Gaussian 09 GINC-KIMIK2132 CBGUSER 000087495 EM64L-G09RevD.01 15-Jun-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 132.1485 0 1 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/rA:25SiOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s2;s3s7;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8332.inp" -scrdir="/scratch/" chk=000087495.chk nprocshared=8 mem=31GB #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 000087495 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 28 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 1 1 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 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 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 19 20 21 22 23 24 25 1.678 1.8843 1.8812 1.881 1.4201 1.4224 1.4208 1.0939 1.0939 1.0939 1.0939 1.094 1.0938 1.094 1.094 1.0939 1.5166 1.0978 1.0978 1.0966 1.0968 1.0932 1.0943 1.0944 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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 4 4 5 1 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 2 8 8 19 3 3 3 7 7 21 3 3 3 23 23 24 1 1 1 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 6 5 6 6 7 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 109.7946 111.2122 111.194 107.9836 107.9856 108.5579 119.6513 111.493 110.4649 110.5867 110.4695 108.4243 108.3928 108.4303 110.5191 110.5544 110.7383 108.3404 108.3649 108.2401 110.5565 110.5168 110.74 108.3469 108.2319 108.365 109.042 110.7797 110.8428 109.2637 109.2679 107.6124 109.0405 110.0691 110.2004 109.9682 109.8778 107.6736 108.3658 110.5279 110.5244 108.6064 108.5942 110.1581 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|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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 4 5 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 9 9 9 8 8 8 2 2 2 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 19 20 7 21 22 23 24 25 3 21 22 3 21 22 3 21 22 179.9962 60.5458 -60.5623 59.9543 179.9892 -59.9654 -178.6379 -58.6029 61.4425 -61.4326 58.6024 178.6478 57.1162 177.0605 -62.9783 -63.4082 56.5361 176.4973 179.7571 -60.2987 59.6625 -177.0556 -57.1033 62.9909 -56.541 63.4113 -176.4945 60.2925 -179.7552 -59.661 -179.9953 -59.7127 59.6775 179.0385 -60.2508 58.3579 179.8367 60.9358 -61.2793 179.125 58.3524 -59.9969 57.9137 -62.8589 178.7918 -59.5837 179.6437 61.2944 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|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-06 126 150 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 25 25 25 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= 4095 NPrTT= 19542 LenC2= 3824 LenP2D= 12568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.28D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00544 0.00748 0.00976 0.01018 0.01371 0.01416 0.01426 0.02361 0.03217 0.05359 0.05565 0.05569 0.05900 0.05905 0.05916 0.05970 0.05997 0.06031 0.06157 0.06466 0.07335 0.10356 0.10571 0.10950 0.11473 0.13522 0.13531 0.13683 0.15456 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16018 0.16068 0.16349 0.16385 0.16525 0.17115 0.20506 0.20598 0.20654 0.21492 0.22455 0.23688 0.26434 0.31192 0.33925 0.33958 0.34046 0.34133 0.34286 0.34316 0.34338 0.34358 0.34360 0.34367 0.34368 0.34371 0.34379 0.34424 0.34603 0.35077 0.36432 0.41489 0.42359 0.44531 RFO step: Lambda=-1.29882230D-07. 1 2 3 0.00148334 0.00000135 0.00000000 0.00000143 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.31719 3.58519 3.60928 3.60887 2.75933 2.77216 2.75814 2.08716 2.08874 2.08710 2.08825 2.09053 2.08941 2.09055 2.08822 2.08946 2.89017 2.09784 2.09789 2.10006 2.10006 2.08174 2.10041 2.10040 1.79893 1.91248 1.91303 1.95534 1.95551 1.92439 2.16792 1.95770 1.92863 1.94555 1.92801 1.88902 1.88177 1.88899 1.93196 1.93438 1.94826 1.88385 1.88508 1.87790 1.93390 1.93185 1.94899 1.88382 1.87773 1.88513 1.86372 1.94418 1.94462 1.91038 1.91087 1.88983 1.86259 1.93666 1.93669 1.91744 1.91800 1.89256 1.85736 1.94730 1.94731 1.90783 1.90787 1.89549 3.13749 