Gaussian 09 GINC-KIMIK2035 CBGUSER 000014937 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.25170000000003 0 1 AuxInfo=1/0/N:8,9,10,11,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:15SiSiSiOOOOOOOOHHHH/rB:;;s1s2;s1s3;s1s2;s1s3;s2;s2;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14164.inp" -scrdir="/scratch/" chk=000014937.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 000014937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 28 28 28 16 16 16 16 16 16 16 16 1 1 1 1 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 R17 R18 1 1 1 1 1 1 2 2 2 2 3 3 3 3 8 9 10 11 2 3 4 5 6 7 4 6 8 9 5 7 10 11 12 13 14 15 2.3217 2.3216 1.643 1.643 1.6431 1.6428 1.6671 1.6673 1.6576 1.6575 1.6672 1.6672 1.6575 1.6578 0.972 0.9719 0.972 0.9721 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 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 3 3 4 4 4 5 5 6 1 1 4 4 4 6 6 8 1 1 5 5 5 7 7 10 2 2 3 3 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 9 10 11 5 7 4 6 5 6 7 6 7 7 8 9 6 8 9 8 9 9 10 11 7 10 11 10 11 11 12 13 14 15 134.3213 133.8942 134.3304 133.8926 118.9899 91.777 118.9865 118.9678 91.7845 118.9648 123.3575 123.8053 90.0785 113.002 113.0123 112.9878 113.0268 112.8373 123.7688 123.4138 90.0761 113.0025 113.0234 113.0048 113.0258 112.8173 118.2996 118.2647 118.2995 118.2455 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 A31 A32 2 2 1 1 3 3 7 7 -1 -2 179.7866 estimate D2E/DX2|estimate D2E/DX2 180.3016 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 5 5 7 7 8 8 9 9 4 4 6 6 1 4 6 9 1 4 6 8 1 5 7 11 1 5 7 10 1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 9 8 9 10 11 10 11 10 11 10 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 -179.9738 0.0294 -0.0066 179.9967 90.0084 -89.8491 -90.1321 90.0104 0.0027 -179.9967 179.9969 -0.0025 0.0137 50.2492 -50.22 -179.9892 -119.5897 -169.8305 -69.3361 60.4133 -0.0316 -50.2724 50.2028 179.9679 119.5692 169.8207 69.3241 -60.4303 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 88 100 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 15 15 15 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= 3741 NPrTT= 18006 LenC2= 3293 LenP2D= 10239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.18D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00200 0.01672 0.01788 0.03575 0.03579 0.03899 0.03929 0.05004 0.07559 0.08854 0.13134 0.13812 0.15667 0.15978 0.16000 0.16006 0.16387 0.16446 0.18076 0.19899 0.22732 0.23855 0.27812 0.36521 0.37112 0.37717 0.38026 0.38422 0.39105 0.40269 0.41257 0.41517 0.41526 0.44341 0.52954 0.52974 0.52986 0.54529 RFO step: Lambda=-5.98635395D-07. 1 2 3 0.00249068 0.00000986 0.00000000 0.00000892 0.00000309 0.00000309 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A31 A32 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 4.85964 4.85971 3.32126 3.31537 3.31654 3.32268 3.36396 3.36836 3.18524 3.16119 3.36964 3.36271 3.18533 3.16131 1.85222 1.85149 1.85219 1.85147 2.39457 2.36105 2.36973 2.38545 2.12484 1.52716 2.08990 2.14641 1.52709 2.11705 2.25534 2.16694 1.50045 2.05405 1.98864 2.03600 2.01333 1.86089 2.25897 2.16370 1.50045 2.03849 2.00731 2.05340 1.99323 1.86051 2.20711 2.17492 2.20704 2.17473 3.12370 3.12995 3.13729 -0.00061 0.04042 -3.09749 1.59194 -1.53912 -1.53940 1.61273 0.04560 -3.09879 3.12781 -0.01659 0.06104 0.94077 -0.80551 -3.08374 -3.08294 2.35740 -2.22936 0.06163 0.02284 -0.84476 0.90267 -3.11632 -3.08656 -2.23643 2.35097 0.05277 -0.00003 -0.00004 -0.00005 0.00000 0.00002 -0.00005 -0.00006 -0.00005 -0.00002 0.00005 -0.00006 -0.00005 -0.00001 0.00007 -0.00004 0.00002 -0.00003 0.00002 -0.00010 0.00012 -0.00005 0.00008 -0.00004 -0.00002 0.00004 0.00000 -0.00002 0.00004 0.00006 0.00001 0.00000 0.00002 0.00005 -0.00002 0.00004 -0.00007 -0.00006 0.00012 0.00000 -0.00001 0.00007 -0.00001 0.00002 -0.00006 0.00016 -0.00005 0.00015 -0.00006 0.00011 -0.00010 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00008 -0.00003 0.00002 0.00008 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00054 -0.00058 -0.00009 -0.00014 -0.00046 -0.00046 -0.00075 0.00001 0.00048 0.00045 -0.00039 -0.00031 0.00046 0.00048 0.00006 0.00011 0.00007 0.00012 -0.00052 0.00047 -0.00044 0.00047 -0.00057 0.00000 0.00003 0.00005 0.00003 0.00046 0.00086 0.00052 0.00005 0.00031 0.00092 0.00069 -0.00019 -0.00138 0.00081 0.00039 0.00006 0.00006 0.00103 0.00097 -0.00055 -0.00120 0.00032 -0.00127 0.00026 -0.00123 0.00049 -0.00082 -0.00095 -0.00160 0.00023 -0.00043 0.00035 0.00058 0.00012 0.00034 0.00018 0.00074 0.00110 0.00166 -0.00840 -0.00810 -0.00879 -0.00783 0.00308 0.00252 0.00298 0.00255 0.00895 0.00885 0.00955 0.00846 -0.00045 0.00016 -0.00015 0.00001 0.00016 0.00015 0.00014 0.00017 0.00009 0.00002 -0.00004 0.00008 -0.00030 -0.00001 -0.00008 0.00009 -0.00027 -0.00001 -0.00010 0.00002 -0.00010 0.00002 -0.00067 0.00071 -0.00051 0.00060 -0.00052 -0.00006 0.00015 -0.00006 -0.00005 0.00058 0.00019 -0.00025 0.00000 0.00039 -0.00013 -0.00031 -0.00002 0.00006 -0.00024 0.00017 0.00000 0.00013 0.00020 -0.00022 -0.00021 0.00008 0.00061 -0.00028 0.00055 -0.00036 0.00070 -0.00085 0.00018 -0.00033 0.00100 0.00049 0.00033 0.00046 0.00024 0.00037 -0.00095 -0.00028 0.00026 0.00093 -0.00140 -0.00115 -0.00119 -0.00096 -0.00186 -0.00180 -0.00189 -0.00227 0.00163 0.00151 0.00146 0.00105 0.00262 0.00274 0.00275 0.00315 -0.00038 -0.00043 0.00005 0.00003 -0.00037 -0.00044 -0.00079 0.00009 0.00019 0.00044 -0.00047 -0.00022 0.00018 0.00047 -0.00003 0.00013 -0.00003 0.00013 -0.00119 0.00117 -0.00096 0.00107 -0.00109 -0.00006 0.00018 0.00000 -0.00002 0.00103 0.00105 0.00027 0.00005 0.00070 0.00079 0.00038 -0.00020 -0.00132 0.00057 0.00056 0.00006 0.00019 0.00124 0.00076 -0.00077 -0.00113 0.00093 -0.00155 0.00081 -0.00159 0.00119 -0.00168 -0.00077 -0.00194 0.00123 0.00007 0.00067 0.00102 0.00035 0.00071 -0.00076 0.00047 0.00136 0.00259 -0.00980 -0.00925 -0.00997 -0.00879 0.00122 0.00071 0.00110 0.00027 0.01058 0.01036 0.01100 0.00951 0.00217 0.00290 0.00260 0.00316 4.85927 4.85929 3.32132 3.31540 3.31616 3.32224 3.36316 3.36845 3.18543 3.16163 3.36916 3.36249 3.18552 3.16179 1.85218 1.85161 1.85216 1.85160 2.39337 2.36222 2.36878 2.38652 2.12375 1.52711 2.09008 2.14640 1.52707 2.11807 2.25639 2.16722 1.50050 2.05475 1.98943 2.03638 2.01312 1.85958 2.25954 2.16426 1.50050 2.03868 2.00855 2.05416 1.99246 1.85938 2.20804 2.17338 2.20784 2.17314 3.12489 3.12827 3.13652 -0.00255 0.04165 -3.09742 1.59261 -1.53809 -1.53904 1.61344 0.04484 -3.09833 3.12917 -0.01400 0.05124 0.93152 -0.81548 -3.09253 -3.08172 2.35811 -2.22827 0.06191 0.03342 -0.83440 0.91368 -3.10681 -3.08439 -2.23353 2.35358 0.05593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000053 0.008187 0.002494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.620936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 1 1 2 2 2 2 3 3 3 3 8 9 10 11 2 3 4 5 6 7 4 6 8 9 5 7 10 11 12 13 14 15 2.5716 2.5716 1.7575 1.7544 1.755 1.7583 1.7801 1.7825 1.6856 1.6728 1.7831 1.7795 1.6856 1.6729 0.9802 0.9798 0.9801 0.9798 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 4 4 4 5 5 6 1 1 4 4 4 6 6 8 1 1 5 5 5 7 7 10 2 2 3 3 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 9 10 11 5 7 4 6 5 6 7 6 7 7 8 9 6 8 9 8 9 9 10 11 7 10 11 10 11 11 12 13 14 15 137.1985 135.2783 135.7756 136.676 121.7445 87.5 119.7427 122.9802 87.4958 121.2979 129.2215 124.1568 85.9697 117.6883 113.9408 116.6543 115.3552 106.6214 129.4295 123.9711 85.9692 116.7971 115.0103 117.6512 114.2036 106.5992 126.458 124.614 126.4538 124.6028 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A31 2 1 3 7 -1 178.9749 -DE/DX|=|0.0001 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 5 5 7 7 8 8 9 9 4 4 6 6 1 4 6 9 1 4 6 8 1 5 7 11 1 5 7 1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 