Gaussian 09 GINC-KIMIK2030 CBGUSER 000139840 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.4275 0 1 AuxInfo=1/0/N:4;5;1;2;3/CRV:2*1.3;3*1.2/rA:17Si2Si2Si2Si3Si3HHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22374.inp" -scrdir="/scratch/" chk=000139840.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 3 6 7 4 8 9 5 10 11 12 13 14 15 16 17 2.2783 2.2783 1.485 1.4849 2.2807 1.4847 1.4849 2.2806 1.4849 1.4849 1.4849 1.4849 1.485 1.485 1.4849 1.4849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 6 1 1 1 4 4 8 1 1 1 5 5 10 2 2 2 12 12 13 3 3 3 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 6 7 6 7 7 4 8 9 8 9 9 5 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 111.4729 109.1306 109.1364 109.2157 109.0483 108.7943 110.6857 109.1761 109.5387 109.1723 109.276 108.9653 110.6883 109.1367 109.5996 109.1103 109.3335 108.9447 109.6075 109.4512 109.7076 109.3566 109.4201 109.2833 109.6851 109.46 109.6061 109.2963 109.4196 109.3593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 3 3 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 8 9 4 8 9 4 8 9 5 10 11 5 10 11 5 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 -59.3779 -179.575 61.181 179.9051 59.708 -59.5359 61.1338 -59.0633 -178.3072 -60.6236 179.2796 60.0482 60.0435 -60.0533 -179.2847 178.813 58.7161 -60.5153 -58.9302 -178.861 61.2368 61.2692 -58.6616 -178.5639 -179.6454 60.4238 -59.4785 61.1694 -178.9208 -58.9822 -178.718 -58.8082 61.1304 -59.6605 60.2493 -179.812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 92 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 11162 LenC2= 2520 LenP2D= 6939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.46D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00510 0.01024 0.01040 0.02333 0.04112 0.04277 0.04537 0.05165 0.05403 0.05770 0.06027 0.06136 0.06164 0.07868 0.08271 0.08328 0.09464 0.10708 0.11898 0.12103 0.12224 0.13523 0.15341 0.15426 0.15482 0.15782 0.15999 0.16001 0.16014 0.16968 0.17533 0.17537 0.17541 0.17542 0.17543 0.17544 0.17544 0.17546 0.17549 0.17552 0.17577 0.18972 0.20815 0.21901 RFO step: Lambda=-6.58931076D-08. 1 2 3 0.01776627 0.00008412 0.00000000 0.00005760 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 4.49783 4.49776 2.85195 2.85199 4.48988 2.85140 2.85139 4.48978 2.85138 2.85142 2.84535 2.84626 2.84598 2.84596 2.84623 2.84538 1.92725 1.91813 1.90739 1.90763 1.91779 1.88516 1.93294 1.92039 1.90132 1.91920 1.90646 1.88267 1.93284 1.92063 1.90084 1.91926 1.90668 1.88274 1.92085 1.93728 1.91345 1.89953 1.89426 1.89777 1.91343 1.93745 1.92072 1.89779 1.89426 1.89949 -1.00787 -3.13338 1.08929 -3.11370 1.04398 -1.01654 1.10365 -1.02186 -3.08238 -1.01554 -3.14121 1.08152 1.09655 -1.02912 -3.08957 -3.12085 1.03666 -1.02379 -1.02378 -3.12775 1.05852 1.10243 -1.00154 -3.09845 -3.11787 1.06135 -1.03556 1.05442 -3.13173 -1.02779 -3.10229 -1.00525 1.09868 -1.03915 1.05789 -3.12136 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00011 0.00005 -0.00010 -0.00007 0.00012 -0.00008 -0.00006 0.00002 -0.00005 -0.00006 -0.00003 -0.00005 0.00001 0.00001 -0.00004 -0.00004 -0.00067 0.00028 0.00005 0.00028 -0.00010 0.00018 -0.00032 0.00037 -0.00012 0.00011 -0.00014 0.00012 0.00012 0.00032 -0.00036 0.00005 -0.00021 