1.05310 -1.06085 1.04116 -3.14064 -1.03972 3.09564 -1.08617 1.01475 -1.01405 1.08733 -3.09493 0.97753 3.06726 -1.12292 -1.00791 1.08182 -3.10837 3.08460 -1.10886 0.98414 -3.06471 -0.97540 1.12553 -1.07884 1.01047 3.11140 1.11174 -3.08214 -0.98121 3.13906 -1.05916 1.05325 3.14095 -1.05366 1.05169 3.14086 1.06117 -1.06258 3.13771 1.03675 -1.04418 1.03101 -1.06994 3.13231 -1.03798 -3.13894 1.06332 0.00009 0.00000 0.00004 0.00003 0.00003 -0.00008 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00005 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00009 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00014 0.00005 0.00022 0.00021 0.00006 -0.00032 -0.00021 0.00009 -0.00006 0.00009 0.00008 0.00005 0.00009 0.00005 0.00008 0.00010 0.00004 0.00010 0.00011 0.00014 0.00014 0.00005 0.00012 0.00012 0.00024 -0.00019 -0.00017 0.00014 0.00015 -0.00016 -0.00043 0.00040 -0.00010 0.00011 -0.00013 0.00016 -0.00021 0.00016 0.00010 0.00012 -0.00009 0.00004 -0.00016 -0.00001 0.00011 0.00010 -0.00006 0.00003 -0.00001 -0.00017 0.00019 0.00016 0.00017 -0.00020 -0.00019 -0.00014 0.00001 0.00024 0.00023 -0.00013 -0.00012 -0.00023 0.00003 0.00016 0.00016 -0.00009 -0.00010 -0.00017 -0.00034 -0.00054 -0.00011 -0.00018 0.00003 0.00022 -0.00019 0.00002 0.00021 -0.00019 0.00002 0.00020 0.00077 0.00095 0.00097 0.00050 0.00069 0.00070 0.00033 0.00052 0.00053 -0.00075 -0.00058 -0.00077 -0.00047 -0.00029 -0.00049 -0.00031 -0.00013 -0.00032 0.00002 -0.00001 0.00004 0.00029 0.00027 0.00029 -0.00013 -0.00013 -0.00014 0.00003 -0.00019 0.00025 -0.00016 -0.00038 0.00006 0.00024 0.00002 0.00046 0.00030 -0.00003 0.00001 -0.00001 -0.00002 -0.00017 -0.00009 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00016 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00014 0.00012 -0.00016 -0.00018 0.00016 0.00008 -0.00009 0.00006 -0.00004 0.00003 -0.00004 0.00008 0.00010 -0.00020 0.00001 0.00003 -0.00002 0.00009 0.00006 -0.00017 0.00001 -0.00001 0.00003 -0.00004 -0.00014 -0.00013 0.00014 0.00015 0.00004 -0.00008 0.00001 0.00000 0.00008 0.00009 -0.00009 0.00010 -0.00002 -0.00001 0.00002 0.00002 -0.00010 -0.00061 -0.00073 -0.00048 0.00011 0.00005 -0.00002 0.00010 0.00004 -0.00003 0.00009 0.00003 -0.00004 0.00116 0.00129 0.00120 0.00112 0.00125 0.00116 0.00099 0.00112 0.00103 -0.00090 -0.00079 -0.00082 -0.00085 -0.00075 -0.00078 -0.00070 -0.00060 -0.00063 0.00012 0.00018 0.00004 0.00034 0.00039 0.00028 -0.00012 -0.00020 -0.00005 0.00003 0.00003 0.00004 0.00015 0.00015 0.00015 -0.00007 -0.00007 -0.00007 0.00016 0.00003 0.00024 0.00020 0.00004 -0.00049 -0.00030 0.00007 -0.00005 0.00007 0.00007 0.00002 0.00008 0.00003 0.00007 0.00008 0.00019 0.00010 0.00010 0.00016 0.00015 0.00006 0.00013 0.00013 0.00024 -0.00025 -0.00020 0.00028 0.00027 -0.00032 -0.00060 0.00056 -0.00001 0.00001 -0.00007 0.00012 -0.00018 0.00012 0.00018 0.00022 -0.00029 0.00005 -0.00013 -0.00002 0.00020 0.00016 -0.00024 0.00004 -0.00003 -0.00014 0.00015 0.00002 0.00004 -0.00005 -0.00005 -0.00010 -0.00007 0.00024 0.00024 -0.00005 -0.00003 -0.00032 0.00013 0.00013 0.00015 -0.00007 -0.00008 -0.00026 -0.00094 -0.00128 -0.00060 -0.00007 0.00009 0.00020 -0.00009 0.00006 0.00018 -0.00010 0.00005 0.00017 0.00193 0.00225 0.00217 0.00162 0.00194 0.00187 0.00132 0.00164 0.00156 -0.00165 -0.00137 -0.00159 -0.00132 -0.00104 -0.00127 -0.00101 -0.00073 -0.00095 0.00014 0.00017 0.00008 0.00063 0.00066 0.00058 -0.00025 -0.00032 -0.00019 0.00006 -0.00016 0.00029 -0.00001 -0.00023 0.00021 0.00017 -0.00005 0.00039 3.31735 3.58522 3.60951 3.60908 2.75937 2.77168 2.75783 2.08723 2.08870 2.08717 2.08831 2.09055 2.08949 2.09058 2.08828 2.08954 2.89036 2.09793 2.09799 2.10022 2.10021 2.08180 2.10055 2.10053 1.79917 1.91223 1.91283 1.95562 1.95578 1.92407 2.16732 1.95826 1.92862 1.94556 1.92795 1.88914 1.88160 1.88911 1.93214 1.93460 1.94797 1.88390 1.88495 1.87787 1.93410 1.93201 1.94875 1.88386 1.87770 1.88499 1.86386 1.94419 1.94465 1.91033 1.91082 1.88973 1.86251 1.93690 1.93692 1.91739 1.91797 1.89224 1.85749 1.94743 1.94746 