9 8 9 10 11 10 11 10 11 10 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 179.7535 -0.0352 2.3158 -177.4728 91.2116 -88.1849 -88.2009 92.4027 2.6129 -177.5479 179.2102 -0.9506 3.4973 53.902 -46.1525 -176.6853 -176.6396 135.0689 -127.7331 3.5313 1.3088 -48.401 51.7194 -178.552 -176.8469 -128.138 134.7009 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.25170000000003 AuxInfo=1/0/N:8,9,10,11,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:15SiSiSiOOOOOOOOHHHH/rB:;;s1s2;s1s3;s1s2;s1s3;s2;s2;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.321708 0.000000 2.321608 4.643300 0.000000 1.642980 1.667118 3.663353 0.000000 1.643034 3.663377 1.667226 2.831179 0.000000 1.643112 1.667250 3.657753 2.359369 2.830970 0.000000 1.642849 3.657634 1.667212 2.830970 2.359369 2.830767 0.000000 3.517143 1.657616 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0.00076 0.00009 -0.00015 -0.00015 0.00001 0.00097 0.00062 0.00049 -0.00129 0.00242 0.00090 0.00000 0.00008 0.00087 0.00013 0.00206 0.00001 0.00775 -0.00776 0.00194 -0.00111 0.01850 -0.00377 -0.00038 0.00210 -0.04269 -0.05319 -0.04182 0.08843 -0.02561 -0.01547 -0.00873 -0.02738 -0.02434 0.00124 0.00076 -0.00513 -0.00658 0.02502 0.00393 -0.00887 0.01727 -0.00455 0.02661 -0.00995 -0.00762 -0.01328 -0.01657 0.00402 0.24035 -0.37413 0.18423 0.30699 0.20563 -0.62203 0.65967 -0.12652 0.41485 0.49924 -0.69957 0.66751 0.18119 -0.13105 -0.62437 0.51764 -0.21143 0.02775 0.16720 0.18066 -0.11708 0.04071 0.10345 -0.12528 0.07057 -0.16369 0.31903 0.26977 -0.00387 0.02440 -0.17257 0.01732 0.16916 -0.05939 -0.13079 0.02426 -0.04131 -0.15204 -0.09281 -0.19733 0.00115 0.03819 0.63225 -0.21505 0.51101 1.15117 0.68786 -0.57192 1.10268 0.39267 0.76348 -0.10271 0.26728 0.19418 0.01824 0.36164 0.05325 0.11861 -0.04503 -0.10549 0.05567 0.08905 -0.11184 0.11857 0.02275 -0.03443 -0.06915 -0.01823 -0.08222 -0.06681 -0.09985 0.11489 0.02043 0.00838 -0.07246 -0.00857 0.01525 0.00742 0.02662 -0.00763 0.00795 -0.02070 0.00260 0.00336 -0.00025 0.00168 -0.01273 0.00003 -0.00001 -0.00001 0.00011 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00002 -0.00011 0.00039 -0.00006 0.00005 -0.00030 -0.00015 0.00007 -0.00011 0.00030 0.00000 -0.00026 -0.00001 0.00911 -0.01770 0.07582 0.07416 -0.09952 0.01840 0.00589 -0.00167 -0.09735 -0.11994 0.03988 -0.16218 -0.09566 0.01002 0.05158 -0.05364 -0.02379 0.02973 0.02511 -0.06704 0.00380 0.05079 -0.02298 -0.02518 0.00818 -0.01206 0.01220 -0.01883 -0.00366 -0.00942 0.01046 -0.01554 0.04677 -0.06309 0.03187 -0.11252 0.03343 0.11985 -0.00889 -0.05264 -0.01328 0.11276 -0.01455 0.00574 -0.02777 0.04787 0.03387 0.06709 -0.04395 0.01475 0.00210 -0.00168 0.01826 -0.00615 -0.01203 0.01691 -0.00260 0.05479 -0.04732 -0.01424 0.08236 -0.08571 -0.03256 0.17899 0.06353 -0.23457 0.00705 0.04315 -0.12590 -0.19407 0.20704 -0.06152 0.12151 -0.14093 0.04847 -0.69479 0.09283 -0.39541 0.06426 -0.08426 -0.06964 0.25494 0.00289 0.19738 -0.01543 -0.81074 -0.35366 0.42530 -0.09530 0.12435 -0.27582 -0.23552 0.21928 -0.17881 0.02516 -0.05368 0.01949 0.01122 0.01651 -0.02753 0.02467 -0.00627 0.01376 -0.02843 -0.02506 0.01719 -0.00269 0.02662 -0.00230 -0.00476 0.00809 -0.01041 0.00084 -0.00226 -0.00288 -0.00044 -0.00371 -0.00545 -0.00022 0.00001 0.00001 0.00002 0.00071 0.00001 -0.00007 0.00006 -0.00010 -0.00014 0.00002 0.00016 0.00043 0.00034 0.00021 -0.00051 -0.00212 -0.00076 0.00007 0.00058 0.00245 -0.00009 -0.00095 0.00006 -0.00198 0.00149 0.01220 0.01241 -0.00795 0.00222 -0.00484 -0.00253 -0.04543 -0.05485 0.02177 -0.08001 -0.04855 0.00379 0.00860 -0.04157 -0.02606 0.01989 -0.00525 -0.00054 -0.00752 0.02727 -0.01073 -0.00920 0.02589 -0.00712 0.00723 -0.01855 -0.01043 -0.01211 0.00399 -0.01530 0.22214 -0.37360 0.00703 -0.43152 0.42713 0.66260 -0.15824 -0.55833 0.20678 0.89193 0.17252 0.27754 -0.23976 0.33730 0.78504 0.40043 -0.29027 