0.00008 -0.00002 0.00011 -0.00012 0.00002 -0.00002 0.00004 -0.00011 -0.00008 0.00008 0.00009 0.00001 0.00002 0.00973 0.00957 0.00929 0.00964 0.00947 0.00919 0.00921 0.00905 0.00877 0.01174 0.01139 0.01131 0.01184 0.01150 0.01142 0.01217 0.01182 0.01175 0.00279 0.00271 0.00268 0.00311 0.00303 0.00300 0.00323 0.00315 0.00312 0.00282 0.00280 0.00282 0.00333 0.00331 0.00333 0.00333 0.00331 0.00333 0.00000 0.00002 0.00005 0.00004 -0.00003 0.00005 0.00004 0.00001 0.00004 0.00005 0.00003 0.00004 0.00000 -0.00001 0.00003 0.00003 0.00004 -0.00005 0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00004 -0.00006 0.00000 -0.00001 0.00003 0.00001 0.00005 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00023 0.00028 0.00027 0.00020 0.00025 0.00024 0.00024 0.00029 0.00028 0.00003 0.00006 0.00005 0.00001 0.00005 0.00003 -0.00001 0.00003 0.00001 -0.00030 -0.00028 -0.00028 -0.00031 -0.00029 -0.00030 -0.00036 -0.00034 -0.00035 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 -0.00021 -0.00021 -0.00022 0.00011 0.00007 -0.00005 -0.00003 0.00009 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00063 0.00024 0.00007 0.00031 -0.00012 0.00016 -0.00029 0.00037 -0.00008 0.00005 -0.00014 0.00010 0.00015 0.00033 -0.00031 0.00000 -0.00024 0.00007 -0.00003 0.00009 -0.00008 0.00002 -0.00002 0.00002 -0.00006 -0.00007 0.00007 0.00005 0.00000 0.00001 0.00996 0.00985 0.00955 0.00983 0.00972 0.00942 0.00946 0.00934 0.00905 0.01177 0.01145 0.01136 0.01186 0.01154 0.01145 0.01217 0.01185 0.01176 0.00249 0.00243 0.00240 0.00280 0.00274 0.00270 0.00287 0.00281 0.00277 0.00268 0.00266 0.00267 0.00319 0.00317 0.00318 0.00312 0.00310 0.00311 4.49794 4.49783 2.85190 2.85196 4.48997 2.85138 2.85137 4.48981 2.85137 2.85141 2.84534 2.84625 2.84599 2.84596 2.84622 2.84538 1.92662 1.91837 1.90746 1.90794 1.91767 1.88532 1.93265 1.92077 1.90124 1.91924 1.90632 1.88278 1.93299 1.92095 1.90053 1.91925 1.90644 1.88281 1.92081 1.93737 1.91337 1.89955 1.89424 1.89780 1.91337 1.93738 1.92079 1.89785 1.89426 1.89950 -0.99791 -3.12353 1.09885 -3.10386 1.05370 -1.00711 1.11310 -1.01252 -3.07333 -1.00377 -3.12976 1.09289 1.10841 -1.01758 -3.07812 -3.10868 1.04852 -1.01202 -1.02129 -3.12532 1.06092 1.10523 -0.99880 -3.09575 -3.11500 1.06416 -1.03279 1.05710 -3.12907 -1.02512 -3.09910 -1.00208 1.10186 -1.03603 1.06099 -3.11825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.044344 0.017785 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -9.887543e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 3 6 7 4 8 9 5 10 11 12 13 14 15 16 17 2.3801 2.3801 1.5092 1.5092 2.3759 1.5089 1.5089 2.3759 1.5089 1.5089 1.5057 1.5062 1.506 1.506 1.5062 1.5057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 6 1 1 1 4 4 8 1 1 1 5 5 10 2 2 2 12 12 13 3 3 3 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 6 7 6 7 7 4 8 9 8 9 9 5 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 110.4235 109.9008 109.2854 109.2993 109.8815 108.0116 110.7494 110.0304 108.9376 109.962 109.2324 107.8692 110.7438 110.0437 108.91 109.9653 109.2449 107.8732 110.0565 110.9978 109.6323 108.8353 108.5332 108.7344 109.6314 111.0077 110.0491 108.7356 108.5331 108.8327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3 3 3 