1.90775 1.90779 1.89523 3.13654 1.05182 -1.06145 1.04110 -3.14056 -1.03952 3.09555 -1.08610 1.01493 -1.01415 1.08738 -3.09476 0.97946 3.06951 -1.12076 -1.00629 1.08377 -3.10650 3.08591 -1.10722 0.98570 -3.06636 -0.97676 1.12394 -1.08016 1.00943 3.11013 1.11073 -3.08286 -0.98216 3.13920 -1.05899 1.05333 3.14158 -1.05300 1.05226 3.14061 1.06085 -1.06276 3.13777 1.03660 -1.04389 1.03100 -1.07017 3.13252 -1.03782 -3.13899 1.06371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000021 0.006422 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.743535e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 19 20 21 22 23 24 25 1.7554 1.8972 1.9099 1.9097 1.4602 1.467 1.4595 1.1045 1.1053 1.1044 1.1051 1.1063 1.1057 1.1063 1.105 1.1057 1.5294 1.1101 1.1102 1.1113 1.1113 1.1016 1.1115 1.1115 -DE/DX = 0.0001|-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 = 0.0|-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 = 0.0 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 4 4 5 1 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 2 8 8 19 3 3 3 7 7 21 3 3 3 23 23 24 1 1 1 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 6 5 6 6 7 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 103.071 109.5768 109.6084 112.0328 112.0425 110.2597 124.2127 112.1679 110.5025 111.4718 110.4671 108.2328 107.8176 108.2311 110.6931 110.8317 111.6271 107.9367 108.007 107.5955 110.8042 110.6867 111.669 107.935 107.5859 108.0097 106.783 111.393 111.4184 109.4568 109.4845 108.2794 106.7184 110.9624 110.964 109.8613 109.8931 108.436 106.4188 111.5719 111.5725 109.3104 109.3127 108.6037 -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 = 0.0|-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 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 5 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 9 9 9 8 8 8 2 2 2 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 8 8 8 8 8 8 8 8 7 7 7 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 19 20 7 21 22 23 24 25 3 21 22 3 21 22 3 21 179.7648 60.3381 -60.7824 59.6543 -179.9457 -59.5718 177.3672 -62.2328 58.1411 -58.1005 62.2995 -177.3266 56.0084 175.7412 -64.3388 -57.749 61.9838 -178.0962 176.7344 -63.5328 56.3873 -175.5948 -55.8862 64.4881 -61.8129 57.8956 178.2699 63.6981 -176.5934 -56.219 179.8548 -60.6854 60.347 179.9633 -60.3701 60.2571 179.9582 60.8007 -60.8812 179.7774 59.4016 -59.8271 59.0728 -61.303 179.4683 -59.4721 -179.8478 -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|-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 0 0 0 0 0 0 0 0 0 0 132.1485 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/rA:25SiOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s2;s3s7;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 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0.52083 0.27288 0.52037 0.28003 0.52042 0.28168 0.51807 0.24779 0.51967 0.27797 0.51960 0.27796 0.0427 0.1908 0.0400 0.1996 -56.1479 -67.1859 -64.6979 -5.1861 -0.0500 0.0123 6.5294 -4.5087 -2.0207 -5.1861 -0.0500 0.0123 -82.5134 -0.4191 -0.4059 -18.4789 12.0692 0.1263 -20.2448 6.3775 0.1633 0.0735 -2372.1293 -362.0459 -344.8155 -39.2837 0.1518 12.4922 -0.1082 -0.6902 0.0416 -518.3253 -505.1792 -117.8881 -0.0046 0.6127 12.7067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1485 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/rA:25SiOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s2;s3s7;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755381 0.000000 5.240729 3.672559 0.000000 1.897203 2.861311 6.518530 0.000000 1.909947 2.996003 5.816341 3.156888 0.000000 1.909734 2.996405 5.822174 3.156891 3.133857 0.000000 2.845316 1.460173 2.404558 4.285918 3.590353 3.595073 0.000000 4.104563 2.400180 1.466966 5.165243 4.933300 4.933500 1.529410 0.000000 6.502369 4.826050 1.459543 7.577091 7.143119 7.145881 3.737945 2.428584 0.000000 2.507405 3.065057 6.560710 1.104476 4.106975 3.357499 4.482027 5.167712 7.513402 0.000000 2.521169 3.844851 7.517215 1.105316 3.406728 3.407354 5.210596 