0.21915 -0.04053 0.06575 -0.24282 0.10760 0.15195 0.16000 -0.03403 0.22382 -0.24755 -0.19914 0.09453 -0.14560 0.02201 0.07228 -0.08507 -0.15852 -0.01651 -0.10809 -0.03141 -0.12723 0.35710 0.06213 0.05483 0.20453 0.04442 1.44934 -0.64836 0.56847 -0.05633 -0.83475 -0.35217 0.47824 -0.19380 0.63839 0.05785 0.71484 0.43988 -0.27105 0.10266 0.08332 0.05482 0.17252 -0.23687 0.09202 -0.07104 0.07707 0.09728 0.00159 0.05292 -0.10034 0.02788 -0.02474 0.02680 -0.09138 -0.07336 -0.01642 -0.01786 -0.02833 -0.02865 0.00201 0.01679 -0.00768 -0.00335 -0.00706 0.00360 0.00335 -0.00004 0.00103 -0.00469 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74951 1.22060 0.89507 1.08507 0.83687 -0.00540 1.98132 1.97598 1.97598 0.00291 0.00996 0.00996 0.54066 0.43814 0.43814 0.02172 0.15877 0.15870 0.74946 1.22068 0.89459 1.08611 0.81933 0.04064 1.97745 1.97525 1.97596 0.00803 0.01062 0.01047 0.46177 0.42545 0.42552 0.19179 0.15563 0.15888 0.74946 1.22068 0.89459 1.08611 0.81924 0.04144 1.97744 1.97597 1.97526 0.00804 0.01046 0.01062 0.46161 0.42562 0.42559 0.19238 0.15866 0.15582 1.13224 0.85959 0.91670 0.99202 1.07704 1.21404 1.20165 0.37372 0.52184 0.49117 1.13224 0.85957 0.91796 0.99342 1.07677 1.19945 1.21425 0.37089 0.48620 0.51993 1.13224 0.85958 0.91640 0.99039 1.08078 1.21545 1.19680 0.37061 0.52026 0.49151 1.13223 0.85960 0.91520 0.98892 1.08113 1.19893 1.21512 0.37336 0.49665 0.52233 1.13216 0.85978 0.92163 0.93411 1.19258 1.12281 1.19088 0.49018 0.39494 0.47554 1.13218 0.85977 0.92512 0.93467 1.17550 1.17849 1.14931 0.40978 0.51807 0.42898 1.13216 0.85978 0.92163 0.93389 1.19336 1.19023 1.12291 0.49038 0.47472 0.39520 1.13218 0.85977 0.92527 0.93513 1.17698 1.14758 1.17808 0.41118 0.42742 0.51787 0.47467 0.11878 0.47303 0.11791 0.47440 0.11812 0.47337 0.11874 -0.0139 -2.4052 1.4949 2.8319 -77.7940 -83.4864 -83.5225 1.3862 -9.2450 0.0474 3.8069 -1.8854 -1.9215 1.3862 -9.2450 0.0474 0.6474 -13.8958 8.5650 -17.8648 -32.8033 -28.8754 17.3269 5.7928 11.5091 -18.6899 -2536.5684 -319.5011 -319.8900 171.2579 -120.4123 -16.4112 2.4654 -47.2855 -2.4242 -445.4182 -444.7920 -97.9477 1.3333 18.0376 -26.3636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.25170000000003 AuxInfo=1/0/N:8,9,10,11,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:15SiSiSiOOOOOOOOHHHH/rB:;;s1s2;s1s3;s1s2;s1s3;s2;s2;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.571613 0.000000 2.571650 5.143015 0.000000 1.757537 1.780129 4.022459 0.000000 1.754419 4.038779 1.783135 3.067822 0.000000 1.755036 1.782460 4.032407 2.428990 3.083879 0.000000 1.758287 4.016255 1.779469 3.040838 2.428991 3.062328 0.000000 3.864713 1.685556 6.335302 2.966210 5.521923 2.951928 4.887496 0.000000 3.773885 1.672830 6.247749 2.895513 4.801926 2.920491 5.433980 2.693058 0.000000 3.867938 6.344165 1.685606 4.902632 2.954816 5.520590 2.965102 7.500170 7.399056 0.000000 3.770910 6.238801 1.672895 5.435019 2.915554 4.786739 2.899311 7.380772 7.311318 2.692761 0.000000 4.076655 2.401097 6.363543 3.349905 5.815150 3.290831 4.756766 0.980152 3.641041 7.501285 7.357795 0.000000 4.700774 2.370724 7.205869 3.723919 5.780354 3.713569 6.313062 2.830452 0.979766 8.356652 8.250326 3.807944 0.000000 4.081203 6.377840 2.401090 4.775319 3.305314 5.818200 3.337367 7.502893 7.386224 0.980137 3.641225 7.524627 8.321682 0.000000 4.698393 7.198260 2.370665 6.316059 3.710846 5.765519 3.725678 8.338210 8.253077 2.829577 0.979755 8.292458 9.200094 3.808105 0.000000 2.2521430 0.3450602 0.3441263 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= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3741 NPrTT= 18006 LenC2= 3215 LenP2D= 9962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.62D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 133 133 133 133 133 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1471.13069752891 -1471.19407928471 -0.063381755809 -1471.75388330526 -0.559804020549 -1471.75947663424 -0.005593328973 -1471.77066930640 -0.011192672167 -1471.77080426037 -0.000134953969 -1471.77092066870 -0.000116408324 -1471.77092161230 -0.000000943603 -1471.77058102072 0.000340591581 -1471.77058180576 -0.000000785040 -1471.77058173959 0.000000066172 -1471.77058187954 -0.000000139957 -1471.77058188172 -0.000000002179 -1471.77058188217 -0.000000000448 -1471.77058188221 -0.000000000038 -1471.77058188222 -0.000000000015 -1471.77058188 16 1.468426992489e+03 -5.616271628036e+03 1.613939127483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 939524096 MDV= 887896540 LenX= 887896540 LenY= 887875935 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.47778363e-03 -9.46260673e-01 5.88134782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 8 8 8 8 8 8 8 8 1 1 1 1 0.000189077 0.001589136 -0.007936209 0.094580178 0.006933770 0.000710895 -0.094693181 0.003465813 -0.008373646 0.005062707 0.040582677 0.051977269 -0.006502903 0.049877258 -0.039146765 0.000527548 -0.042238286 -0.051726985 0.000825435 -0.053908419 0.043813624 0.013806490 -0.004244271 0.002213921 0.005252428 0.003570386 0.000846412 -0.013858765 0.001247761 0.004396233 -0.005091497 0.000003340 -0.003323195 0.002158398 -0.011180834 0.008322582 0.010756224 0.004044335 -0.008601805 -0.002232253 0.008658306 0.011008843 -0.010779884 -0.008400971 -0.004181174 0.094693181 0.028731144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1471.84708207861 -1471.84719804522 -0.000115966604 -1471.84719322439 0.000004820832 -1471.84720063272 -0.000007408337 -1471.84720058255 0.000000050172 -1471.84720073368 -0.000000151131 -1471.84720073663 -0.000000002945 -1471.84720073668 -0.000000000048 -1471.84720073669 -0.000000000013 -1471.84720073670 -0.000000000011 -1471.84720074 10 1.466305004817e+03 -5.484130342105e+03 1.549904170302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 939524096 MDV= 887896540 LenX= 887896540 LenY= 887875935 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 V V V V V V V V V V V V V V -65.600440 -65.600428 -65.592704 -18.805363 -18.805250 -18.798456 -18.798408 -18.791021 -18.790958 -18.790796 -18.790788 -5.214031 -5.214008 -5.207887 -3.625533 -3.625518 -3.624616 -3.624606 -3.624339 -3.624328 -3.619946 -3.617992 -3.617969 -0.984451 -0.975266 -0.957075 -0.945549 -0.944978 -0.944218 -0.889444 -0.889380 -0.578028 -0.568622 -0.515911 -0.514922 -0.491938 -0.428340 -0.427340 -0.423418 -0.406167 -0.393702 -0.352675 -0.350280 -0.330804 -0.329249 -0.325489 -0.322024 -0.309009 -0.307339 -0.305121 -0.304603 -0.285098 -0.277523 -0.277341 -0.273061 -0.091202 -0.045894 -0.006504 -0.004724 -0.000095 0.020164 0.020469 0.057530 0.064200 0.076416 0.077175 0.088899 0.097670 0.115999 0.116160 0.128082 0.253389 0.306471 0.326792 0.327909 0.335771 0.336511 0.339163 0.374269 0.389877 0.402548 0.404840 0.423985 0.495608 0.534207 0.601209 0.615323 0.626336 0.629174 0.640196 0.641581 0.647448 0.659247 0.693850 0.714727 0.736842 0.751079 0.761919 0.807631 0.830446 0.833150 0.833888 0.838349 0.853887 0.854675 0.919499 0.932452 0.947103 0.952560 1.017261 1.074919 1.297365 1.297963 1.366669 1.367006 1.386587 1.508950 1.617248 1.665853 4.726124 4.726631 4.758401 4.760223 4.839170 4.839502 4.934958 4.978874 5.105329 5.364269 5.480263 5.493257 41.368714 41.369974 41.388378 41.392004 41.392692 41.411452 41.493445 41.498013 142.681905 142.812898 142.818456 92.157283 92.157304 92.156593 29.118727 29.118727 29.118563 29.118563 29.119172 29.119163 29.119279 29.119279 13.068013 13.068117 13.065737 12.097553 12.097645 12.103574 12.103603 12.112776 12.112747 12.088050 12.109108 12.109142 2.472619 2.584785 2.684564 2.763769 2.792660 2.741787 2.963412 2.963804 2.058231 2.092892 2.025592 2.026714 2.266053 2.027655 1.995254 2.293037 2.429423 2.287126 2.045312 2.091635 2.222934 2.224661 2.318278 2.327161 2.206150 2.296317 