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 8 9 4 8 9 4 8 9 5 10 11 5 10 11 5 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 -57.7466 -179.5293 62.4118 -178.4017 59.8156 -58.2433 63.2344 -58.5483 -176.6071 -58.1861 -179.9782 61.9667 62.8279 -58.9643 -177.0193 -178.8114 59.3964 -58.6586 -58.6584 -179.2069 60.6489 63.1644 -57.3841 -177.5283 -178.6408 60.8107 -59.3335 60.4138 -179.435 -58.8882 -177.748 -57.5968 62.95 -59.5388 60.6124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.4275 AuxInfo=1/0/N:4;5;1;2;3/CRV:2*1.3;3*1.2/rA:17Si2Si2Si2Si3Si3HHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.278271 0.000000 2.278293 3.765802 0.000000 3.750058 2.280683 4.448481 0.000000 3.750079 4.467632 2.280617 5.370126 0.000000 1.484963 3.100501 3.102051 5.025583 4.036702 0.000000 1.484891 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0.50969 -0.47638 0.44236 -0.68976 -0.09461 0.56614 -0.35186 -0.23724 -0.01473 -0.04548 0.01637 -0.03233 0.09582 0.11357 0.06848 -0.12814 0.03942 -0.01765 -0.12326 -0.04847 -0.00716 0.09359 0.10834 -0.10510 -0.17025 -0.18604 0.10455 0.04632 -0.01573 -0.03316 -0.03952 0.02413 0.00147 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74954 1.22057 0.89517 1.08587 0.76918 0.75351 1.97774 1.97801 1.97819 0.00692 0.00731 0.00710 0.50850 0.50025 0.50496 0.31053 0.35471 0.35823 0.74953 1.22057 0.89500 1.08608 0.77027 0.76238 1.97784 1.97820 1.97835 0.00712 0.00682 0.00696 0.50436 0.51023 0.50687 0.34609 0.34299 0.36491 0.74953 1.22057 0.89501 1.08608 0.77020 0.76261 1.97784 1.97819 1.97835 0.00712 0.00683 0.00695 0.50443 0.50997 0.50702 0.34580 0.34320 0.36542 0.74952 1.22062 0.89417 1.08791 0.79389 0.66796 1.97810 1.97815 1.97829 0.00759 0.00744 0.00721 0.49658 0.49949 0.50379 0.32737 0.32111 0.31545 0.74952 1.22062 0.89417 1.08791 0.79391 0.66780 1.97810 1.97815 1.97828 0.00759 0.00745 0.00720 0.49667 0.49927 0.50395 0.32706 0.32155 0.31498 0.49020 0.52589 0.49024 0.52579 0.49007 0.52529 0.48959 0.52929 0.49004 0.52529 0.48958 0.52931 0.49184 0.54698 0.49237 0.54543 0.49194 0.54870 0.49196 0.54873 0.49238 0.54543 0.49183 0.54703 0.0000 -0.0557 -0.0013 0.0557 -76.5036 -76.9390 -77.0476 -0.0002 0.1026 0.0002 0.3265 -0.1089 -0.2175 -0.0002 0.1026 0.0002 0.0397 4.4118 0.0169 0.0045 3.5660 0.0415 0.0116 1.4934 -0.0004 0.2072 -1996.7672 -673.6256 -460.5913 0.1212 -9.3201 0.0395 -0.0635 -6.2180 0.0119 -446.8771 -412.1252 -187.4848 0.1001 -2.0787 0.0597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.4275 AuxInfo=1/0/N:4;5;1;2;3/CRV:2*1.3;3*1.2/rA:17Si2Si2Si2Si3Si3HHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.380149 0.000000 2.380111 3.909440 0.000000 3.913720 2.375943 4.587438 0.000000 3.913513 4.594242 2.375891 5.456218 0.000000 1.509189 3.223075 3.211999 5.216182 4.232798 0.000000 1.509206 3.211790 3.222699 4.237468 5.215908 2.442113 0.000000 3.225232 1.508897 5.215653 3.220206 5.969418 3.692332 3.668846 0.000000 3.205144 1.508891 4.213840 3.206818 4.053758 3.656128 4.412559 2.439415 0.000000 3.225431 5.215820 1.508883 5.960834 3.220211 3.672790 3.688732 6.376157 5.582751 0.000000 3.204612 4.208060 1.508909 4.039861 3.207014 4.412527 3.658528 5.575595 4.690866 2.439481 0.000000 4.199289 3.219621 5.030885 1.505693 6.415026 5.586726 