6.205169 8.628681 1.790394 0.000000 2.506899 3.063783 6.556638 1.104446 3.357172 4.106573 4.478820 5.166466 7.510760 1.784986 1.790350 0.000000 2.522032 3.199435 5.861094 3.360686 1.105052 4.092479 3.820893 4.941428 7.077385 4.359585 3.699326 3.187307 0.000000 2.524779 3.946655 6.891393 3.397692 1.106261 3.378878 4.629618 6.004229 8.234299 4.407783 3.279271 3.690836 1.788272 0.000000 2.535161 3.280585 5.446388 4.115620 1.105666 3.331727 3.410442 4.819948 6.833559 4.967460 4.420620 4.364042 1.788588 1.784886 0.000000 2.524217 3.946636 6.897032 3.395890 3.379834 1.106272 4.633836 6.004459 8.237092 3.688519 3.277999 4.406138 4.395307 3.253571 3.667456 0.000000 2.521739 3.198904 5.868044 3.361783 4.092384 1.105037 3.826036 4.939851 7.079634 3.188808 3.701889 4.359939 4.954557 4.395112 4.337153 1.788249 0.000000 2.535552 3.282949 5.455228 4.116020 3.331004 1.105695 3.417773 4.822771 6.839166 4.365405 4.420780 4.967467 4.337409 3.664224 3.151220 1.784808 1.788630 0.000000 3.137009 2.132377 2.635494 4.714452 3.235653 4.020858 1.110127 2.168540 4.007882 5.131259 5.548608 4.803611 3.357100 4.307016 2.825803 4.947050 4.501426 3.705189 0.000000 3.134961 2.132714 2.639269 4.716920 4.009121 3.239266 1.110157 2.168919 4.010383 4.811884 5.550532 5.130581 4.490308 4.935674 3.687959 4.309870 3.365294 2.829085 1.799424 0.000000 4.333585 2.642272 2.133878 5.145268 4.982741 5.517716 2.174620 1.111303 2.711163 5.225743 6.207877 4.908905 4.745585 6.067398 4.992850 6.530123 5.602155 5.532141 2.514160 3.092162 0.000000 4.335561 2.646297 2.133899 5.152676 5.519646 4.978273 2.175030 1.111304 2.710302 4.917563 6.214516 5.235272 5.608739 6.531952 5.528666 6.063268 4.738693 4.987863 3.092157 2.512553 1.803084 0.000000 7.300699 5.698308 2.062218 8.512508 7.808428 7.814694 4.466731 3.352057 1.101609 8.487392 9.537472 8.482967 7.778072 8.888855 7.367293 8.895149 7.785722 7.376579 4.586119 4.590153 3.697573 3.697380 0.000000 6.730766 5.027182 2.135085 7.649866 7.256297 7.636226 4.107967 2.721881 1.111489 7.637333 8.718901 7.422196 7.020680 8.361610 7.028331 8.705881 7.629245 7.424724 4.264011 4.630584 2.530002 3.106126 1.805202 0.000000 6.731842 5.029449 2.135087 7.655164 7.634871 7.254996 4.107936 2.722520 1.111483 7.430144 8.723798 7.642751 7.631058 8.704374 7.418187 8.360351 7.018590 7.027195 4.628268 4.264330 3.108492 2.529761 1.805223 1.805281 0.000000 2.6669675 0.4781869 0.4722921 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= 128 128 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 19542 LenC2= 3815 LenP2D= 12442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.27D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -677.181406293060 -677.289025059242 -0.107618766182 -677.505654250726 -0.216629191484 -677.512238615383 -0.006584364658 -677.517280414149 -0.005041798766 -677.517373118611 -0.000092704461 -677.517382281042 -0.000009162431 -677.517383027628 -0.000000746586 -677.517381732380 0.000001295247 -677.517381965365 -0.000000232985 -677.517381965174 0.000000000191 -677.517381978067 -0.000000012893 -677.517381979265 -0.000000001198 -677.517381979341 -0.000000000076 -677.517381979342 0.000000000000 -677.517381979 15 6.752993032264e+02 -2.723913871472e+03 8.069832853240e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451970. IVT= 71120 IEndB= 71120 NGot= 4160749568 MDV= 4124421579 LenX= 4124421579 LenY= 4124404238 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67876169e-02 7.50665639e-02 1.57197388e-02 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 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046850701 -0.005343761 0.000029395 -0.013963218 0.026022727 -0.000380649 0.002894813 -0.029195209 0.000150429 -0.008774956 0.002917367 -0.000035509 -0.005504522 -0.000831028 -0.001518641 -0.005531075 -0.000758318 0.001584504 -0.016560550 -0.010297614 -0.000007011 0.010358954 0.009385157 -0.000102787 -0.012011874 -0.001537768 0.000038722 0.000370811 0.005614254 0.005010772 0.005923156 -0.003147038 0.000048538 0.000384928 0.005425472 -0.005221176 -0.000904858 0.002433204 -0.007135958 0.006493199 -0.002251792 0.000013339 -0.003197752 -0.007573586 -0.002502638 0.006490369 -0.002238251 0.000067070 -0.000877837 0.002673526 0.006978332 -0.003160963 -0.007463308 0.002857018 -0.001822912 -0.005843875 -0.006891301 -0.001656609 -0.005590287 0.007087462 0.002405145 0.007238069 -0.008584223 0.002034531 0.007279361 0.008458065 -0.003169431 -0.005134285 -0.000050524 -0.003582639 0.009184775 -0.007555839 -0.003487411 0.009032208 0.007662607 0.046850701 0.009032729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -677.528727443189 -677.528733027366 -0.000005584177 -677.528732624889 0.000000402477 -677.528733202475 -0.000000577586 -677.528733204415 -0.000000001940 -677.528733204770 -0.000000000355 -677.528733204781 -0.000000000011 -677.528733204789 -0.000000000008 -677.528733205 8 6.745676855197e+02 -2.699313994038e+03 7.952779395172e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451970. IVT= 71120 IEndB= 71120 NGot= 4160749568 MDV= 4124421579 LenX= 4124421579 LenY= 4124404238 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= 8515 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 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 V V -65.462229 -18.755428 -18.735439 -9.935457 -9.931048 -9.931003 -9.872251 -9.872247 -9.869461 -5.081107 -3.493879 -3.490388 -3.490369 -0.924533 -0.887958 -0.673777 -0.642783 -0.613015 -0.612277 -0.594691 -0.534103 -0.454055 -0.424920 -0.410769 -0.395653 -0.379982 -0.378878 -0.363612 -0.361785 -0.349316 -0.348258 -0.341483 -0.337555 -0.329103 -0.321254 -0.273686 -0.273284 -0.259356 -0.232818 -0.207175 -0.196102 0.026738 0.056369 0.068181 0.078449 0.079987 0.099112 0.113506 0.123323 0.130136 0.130527 0.146690 0.150318 0.171173 0.173269 0.174246 0.179175 0.186643 0.187131 0.188563 0.196002 0.200414 0.207981 0.230634 0.235556 0.244791 0.246896 0.263210 0.264706 0.275866 0.288071 0.295971 0.303226 0.314597 0.330948 0.336688 0.344059 0.354093 0.363559 0.396964 0.422288 0.452017 0.471442 0.485295 0.511724 0.521371 0.574281 0.702772 0.772675 0.838302 0.839897 0.847702 0.869478 0.869703 0.902891 0.903846 0.935139 0.949809 0.986571 0.989325 1.032037 1.039646 1.056484 1.065145 1.069334 1.090607 1.112751 1.126863 1.146608 1.155550 1.156520 1.170663 1.196656 1.223541 1.304300 1.628864 1.719184 4.970391 4.982465 5.035066 5.576140 22.487302 22.532374 22.591274 22.598082 22.610039 22.616658 41.517229 41.527849 142.919973 92.155826 29.118791 29.119423 15.959615 15.958950 15.958831 15.955888 15.955902 15.955779 13.059800 12.094033 12.097559 12.099119 2.480440 2.574197 1.626635 1.354555 1.316223 1.324101 1.698214 1.531976 1.635974 1.003207 1.624888 1.291574 1.087189 1.183528 0.969730 0.934088 1.056911 0.966322 1.278105 0.996529 1.499812 1.191314 1.326645 1.465549 2.077845 2.083201 2.011532 2.204043 1.847819 1.157767 1.516011 1.293010 1.154757 1.295619 1.370534 1.277152 0.776262 1.426132 1.238751 1.552608 1.148529 1.231944 1.258991 1.064816 1.378140 1.332271 1.418054 1.096812 1.164322 1.371818 1.268288 1.681377 1.472770 1.048754 1.604944 1.554353 1.696454 1.307536 1.635978 1.599534 1.202404 2.153950 1.129783 1.766342 2.051443 1.339929 1.140251 1.347162 1.916107 2.540207 2.698491 2.436367 2.485431 2.206606 2.358590 2.629244 2.833053 2.798658 2.784075 3.044407 2.770929 2.904725 2.982177 2.909742 2.999412 2.944592 2.573058 2.668040 2.615337 2.704701 2.557595 2.574307 2.562795 2.606932 2.591101 2.856982 2.681417 2.576249 2.636859 2.574746 2.718449 3.126799 5.051259 5.009321 9.660065 9.667573 9.802065 22.074728 57.397531 57.398711 57.398451 57.392489 57.392901 57.380738 105.849930 105.847345 369.825891 6.745676855197D+02 PT572.900S 2017-06-15T14:22:59.000+02:00 Mulliken charges: 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 Si O O C C C C C C H H H H H H H H H H H H H H H H 1.414972 -0.591120 -0.260865 -1.039679 -1.055761 -1.055782 -0.265260 -0.275761 -0.504848 0.245593 0.235438 0.245642 0.248121 0.242467 0.238507 0.242489 0.247987 0.238413 0.206721 0.206289 