2.290951 2.261809 2.344153 2.522168 2.525203 2.447675 2.535268 2.565431 2.361829 2.170841 2.535259 1.695593 1.695766 2.205099 2.629011 2.165173 2.204139 1.812715 1.638107 1.919827 1.925650 1.641463 2.377844 2.626184 2.182641 2.171440 2.341169 2.329352 2.262127 2.577276 2.388502 2.161239 2.198988 2.713087 2.817738 2.811452 2.513441 2.491181 2.557682 2.825615 2.768373 2.554034 2.716346 2.604157 2.359738 2.891604 3.232870 2.964436 2.942890 3.248373 3.222807 3.084428 3.226501 2.809329 3.263086 3.043381 2.753560 2.754473 2.781410 2.832071 2.748808 2.891464 4.969697 4.985283 4.770783 4.753463 4.658516 4.718346 5.412833 5.300809 9.571343 9.571891 9.588038 9.590315 9.652265 9.650336 9.777626 10.052832 9.836601 22.106837 22.045967 21.817753 105.858652 105.858621 105.858988 105.855158 105.853505 105.856799 105.847798 105.850168 369.710705 369.856918 369.857892 1.466305004817D+03 PT1150.400S 2017-04-19T21:29:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Si Si Si O O O O O O O O H H H H 1.506050 1.412350 1.411003 -0.780002 -0.770690 -0.774016 -0.783463 -0.714623 -0.711865 -0.714258 -0.711464 0.406548 0.409061 0.407485 0.407883 0.00000 -18.79846 -18.79841 -18.79102 -18.79096 -18.79080 -18.79079 -5.21403 -5.21401 -5.20789 -3.62553 -3.62552 -3.62462 -3.62461 -3.62434 -3.62433 -3.61995 -3.61799 -3.61797 -0.98445 -0.97527 -0.95708 -0.94555 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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 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.60044 -65.60043 -65.59270 -18.80536 -18.80525 -18.79846 -18.79841 -18.79102 -18.79096 -18.79080 -18.79079 -5.21403 -5.21401 -5.20789 -3.62553 -3.62552 -3.62462 -3.62461 -3.62434 -3.62433 -3.61995 -3.61799 -3.61797 -0.98445 -0.97527 -0.95708 -0.94555 -0.94498 -0.94422 -0.88944 -0.88938 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0.00105 0.21360 0.15541 -0.05576 0.79838 1.08236 0.39049 1.09680 0.38485 0.53581 0.88571 -0.03163 0.02802 -0.02791 -0.09815 0.29396 0.10909 -0.03911 -0.04378 0.06100 0.03477 0.08479 -0.03738 -0.11802 -0.10688 0.00140 -0.00667 -0.01667 -0.01961 -0.04467 0.02309 -0.11288 0.13131 -0.09261 0.00353 0.03077 0.00139 0.01727 -0.01420 -0.02078 -0.02224 -0.00796 -0.02383 0.00570 -0.00565 0.00014 0.00417 -0.00348 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74954 1.22059 0.89590 1.08548 0.83590 0.08397 1.97653 1.97186 1.97190 0.00724 0.01192 0.01189 0.46997 0.38794 0.38859 0.04920 0.16603 0.16623 0.74946 1.22071 0.89471 1.08739 0.80636 0.08539 1.97532 1.97313 1.97279 0.00953 0.01192 0.01204 0.43517 0.39378 0.39029 0.14334 0.16095 0.16833 0.74946 1.22071 0.89471 1.08739 0.80634 0.08558 1.97538 1.97286 1.97300 0.00950 0.01200 0.01198 0.43563 0.39138 0.39222 0.14330 0.16494 0.16466 1.13246 0.85946 0.93007 1.00233 1.01305 1.19735 1.18472 0.41049 0.54552 0.53534 1.13246 0.85945 0.93097 1.00310 1.01124 1.18463 1.19726 0.40927 0.53264 0.54330 1.13246 0.85945 0.93091 1.00298 1.01166 1.19127 1.19037 0.40983 0.54070 0.53496 1.13246 0.85946 0.93002 1.00219 1.01411 1.19073 1.19039 0.41118 0.53792 0.54262 1.13217 0.85985 0.91927 0.92968 1.19175 1.12481 1.17936 0.52086 0.41715 0.47789 1.13215 0.85986 0.92045 0.93185 1.04810 1.21882 1.23425 0.30786 0.53987 0.54739 1.13217 0.85985 0.91932 0.92964 1.19331 1.15793 1.14459 0.52261 0.45467 0.43852 1.13215 0.85986 0.92045 0.93185 1.04182 1.23021 1.22913 0.30060 0.54916 0.54530 0.46536 0.12384 0.46488 0.12105 0.46540 0.12390 0.46489 0.12108 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Si Si Si O O O O O O O O H H H H 1.549325 1.509394 1.508952 -0.810777 -0.804325 -0.804589 -0.811074 -0.752775 -0.740597 -0.752594 -0.740527 0.410795 0.414073 0.410695 0.414024 0.00000 2.92875097e-02 -7.37719675e-02 9.51448986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0744 -0.1875 2.4183 2.4267 -57.1502 -85.7210 -86.0793 -4.9729 -1.5467 0.0436 19.1666 -9.4041 -9.7625 -4.9729 -1.5467 0.0436 -1.1224 15.5593 18.6333 4.4584 2.4990 -16.6706 -1.2442 9.3762 18.4585 -25.1627 -2462.3731 -333.3370 -329.1764 153.0373 36.9172 -65.5100 -4.2459 35.3776 6.0134 -524.3604 -527.0542 -100.5960 -6.2425 21.3136 -49.5653 0 -1471.8472007 3.218E-9 9.472E-5 14.249918,-6.9917457,-7.2581723,-3.6972228,-1.149967,0.0323895 C01 [X(H4O8Si3)] 0.0292875 -0.073772 0.951449 @ -0.000011732 -0.000352438 0.000176096 -0.000154061 0.000132408 0.000066444 0.000153347 0.000134388 -0.000151499 -0.000012034 -0.000005679 -0.000095677 -0.000012864 0.000022719 0.000056262 0.000088765 0.000049097 -0.000000614 -0.000053351 0.000086258 -0.000052051 -0.000106042 -0.000084957 -0.000094010 0.000041925 0.000051920 -0.000011839 0.000139749 -0.000047337 0.000089577 -0.000065641 -0.000077857 0.000007791 0.000089482 0.000057997 0.000049001 0.000016245 -0.000038256 -0.000007939 -0.000089058 0.000039923 -0.000050365 -0.000024729 0.000031814 0.000018822 212.25170000000003 AuxInfo=1/0/N:8,9,10,11,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:15SiSiSiOOOOOOOOHHHH/rB:;;s1s2;s1s3;s1s2;s1s3;s2;s2;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000014937 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(H4O8Si3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.25170000000003 0 1 AuxInfo=1/0/N:8,9,10,11,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:15SiSiSiOOOOOOOOHHHH/rB:;;s1s2;s1s3;s1s2;s1s3;s2;s2;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4683.inp" -scrdir="/scratch/" chk=000014937-Freq.chk nprocshared=4 mem=7GB #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 000014937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 28 28 28 16 16 16 16 16 16 16 16 1 1 1 1 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000291 0.000092 0.020555 0.009610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.408595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.0739546773 142 316 142 55 55 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.25170000000003 AuxInfo=1/0/N:8,9,10,11,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:15SiSiSiOOOOOOOOHHHH/rB:;;s1s2;s1s3;s1s2;s1s3;s2;s2;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.571613 0.000000 2.571650 5.143015 0.000000 1.757536 1.780129 4.022459 0.000000 1.754419 4.038779 1.783135 3.067822 0.000000 1.755036 1.782460 4.032408 2.428990 3.083879 0.000000 1.758287 4.016255 1.779470 3.040838 2.428992 3.062329 0.000000 3.864712 1.685556 6.335301 2.966209 5.521923 2.951928 4.887495 0.000000 3.773885 1.672830 6.247749 2.895514 4.801926 2.920491 5.433981 2.693059 0.000000 3.867939 6.344166 1.685606 4.902632 2.954817 5.520591 2.965103 7.500170 7.399056 0.000000 3.770911 6.238801 1.672895 5.435019 2.915554 4.786739 2.899311 7.380772 7.311318 2.692761 0.000000 4.076655 2.401096 6.363544 3.349905 5.815151 3.290831 4.756765 0.980152 3.641041 7.501286 7.357795 0.000000 4.700773 2.370724 7.205869 3.723918 5.780353 3.713568 6.313062 2.830453 0.979765 8.356652 8.250326 3.807945 0.000000 4.081203 6.377840 2.401090 4.775319 3.305314 5.818200 3.337368 7.502893 7.386224 0.980137 3.641225 7.524628 8.321681 0.000000 4.698393 7.198260 2.370665 6.316059 3.710846 5.765519 3.725677 8.338209 8.253077 2.829577 0.979755 8.292458 9.200094 3.808105 0.000000 H4O8Si3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.25170000000003 AuxInfo=1/0/N:8,9,10,11,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:15SiSiSiOOOOOOOOHHHH/rB:;;s1s2;s1s3;s1s2;s1s3;s2;s2;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 2.2521429 0.3450602 0.3441263 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= 3741 NPrTT= 18006 LenC2= 3215 LenP2D= 9962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.62D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 133 133 133 133 133 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1471.22078905842 -1471.44824760616 -0.227458547741 -1471.83934274704 -0.391095140881 -1471.83702668972 0.002316057321 -1471.84570989016 -0.008683200431 -1471.84741885865 -0.001708968494 -1471.84750772312 -0.000088864471 -1471.84751462541 -0.000006902294 -1471.84720444143 0.000310183987 -1471.84720452946 -0.000000088034 -1471.84720492109 -0.000000391629 -1471.84720500688 -0.000000085790 -1471.84720500896 -0.000000002085 -1471.84720500962 -0.000000000657 -1471.84720500963 -0.000000000012 -1471.84720500963 -0.000000000001 -1471.84720501 16 1.466305008091e+03 -5.484130350829e+03 1.549904183051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089817. IVT= 81004 IEndB= 81004 NGot= 939524096 MDV= 887896312 LenX= 887896312 LenY= 887875707 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= 10153 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53013653. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.97D-15 2.08D-09 XBig12= 1.17D+02 3.82D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.97D-15 2.08D-09 XBig12= 2.54D+01 1.64D+00. 45 vectors produced by pass 2 Test12= 9.97D-15 2.08D-09 XBig12= 8.34D-02 7.52D-02. 45 vectors produced by pass 3 Test12= 9.97D-15 2.08D-09 XBig12= 1.07D-04 2.12D-03. 42 vectors produced by pass 4 Test12= 9.97D-15 2.08D-09 XBig12= 3.05D-08 2.13D-05. 12 vectors produced by pass 5 Test12= 9.97D-15 2.08D-09 XBig12= 3.11D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 9.97D-15 2.08D-09 XBig12= 1.33D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 236 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.566 -0.499 64.327 -0.001 -0.008 63.189 167.650 -1.854 114.829 -0.130 -0.004 112.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT360.400S 2017-04-19T21:31:41.000+02:00 -65.60044 -65.60042 -65.59271 -18.80536 -18.80525 -18.79846 -18.79841 -18.79102 -18.79096 -18.79079 -18.79079 -5.21403 -5.21400 -5.20789 -3.62553 -3.62551 -3.62462 -3.62460 -3.62434 -3.62432 -3.61995 -3.61799 -3.61797 -0.98445 -0.97527 -0.95708 -0.94555 -0.94498 -0.94422 -0.88944 -0.88938 -0.57803 -0.56862 -0.51591 -0.51492 -0.49194 -0.42834 -0.42734 -0.42342 -0.40617 -0.39370 -0.35268 -0.35028 -0.33080 -0.32925 -0.32549 -0.32202 -0.30901 -0.30734 -0.30512 -0.30460 -0.28510 -0.27752 -0.27734 -0.27306 -0.09121 -0.04590 -0.00650 -0.00473 -0.00010 0.02016 0.02046 0.05753 0.06420 0.07642 0.07718 0.08889 0.09766 0.11600 0.11615 0.12807 0.25339 0.30646 0.32680 0.32791 0.33579 0.33652 0.33915 0.37426 0.38987 0.40254 0.40483 0.42400 0.49561 0.53421 0.60121 0.61532 0.62633 0.62918 0.64020 0.64158 0.64745 0.65925 0.69384 0.71473 0.73684 0.75108 0.76192 0.80763 0.83045 0.83316 0.83390 0.83836 0.85389 0.85468 0.91950 0.93245 0.94711 0.95256 1.01725 1.07490 1.29737 1.29797 1.36667 1.36700 1.38658 1.50894 1.61724 1.66584 4.72615 4.72665 4.75841 4.76024 4.83919 4.83954 4.93497 4.97888 5.10533 5.36427 5.48027 5.49326 41.36871 41.36997 41.38838 41.39200 41.39269 41.41145 41.49345 41.49801 142.68191 142.81290 142.81846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Si Si Si O O O O O O O O H H H H 1.549312 1.509277 1.508930 -0.810757 -0.804324 -0.804555 -0.811045 -0.752751 -0.740560 -0.752576 -0.740539 0.410796 0.414071 0.410696 0.414026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Si Si Si O O O O O O O O 1.549312 1.509277 1.508930 -0.810757 -0.804324 -0.804555 -0.811045 -0.341955 -0.326489 -0.341880 -0.326513 0.00000 4.97113209e-03 2.23236630e-02 9.54462142e-01 1.21565806e+02 -4.98536188e-01 6.43271599e+01 -9.05216679e-04 -7.98240917e-03 6.31885656e+01 -1.1930 -0.0008 -0.0006 0.0009 0.3549 12.6366 59.2520 59.8230 66.3644 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 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 59.2476 59.8201 66.3628 109.9428 165.1464 192.6129 200.7695 203.2681 252.8855 278.0841 278.9652 282.6547 283.7176 332.6076 336.5377 347.1413 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