3.967704 3.716382 4.421174 6.185599 4.324869 0.000000 5.226814 3.237023 5.967112 1.506175 6.480868 6.385805 5.603744 3.689057 3.701266 7.391745 5.429577 2.449492 0.000000 4.212844 3.212114 4.039285 1.506027 4.709727 5.576644 4.705261 4.425308 3.660298 5.423119 3.189494 2.444744 2.448220 0.000000 4.209908 4.043798 3.212042 4.713510 1.506017 4.694431 5.576669 5.428834 3.198378 4.425352 3.662203 5.923652 5.469609 3.987342 0.000000 5.226769 5.970643 3.237144 6.474470 1.506162 5.601637 6.385591 7.397324 5.440694 3.690968 3.700056 7.386228 7.469466 5.458856 2.448219 0.000000 4.201471 5.045683 3.219452 6.422059 1.505711 3.964845 5.586093 6.204140 4.347944 3.714451 4.421272 7.386740 7.400796 5.924803 2.444749 2.449457 0.000000 1.7386141 0.6937838 0.6198974 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 11162 LenC2= 2490 LenP2D= 6797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.80D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1453.65187399967 -1453.67096699607 -0.019092996403 -1453.68497568806 -0.014008691995 -1453.69163285274 -0.006657164680 -1453.69177954921 -0.000146696465 -1453.69179105850 -0.000011509290 -1453.69191714180 -0.000126083301 -1453.69191717985 -0.000000038054 -1453.69191718178 -0.000000001926 -1453.69191719181 -0.000000010028 -1453.69191719184 -0.000000000036 -1453.69191719184 0.000000000005 -1453.69191719 12 1.449563243531e+03 -4.437417184770e+03 1.045116627761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482754. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.84857659e-06 -2.19037017e-02 -5.20984062e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 -0.000000160 0.013520396 0.000098545 0.004106260 0.000367091 -0.011067569 -0.004130848 0.000170443 0.011068397 0.005375752 -0.006684966 0.005834803 -0.005397665 -0.006540751 -0.005913063 -0.003742383 0.005733253 -0.004882700 0.003706793 0.005742995 0.004983981 0.005551980 0.004283263 -0.004579071 -0.002832923 -0.003921185 -0.006437012 -0.005465388 0.004170134 0.004734390 0.002932403 -0.004054934 0.006287873 0.002934080 0.002973846 0.005762445 0.005646458 -0.004758195 -0.001628412 -0.004053096 -0.004690481 0.003508667 0.004004923 -0.004631582 -0.003714112 -0.005637217 -0.004810289 0.001579682 -0.002998968 0.003130961 -0.005636843 0.013520396 0.005250138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1453.70101823957 -1453.70150091126 -0.000482671692 -1453.70150098843 -0.000000077174 -1453.70179053843 -0.000289549997 -1453.70179059077 -0.000000052341 -1453.70179058959 0.000000001176 -1453.70179059967 -0.000000010074 -1453.70179059968 -0.000000000008 -1453.70179059969 -0.000000000015 -1453.70179060 9 1.448913358529e+03 -4.403545454722e+03 1.028410425007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482754. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.449039 -65.447795 -65.447793 -65.445117 -65.445112 -5.074918 -5.074003 -5.073975 -5.071920 -5.071913 -3.485478 -3.484950 -3.484556 -3.484429 -3.484426 -3.483905 -3.483901 -3.483648 -3.483640 -3.482274 -3.482267 -3.481718 -3.481711 -3.481694 -3.481687 -0.542524 -0.519813 -0.491204 -0.461407 -0.434041 -0.341034 -0.338730 -0.323397 -0.322180 -0.317738 -0.306883 -0.306623 -0.292088 -0.274038 -0.262820 -0.257869 -0.028193 -0.026568 -0.007429 -0.006764 -0.004089 0.011447 0.012616 0.017582 0.057822 0.064013 0.065726 0.075724 0.080466 0.099752 0.107197 0.133275 0.248488 0.278871 0.282780 0.284833 0.299372 0.305600 0.309735 0.321721 0.325198 0.330159 0.342315 0.343433 0.360811 0.383207 0.412704 0.438330 0.477690 0.528846 0.569678 0.573281 0.909206 0.913988 0.939928 0.951662 0.956126 0.963826 0.966116 0.991966 1.013089 1.017723 1.024619 1.046890 4.556546 4.608963 4.669075 4.670790 4.780888 4.798567 4.823127 4.834851 4.869870 4.897242 4.911198 4.942140 4.945443 4.980283 5.068431 5.313244 5.439190 5.561343 5.612392 5.614063 142.605914 142.724571 142.865017 142.932658 142.951146 92.153958 92.153811 92.153985 92.153997 92.153997 13.050997 13.050454 13.050704 13.049705 13.049706 12.091972 12.091527 12.092531 12.093098 12.093597 12.092435 12.093090 12.091828 12.092589 12.092951 12.092965 12.091947 12.091981 12.092141 12.092275 1.269110 1.304990 1.306618 1.279187 1.273037 0.830770 0.848675 0.880506 0.895543 0.889291 0.875364 0.908507 0.999747 1.096164 1.183990 1.206940 1.182086 1.305729 1.285189 0.818809 0.899963 0.991862 0.849843 0.848900 1.083434 1.103684 1.155799 1.100654 1.169375 1.164168 1.367189 1.329669 1.500587 1.830243 1.654002 1.812517 1.749728 1.637952 1.818044 2.264344 1.922186 2.100977 1.839552 1.805711 1.880663 2.134857 1.560281 2.159011 1.988294 1.813116 2.141357 2.115708 2.381784 2.374044 2.444030 2.405931 2.417740 2.365329 2.345211 2.436916 2.503238 2.487052 2.508650 2.517800 9.548728 9.663077 9.652004 9.756580 9.579969 9.604301 9.613634 9.627295 9.706279 9.731792 9.826044 9.865722 9.945367 10.385366 10.519791 21.662868 21.008894 21.424933 21.661592 21.878112 369.469067 369.597045 369.751165 369.825871 369.847106 1.448913358529D+03 PT465.200S 2017-07-15T04:28:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Si Si Si Si Si H H H H H H H H H H H H 0.033702 -0.014575 -0.015121 0.165383 0.165810 -0.016091 -0.016037 -0.015360 -0.018873 -0.015336 -0.018889 -0.038824 -0.037792 -0.040643 -0.040685 -0.037809 -0.038861 0.00000 -5.07492 -5.07400 -5.07398 -5.07192 -5.07191 -3.48548 -3.48495 -3.48456 -3.48443 -3.48443 -3.48390 -3.48390 -3.48365 -3.48364 -3.48227 -3.48227 -3.48172 -3.48171 -3.48169 -3.48169 -0.54252 -0.51981 -0.49120 -0.46141 -0.43404 -0.34103 -0.33873 -0.32340 -0.32218 -0.31774 -0.30688 -0.30662 -0.29209 -0.27404 -0.26282 -0.25787 -0.02819 -0.02657 -0.00743 -0.00676 -0.00409 0.01145 0.01262 0.01758 0.05782 0.06401 0.06573 0.07572 0.08047 0.09975 0.10720 0.13328 0.24849 0.27887 0.28278 0.28483 0.29937 0.30560 0.30973 0.32172 0.32520 0.33016 0.34232 0.34343 0.36081 0.38321 0.41270 0.43833 0.47769 0.52885 0.56968 0.57328 0.90921 0.91399 0.93993 0.95166 0.95613 0.96383 0.96612 0.99197 1.01309 1.01772 1.02462 1.04689 4.55655 4.60896 4.66908 4.67079 4.78089 4.79857 4.82313 4.83485 4.86987 4.89724 4.91120 4.94214 4.94544 4.98028 5.06843 5.31324 5.43919 5.56134 5.61239 5.61406 142.60591 142.72457 142.86502 142.93266 142.95115 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.44904 -65.44779 -65.44779 -65.44512 -65.44511 -5.07492 -5.07400 -5.07398 -5.07192 -5.07191 -3.48548 -3.48495 -3.48456 -3.48443 -3.48443 -3.48390 -3.48390 -3.48365 -3.48364 -3.48227 -3.48227 -3.48172 -3.48171 -3.48169 -3.48169 -0.54252 -0.51981 -0.49120 -0.46141 -0.43404 -0.34103 -0.33873 -0.32340 -0.32218 -0.31774 -0.30688 -0.30662 -0.29209 -0.27404 -0.26282 -0.25787 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0.26284 0.56659 0.82789 -0.38541 0.35695 -0.31773 0.44451 -0.06174 -0.38434 -0.35049 0.20943 -0.01323 -0.01815 -0.00220 -0.01208 -0.08092 -0.09732 -0.08263 0.10101 -0.01741 0.00422 0.05031 0.01215 -0.01731 -0.05390 -0.05308 0.05612 0.06900 0.05230 -0.01532 -0.01605 0.00843 0.01260 0.01072 -0.00425 -0.00024 -0.00005 -0.00004 -0.00003 0.00030 0.00000 -0.00086 -0.00041 -0.00050 0.00460 0.00023 0.00006 0.00121 0.00045 -0.00042 0.00052 -0.00048 0.00036 -0.00098 0.00013 -0.00013 0.00008 0.00005 -0.00017 0.00240 0.00051 0.01611 0.02950 -0.03678 -0.03961 0.03633 0.06232 -0.06999 -0.15738 -0.06684 0.14342 -0.14262 -0.08119 0.12758 0.09240 -0.04678 -0.01540 -0.06617 0.18733 -0.15534 -0.10628 0.12576 -0.07084 0.50620 -0.57940 0.53837 0.43309 0.08222 0.80752 -0.48682 -0.39141 -0.15150 0.40534 -0.24119 0.00903 -0.19108 0.10053 0.02452 0.05718 0.03956 0.04325 0.02839 0.05787 -0.17082 -0.04849 0.07175 0.03514 0.24545 -0.11890 -0.39142 0.39328 0.14869 -0.32019 0.32812 -0.42273 -1.04612 -1.30663 0.49690 -0.55502 0.40502 -0.66641 0.03500 0.54339 0.52754 -0.21365 -0.01546 -0.03731 0.00931 -0.03352 0.08131 0.08859 0.10065 -0.13785 0.00623 -0.01345 -0.11117 -0.03657 0.01706 0.08161 0.09189 -0.09864 -0.16567 -0.18047 0.10108 0.03285 -0.01506 -0.03105 -0.03674 0.02268 -0.00245 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74956 1.22055 0.89554 1.08618 0.76735 0.76703 1.97599 1.97681 1.97715 0.00812 0.00811 0.00790 0.47916 0.48090 0.48627 0.33902 0.37149 0.36036 0.74955 1.22056 0.89541 1.08630 0.76754 0.77607 1.97651 1.97676 1.97716 0.00809 0.00780 0.00780 0.48132 0.48648 0.48679 0.36095 0.35526 0.38190 0.74955 1.22056 0.89541 1.08629 0.76752 0.77615 1.97650 1.97677 1.97716 0.00809 0.00781 0.00779 0.48136 0.48640 0.48685 0.36078 0.35525 0.38214 0.74953 1.22061 0.89440 1.08806 0.79089 0.68151 1.97743 1.97719 1.97727 0.00805 0.00803 0.00787 0.48565 0.48497 0.48744 0.33589 0.33545 0.33241 0.74953 1.22061 0.89440 1.08806 0.79090 0.68147 1.97743 1.97721 1.97724 0.00805 0.00803 0.00787 0.48564 0.48506 0.48738 0.33578 0.33571 0.33215 0.48238 0.53700 0.48238 0.53698 0.48229 0.53686 0.48221 0.53940 0.48229 0.53687 0.48221 0.53942 0.48548 0.55308 0.48538 0.55231 0.48541 0.55452 0.48541 0.55451 0.48538 0.55230 0.48548 0.55310 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Si Si Si Si Si H H H H H H H H H H H H 0.042498 -0.002253 -0.002386 0.157348 0.157463 -0.019381 -0.019363 -0.019149 -0.021610 -0.019163 -0.021635 -0.038567 -0.037687 -0.039928 -0.039926 -0.037683 -0.038578 0.00000 -2.48678385e-04 -7.48429977e-03 -7.85446202e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -0.0190 -0.0002 0.0190 -76.9217 -77.4988 -77.7562 -0.0010 0.0237 0.0039 0.4705 -0.1066 -0.3639 -0.0010 0.0237 0.0039 0.0991 1.6657 -0.0642 0.0297 2.1122 0.0114 0.0346 0.5304 -0.0228 0.1448 -2089.1196 -754.2469 -488.7726 0.5551 -0.3257 0.4844 -0.9352 2.5949 -0.8308 -475.9125 -433.1995 -205.1552 -0.2331 1.2580 0.1916 0 -1453.7017906 5.966E-9 5.093E-6 0.3498238,-0.0792425,-0.2705813,-0.0007686,0.0176489,0.0029241 C01 [X(H12Si5)] -0.0002487 -0.0074843 -0.0000785 @ -0.000001468 0.000001317 -0.000001316 -0.000005345 -0.000000908 -0.000007074 0.000006347 0.000001789 -0.000000152 -0.000007090 -0.000002630 -0.000008314 0.000007299 -0.000004095 0.000013345 -0.000005441 0.000000364 0.000002164 0.000006072 0.000001537 -0.000006003 0.000003697 -0.000004669 -0.000000683 -0.000002402 0.000001926 -0.000008063 -0.000003596 -0.000000980 0.000000114 0.000003657 0.000006466 0.000008564 0.000003573 0.000002052 -0.000006019 0.000000053 -0.000001805 -0.000003894 0.000004004 0.000002068 -0.000008497 -0.000004847 -0.000002438 0.000012606 -0.000001194 0.000000642 0.000008098 -0.000003319 -0.000000638 0.000005124 140.4275 AuxInfo=1/0/N:4;5;1;2;3/CRV:2*1.3;3*1.2/rA:17Si2Si2Si2Si3Si3HHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000139840 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(H12Si5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.4275 0 1 AuxInfo=1/0/N:4;5;1;2;3/CRV:2*1.3;3*1.2/rA:17Si2Si2Si2Si3Si3HHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2196.inp" -scrdir="/scratch/" chk=000139840-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000005 0.074293 0.035538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.848955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.5198820951 114 228 114 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.4275 AuxInfo=1/0/N:4;5;1;2;3/CRV:2*1.3;3*1.2/rA:17Si2Si2Si2Si3Si3HHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.380149 0.000000 2.380111 3.909440 0.000000 3.913720 2.375943 4.587438 0.000000 3.913513 4.594242 2.375891 5.456218 0.000000 1.509189 3.223075 3.211999 5.216183 4.232799 0.000000 1.509207 3.211790 3.222700 4.237468 5.215908 2.442112 0.000000 3.225232 1.508898 5.215653 3.220206 5.969418 3.692332 3.668845 0.000000 3.205144 1.508891 4.213839 3.206818 4.053758 3.656129 4.412559 2.439416 0.000000 3.225432 5.215820 1.508883 5.960833 3.220211 3.672790 3.688732 6.376157 5.582751 0.000000 3.204612 4.208060 1.508909 4.039861 3.207015 4.412527 3.658528 5.575595 4.690865 2.439481 0.000000 4.199289 3.219620 5.030885 1.505692 6.415026 5.586726 3.967704 3.716382 4.421174 6.185599 4.324869 0.000000 5.226814 3.237022 5.967112 1.506175 6.480869 6.385805 5.603744 3.689057 3.701266 7.391745 5.429576 2.449492 0.000000 4.212844 3.212113 4.039285 1.506027 4.709727 5.576644 4.705261 4.425308 3.660298 5.423118 3.189494 2.444743 2.448220 0.000000 4.209907 4.043797 3.212042 4.713510 1.506017 4.694431 5.576669 5.428834 3.198378 4.425352 3.662203 5.923651 5.469609 3.987342 0.000000 5.226768 5.970643 3.237143 6.474470 1.506162 5.601638 6.385591 7.397325 5.440693 3.690968 3.700056 7.386228 7.469465 5.458855 2.448219 0.000000 4.201471 5.045683 3.219452 6.422059 1.505711 3.964846 5.586093 6.204140 4.347944 3.714452 4.421272 7.386739 7.400795 5.924802 2.444749 2.449458 0.000000 H12Si5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.4275 AuxInfo=1/0/N:4;5;1;2;3/CRV:2*1.3;3*1.2/rA:17Si2Si2Si2Si3Si3HHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; 1.7386144 0.6937837 0.6198974 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 11162 LenC2= 2490 LenP2D= 6797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.80D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1453.65712815759 -1453.67758076481 -0.020452607221 -1453.69369834065 -0.016117575841 -1453.70128495854 -0.007586617887 -1453.70148691229 -0.000201953755 -1453.70150154787 -0.000014635577 -1453.70179070330 -0.000289155431 -1453.70179075130 -0.000000048001 -1453.70179075233 -0.000000001034 -1453.70179076763 -0.000000015299 -1453.70179076767 -0.000000000043 -1453.70179076768 -0.000000000007 -1453.70179077 12 1.448913357109e+03 -4.403545465489e+03 1.028410435518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22482942. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22451606. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.54D-15 1.85D-09 XBig12= 2.23D+02 8.15D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.54D-15 1.85D-09 XBig12= 1.05D+01 8.44D-01. 51 vectors produced by pass 2 Test12= 5.54D-15 1.85D-09 XBig12= 1.22D-02 2.07D-02. 50 vectors produced by pass 3 Test12= 5.54D-15 1.85D-09 XBig12= 2.84D-06 2.61D-04. 18 vectors produced by pass 4 Test12= 5.54D-15 1.85D-09 XBig12= 1.04D-10 1.60D-06. 3 vectors produced by pass 5 Test12= 5.54D-15 1.85D-09 XBig12= 1.09D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 224 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.922 0.011 133.535 -0.783 -0.018 122.878 252.578 0.020 243.704 -3.079 -0.040 233.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT235.800S 2017-07-15T04:29:14.000+02:00 -65.44904 -65.44779 -65.44779 -65.44512 -65.44511 -5.07492 -5.07400 -5.07398 -5.07192 -5.07191 -3.48548 -3.48495 -3.48456 -3.48443 -3.48443 -3.48390 -3.48390 -3.48365 -3.48364 -3.48227 -3.48227 -3.48172 -3.48171 -3.48169 -3.48169 -0.54252 -0.51981 -0.49120 -0.46141 -0.43404 -0.34103 -0.33873 -0.32340 -0.32218 -0.31774 -0.30688 -0.30662 -0.29209 -0.27404 -0.26282 -0.25787 -0.02819 -0.02657 -0.00743 -0.00676 -0.00409 0.01145 0.01262 0.01758 0.05782 0.06401 0.06573 0.07572 0.08047 0.09975 0.10720 0.13328 0.24849 0.27887 0.28278 0.28483 0.29937 0.30560 0.30973 0.32172 0.32520 0.33016 0.34232 0.34343 0.36081 0.38321 0.41270 0.43833 0.47769 0.52885 0.56968 0.57328 0.90921 0.91399 0.93993 0.95166 0.95613 0.96383 0.96612 0.99197 1.01309 1.01772 1.02462 1.04689 4.55655 4.60896 4.66907 4.67079 4.78089 4.79857 4.82313 4.83485 4.86987 4.89724 4.91120 4.94214 4.94544 4.98028 5.06843 5.31324 5.43919 5.56134 5.61239 5.61406 142.60591 142.72457 142.86502 142.93266 142.95115 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Si Si Si Si Si H H H H H H H H H H H H 0.042496 -0.002252 -0.002385 0.157342 0.157470 -0.019380 -0.019364 -0.019150 -0.021609 -0.019162 -0.021636 -0.038565 -0.037687 -0.039927 -0.039927 -0.037684 -0.038580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Si Si Si Si Si 0.003751 -0.043011 -0.043182 0.041163 0.041279 0.00000 -2.39234547e-04 -7.48676530e-03 -2.75519766e-05 1.56922373e+02 1.09410419e-02 1.33535399e+02 -7.83319686e-01 -1.78537563e-02 1.22877659e+02 -0.0027 -0.0023 -0.0013 6.2561 8.6417 15.4747 19.0591 44.1188 66.6190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2757 43.6296 66.5674 84.8512 90.2505 104.8302 140.3850 298.6248 327.6165 346.7972 363.9378 384.0208 418.1637 445.3437 467.7125 474.1362 512.7529 520.0560 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