0.199598 0.197904 0.234142 0.202360 0.202432 0.00000 -9.93100 -9.87225 -9.87225 -9.86946 -5.08111 -3.49388 -3.49039 -3.49037 -0.92453 -0.88796 -0.67378 -0.64278 -0.61302 -0.61228 -0.59469 -0.53410 -0.45406 -0.42492 -0.41077 -0.39565 -0.37998 -0.37888 -0.36361 -0.36179 -0.34932 -0.34826 -0.34148 -0.33755 -0.32910 -0.32125 -0.27369 -0.27328 -0.25936 -0.23282 -0.20718 -0.19610 0.02674 0.05637 0.06818 0.07845 0.07999 0.09911 0.11351 0.12332 0.13014 0.13053 0.14669 0.15032 0.17117 0.17327 0.17425 0.17918 0.18664 0.18713 0.18856 0.19600 0.20041 0.20798 0.23063 0.23556 0.24479 0.24690 0.26321 0.26471 0.27587 0.28807 0.29597 0.30323 0.31460 0.33095 0.33669 0.34406 0.35409 0.36356 0.39696 0.42229 0.45202 0.47144 0.48529 0.51172 0.52137 0.57428 0.70277 0.77268 0.83830 0.83990 0.84770 0.86948 0.86970 0.90289 0.90385 0.93514 0.94981 0.98657 0.98933 1.03204 1.03965 1.05648 1.06515 1.06933 1.09061 1.11275 1.12686 1.14661 1.15555 1.15652 1.17066 1.19666 1.22354 1.30430 1.62886 1.71918 4.97039 4.98246 5.03507 5.57614 22.48730 22.53237 22.59127 22.59808 22.61004 22.61666 41.51723 41.52785 142.91997 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 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0.31245 -0.07160 0.08977 -0.24056 -0.01638 0.06771 0.20383 -0.01370 0.01623 -0.01542 0.02405 -0.07936 -0.16596 0.00940 0.00165 -0.00149 0.04919 0.02336 0.02060 0.00442 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74955 1.22056 0.89627 1.08534 0.82084 0.23632 1.96928 1.97634 1.97654 0.01369 0.00961 0.00961 0.35325 0.45568 0.45614 0.08176 0.12941 0.15694 1.13226 0.85968 0.91770 0.95815 1.00349 1.14363 1.29686 0.30385 0.45394 0.53100 1.13239 0.85941 0.94482 0.90681 0.93192 1.11487 1.36253 0.15297 0.39233 0.48732 1.17415 0.81447 0.70446 0.82742 0.91565 0.93045 0.91515 0.24045 0.26888 0.24338 1.17416 0.81445 0.70213 0.83498 0.90445 0.91997 0.93090 0.24008 0.25158 0.27269 1.17416 0.81445 0.70215 0.83489 0.90447 0.91894 0.93197 0.23998 0.24979 0.27433 1.17441 0.81420 0.74551 0.60204 0.76159 0.85423 0.96513 0.03045 0.11680 0.18442 1.17444 0.81415 0.74973 0.59631 0.76566 0.85053 0.96129 0.01468 0.11182 0.22258 1.17438 0.81436 0.74897 0.65642 0.76981 0.90575 0.95181 0.09370 0.18124 0.19669 0.50188 0.24894 0.50249 0.26916 0.50190 0.24891 0.50199 0.25106 0.50185 0.26095 0.50266 0.25783 0.50184 0.26101 0.50200 0.25104 0.50264 0.25794 0.51487 0.28299 0.51490 0.28326 0.51346 0.28677 0.51351 0.28692 0.51423 0.25439 0.51247 0.28625 0.51247 0.28624 Mulliken charges: 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 Si O O C C C C C C H H H H H H H H H H H H H H H H 1.402879 -0.600557 -0.285367 -1.034470 -1.045392 -1.045130 -0.248790 -0.261206 -0.493146 0.249174 0.228348 0.249199 0.246941 0.237199 0.239515 0.237148 0.246970 0.239423 0.202141 0.201842 0.199768 0.199571 0.231385 0.201273 0.201284 0.00000 2.09469928e-01 8.69114468e-02 2.31639122e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5324 0.2209 0.0059 0.5765 -55.4730 -66.1150 -64.5851 -5.6283 0.0556 0.0223 6.5847 -4.0573 -2.5274 -5.6283 0.0556 0.0223 -80.4210 3.4160 -0.7753 -19.8096 16.3415 -0.2921 -20.4800 7.0582 0.0444 -0.0113 -2439.7577 -394.1870 -357.4492 -14.6066 0.4732 40.4316 0.1802 -0.5436 0.2508 -535.0971 -524.4318 -124.6651 0.2827 0.3696 20.4573 0 -677.5287332 5.209E-9 3.426E-5 4.8955853,-3.0164977,-1.8790876,-4.184476,0.0413258,0.0165469 C01 [X(C6H16O2Si1)] 0.2094699 0.0869114 0.0023164 @ 0.000104141 0.000032331 -0.000011443 -0.000073211 0.000030572 0.000035770 0.000033163 0.000118061 0.000011952 -0.000032139 0.000004865 -0.000009372 0.000004951 -0.000012062 -0.000006313 0.000010666 0.000005552 0.000008324 0.000012266 -0.000037448 -0.000024125 -0.000113959 -0.000097688 -0.000002722 0.000050752 -0.000112412 -0.000002270 0.000003715 0.000018374 -0.000002050 0.000007453 -0.000025148 -0.000005635 0.000001037 0.000013553 -0.000011594 0.000009466 -0.000003380 -0.000019764 0.000009402 -0.000026019 0.000008939 -0.000025325 -0.000008766 -0.000000227 0.000013873 -0.000013876 -0.000003428 0.000007550 