.61900 -5.88300 -1.45200 Si 0.997000 -11.6500 9.09200 O 0.931000 4.05800 0.622000 O -2.57400 1.63700 1.49100 O 12.4870 -6.13700 -1.08500 O -3.47900 -5.03300 9.55000 O 12.8730 -2.47500 9.74400 Si 0.425000 1.54400 11.2560 O -1.10500 -11.6860 5.79000 O -1.10000 3.73400 5.67600 Si 8.59600 3.76800 9.12500 O 12.6160 -1.96600 -1.08800 H -2.63365 -1.54783 9.25355 H -4.55038 -4.75423 9.77655 H 13.3527 -1.78328 8.99014 H 11.5986 -5.29455 10.4717 H -2.85142 2.73239 1.49897 H -1.67784 4.67886 5.90013 H 1.68917 4.77839 8.87281 H -0.780914 -0.757041 12.3396 H -2.77728 -1.01810 -1.18283 H -1.76711 -10.8174 6.08004 H -4.02960 -8.16677 8.27376 H -1.31999 -7.22659 9.13304 H -0.647966 -5.27287 11.8967 H -3.19499 -4.91362 -1.52572 H 3.75830 5.65309 4.65639 H 8.80369 -12.4345 10.0712 H 9.81131 -11.7906 7.91470 H 6.69519 -13.9156 7.10121 H 11.0104 -11.8228 5.95316 H 10.9248 -12.6892 3.64618 H 0.999824 -12.5091 10.3338 H -0.0925559 -12.1193 8.15778 H -4.91125 -7.84708 5.81474 H 6.69252 6.03129 7.10052 H 9.81366 3.70796 8.23405 H 8.66440 5.00507 9.98818 H 8.74910 1.67231 12.3761 H 10.7691 1.66509 10.9620 H 1.26268 2.08471 12.3900 H -1.03837 1.67262 11.6054 H 1.06099 -3.75543 -5.60259 H -0.921006 -3.89145 -4.14195 H -1.21238 4.94206 3.45154 H -1.30919 -12.4479 3.39469 H 0.325080 -7.81297 -3.79097 H 8.11400 -7.99916 -3.45661 H 2.56113 -12.9415 2.58407 H 5.92487 -12.1357 2.71190 H 7.65858 5.95333 3.92983 H 1.89543 4.63769 0.518361 H 9.26857 -5.16500 12.8177 H 9.14305 -4.02431 -3.24278 H 7.90215 -2.16303 -4.35115 H 10.0811 0.282121 -2.32050 H 8.05205 1.80289 -1.60711 H 0.607854 3.57407 9.96683 H 9.43894 -2.60070 12.8313 H 12.2043 -6.84583 -1.91838 H 12.4462 -1.62536 -2.15198 H 11.2363 -9.53167 8.56310 H 11.1324 3.85320 5.86445 H 10.8338 4.97870 3.69090 H 12.3195 1.63412 1.64849 H 8.60026 3.93016 0.184579 H 2.96246 6.02874 7.11843 H 3.25503 -1.81212 14.2983 H 2.96087 -13.9098 7.11809 H 13.2108 -8.27500 7.59420 H 14.8095 -7.78510 5.78186 H 14.8141 -4.37644 5.82386 H 6.65615 -1.68434 14.1643 H 3.12192 -6.11731 14.2435 H -4.91376 -4.40941 5.83930 H 0.647499 2.58742 -3.20147 H -0.834845 1.44377 -1.59679 H 6.80656 -6.31862 13.9585 end basis "ao basis" spherical noprint H S 50.999178000 0.00966050 7.483218100 0.07372890 1.777467600 0.29585810 0.519329500 0.71590530 H S 0.154110000 1.00000000 Si S 17268.577000000 -0.00179740 2586.650900000 -0.01379700 585.636410000 -0.06878070 163.773640000 -0.23525080 52.267028000 -0.47661940 17.541681000 -0.35077260 Si S 35.124139000 0.09021370 3.565422700 -0.57225480 1.259147400 -0.50455370 Si S 1.947014400 -0.15083520 0.236757300 0.67455940 Si S 0.085896600 1.00000000 Si P 159.681740000 -0.01239320 37.258172000 -0.08508000 11.438253000 -0.29055130 3.827833600 -0.49855880 1.267900300 -0.33256240 Si P 0.534409500 -0.22643690 0.182903100 -0.55530350 Si P 0.061787300 1.00000000 Si D 0.450000000 1.00000000 O S 5222.902200000 -0.00193640 782.539940000 -0.01485070 177.267430000 -0.07331870 49.516688000 -0.24511620 15.666440000 -0.48028470 5.179359900 -0.33594270 O S 10.601441000 0.07880580 0.942317000 -0.56769520 O S 0.277474600 1.00000000 O P 33.424126000 0.01756030 7.622171400 0.10763000 2.238209300 0.32352560 0.686730000 0.48322290 O P 0.193813500 1.00000000 O D 0.800000000 1.00000000 END basis "cd basis" spherical noprint H S 45.000000000 1.00000000 H S 7.500000000 1.00000000 H S 1.500000000 1.00000000 H S 0.300000000 1.00000000 O S 2000.000000000 1.00000000 O S 400.000000000 1.00000000 O S 100.000000000 1.00000000 O S 25.000000000 1.00000000 O SP 7.800000000 1.00000000 1.00000000 O SP 1.560000000 1.00000000 1.00000000 O SP 0.390000000 1.00000000 1.00000000 O D 7.800000000 1.00000000 O D 1.560000000 1.00000000 O D 0.390000000 1.00000000 Si S 9830.000000000 1.00000000 Si S 1966.000000000 1.00000000 Si S 492.000000000 1.00000000 Si S 123.000000000 1.00000000 Si S 30.720000000 1.00000000 Si SP 9.600000000 1.00000000 1.00000000 Si SP 1.920000000 1.00000000 1.00000000 Si SP 0.480000000 1.00000000 1.00000000 Si SP 0.120000000 1.00000000 1.00000000 Si D 9.600000000 1.00000000 Si D 1.920000000 1.00000000 Si D 0.480000000 1.00000000 Si D 0.120000000 1.00000000 END dft mult 1 noio tolerances acccoul 6 convergence damp 0 energy 1d-4 diis 5 end set tolguess 1d-6 #uncomment the following line in a cluster environment #set dft:xcreplicated t task dft energy