0.000006853 0.000019110 -0.000018777 -0.000004792 0.000007366 0.000001915 -0.000013042 -0.000011948 0.000002818 -0.000008734 0.000017855 0.000008883 0.000033576 -0.000016700 0.000010509 0.000034894 0.000013846 -0.000015679 -0.000005190 0.000003363 -0.000006438 0.000033573 -0.000015088 -0.000007030 0.000036351 0.000016154 132.1485 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/rA:25SiOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s2;s3s7;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000087495 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H16O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1485 0 1 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/rA:25SiOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s2;s3s7;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28472.inp" -scrdir="/scratch/" chk=000087495-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 000087495 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 28 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 1 1 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 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| 0.000134 0.000041 0.022211 0.006084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.204299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 551.9396571937 130 292 130 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1485 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/rA:25SiOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s2;s3s7;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755381 0.000000 5.240729 3.672558 0.000000 1.897203 2.861311 6.518530 0.000000 1.909948 2.996003 5.816341 3.156888 0.000000 1.909733 2.996406 5.822174 3.156891 3.133857 0.000000 2.845316 1.460173 2.404558 4.285917 3.590353 3.595073 0.000000 4.104562 2.400181 1.466966 5.165243 4.933300 4.933500 1.529410 0.000000 6.502369 4.826050 1.459543 7.577091 7.143118 7.145881 3.737945 2.428583 0.000000 2.507404 3.065057 6.560710 1.104475 4.106975 3.357499 4.482026 5.167712 7.513401 0.000000 2.521170 3.844851 7.517215 1.105316 3.406728 3.407354 5.210595 6.205169 8.628680 1.790393 0.000000 2.506900 3.063783 6.556638 1.104446 3.357172 4.106572 4.478819 5.166466 7.510760 1.784987 1.790350 0.000000 2.522032 3.199435 5.861093 3.360686 1.105051 4.092478 3.820892 4.941427 7.077384 4.359584 3.699326 3.187307 0.000000 2.524780 3.946656 6.891392 3.397693 1.106261 3.378879 4.629618 6.004229 8.234298 4.407782 3.279271 3.690836 1.788272 0.000000 2.535161 3.280585 5.446388 4.115619 1.105666 3.331728 3.410442 4.819948 6.833559 4.967459 4.420620 4.364041 1.788587 1.784886 0.000000 2.524216 3.946637 6.897032 3.395889 3.379834 1.106272 4.633836 6.004460 8.237092 3.688518 3.277998 4.406137 4.395307 3.253572 3.667457 0.000000 2.521739 3.198904 5.868044 3.361783 4.092384 1.105036 3.826036 4.939851 7.079634 3.188807 3.701889 4.359938 4.954556 4.395112 4.337153 1.788249 0.000000 2.535551 3.282949 5.455228 4.116020 3.331005 1.105696 3.417773 4.822771 6.839166 4.365405 4.420780 4.967467 4.337409 3.664225 3.151221 1.784809 1.788630 0.000000 3.137009 2.132378 2.635493 4.714451 3.235653 4.020859 1.110128 2.168540 4.007882 5.131259 5.548608 4.803611 3.357100 4.307016 2.825803 4.947051 4.501426 3.705189 0.000000 3.134960 2.132714 2.639269 4.716919 4.009121 3.239266 1.110157 2.168919 4.010383 4.811884 5.550531 5.130580 4.490307 4.935674 3.687959 4.309870 3.365293 2.829084 1.799424 0.000000 4.333585 2.642271 2.133878 5.145267 4.982741 5.517716 2.174620 1.111303 2.711163 5.225743 6.207877 4.908904 4.745585 6.067398 4.992850 6.530122 5.602155 5.532141 2.514160 3.092162 0.000000 4.335560 2.646297 2.133899 5.152676 5.519647 4.978273 2.175029 1.111304 2.710301 4.917563 6.214516 5.235272 5.608738 6.531952 5.528666 6.063268 4.738693 4.987863 3.092157 2.512552 1.803084 0.000000 7.300698 5.698308 2.062219 8.512508 7.808428 7.814695 4.466731 3.352057 1.101609 8.487392 9.537472 8.482967 7.778071 8.888854 7.367293 8.895149 7.785722 7.376579 4.586119 4.590154 3.697574 3.697379 0.000000 6.730765 5.027182 2.135085 7.649865 7.256296 7.636225 4.107967 2.721881 1.111489 7.637332 8.718900 7.422195 7.020680 8.361609 7.028331 8.705880 7.629244 7.424724 4.264011 4.630584 2.530001 3.106125 1.805202 0.000000 6.731841 5.029449 2.135087 7.655163 7.634871 7.254996 4.107936 2.722520 1.111483 7.430145 8.723798 7.642751 7.631057 8.704374 7.418187 8.360351 7.018590 7.027195 4.628268 4.264330 3.108492 2.529761 1.805222 1.805281 0.000000 C6H16O2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1485 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/rA:25SiOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s2;s3s7;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.6669674 0.4781870 0.4722922 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= 4095 NPrTT= 19542 LenC2= 3815 LenP2D= 12442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.27D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -677.209941030085 -677.302454719606 -0.092513689521 -677.509014180716 -0.206559461110 -677.521168422950 -0.012154242233 -677.528657589050 -0.007489166100 -677.528784164438 -0.000126575388 -677.528796967528 -0.000012803090 -677.528797985485 -0.000001017957 -677.528735926048 0.000062059438 -677.528736018087 -0.000000092039 -677.528736022526 -0.000000004440 -677.528736043044 -0.000000020517 -677.528736044905 -0.000000001862 -677.528736044961 -0.000000000055 -677.528736044970 -0.000000000010 -677.528736045 15 6.745677059010e+02 -2.699314137745e+03 7.952780386050e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388177. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.68D-15 1.28D-09 XBig12= 8.71D+01 2.90D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.68D-15 1.28D-09 XBig12= 1.10D+01 6.80D-01. 75 vectors produced by pass 2 Test12= 4.68D-15 1.28D-09 XBig12= 2.67D-02 3.15D-02. 75 vectors produced by pass 3 Test12= 4.68D-15 1.28D-09 XBig12= 4.25D-06 2.58D-04. 30 vectors produced by pass 4 Test12= 4.68D-15 1.28D-09 XBig12= 3.62D-10 2.31D-06. 3 vectors produced by pass 5 Test12= 4.68D-15 1.28D-09 XBig12= 3.00D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 333 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.742 1.665 88.540 0.001 0.004 87.447 150.314 2.525 140.658 0.011 0.003 133.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641.500S 2017-06-15T14:26:03.000+02:00 -65.46223 -18.75543 -18.73543 -9.93545 -9.93105 -9.93100 -9.87225 -9.87224 -9.86947 -5.08110 -3.49388 -3.49039 -3.49037 -0.92453 -0.88795 -0.67378 -0.64278 -0.61301 -0.61228 -0.59469 -0.53410 -0.45405 -0.42492 -0.41077 -0.39565 -0.37998 -0.37888 -0.36361 -0.36179 -0.34932 -0.34826 -0.34148 -0.33756 -0.32910 -0.32125 -0.27369 -0.27329 -0.25935 -0.23281 -0.20717 -0.19610 0.02674 0.05636 0.06819 0.07845 0.07999 0.09911 0.11351 0.12333 0.13014 0.13053 0.14669 0.15032 0.17117 0.17327 0.17424 0.17918 0.18664 0.18713 0.18856 0.19600 0.20042 0.20798 0.23065 0.23556 0.24479 0.24690 0.26321 0.26471 0.27587 0.28808 0.29597 0.30322 0.31461 0.33095 0.33669 0.34406 0.35409 0.36355 0.39696 0.42230 0.45203 0.47145 0.48530 0.51173 0.52138 0.57428 0.70277 0.77267 0.83830 0.83989 0.84771 0.86948 0.86971 0.90289 0.90385 0.93514 0.94981 0.98658 0.98933 1.03204 1.03965 1.05649 1.06514 1.06933 1.09061 1.11275 1.12686 1.14661 1.15555 1.15652 1.17066 1.19665 1.22354 1.30431 1.62887 1.71919 4.97039 4.98247 5.03507 5.57614 22.48730 22.53238 22.59127 22.59808 22.61004 22.61666 41.51723 41.52785 142.91998 1-A. Mulliken charges: 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 Si O O C C C C C C H H H H H H H H H H H H H H H H 1.402790 -0.600584 -0.285362 -1.034483 -1.045343 -1.045117 -0.248699 -0.261219 -0.493157 0.249186 0.228369 0.249211 0.246929 0.237187 0.239511 0.237152 0.246970 0.239430 0.202120 0.201816 0.199768 0.199574 0.231386 0.201277 0.201289 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Si O O C C C C C C 1.402790 -0.600584 -0.285362 -0.307718 -0.321716 -0.321564 0.155237 0.138123 0.140795 0.00000 2.06654225e-01 9.35709415e-02 3.55444335e-03 1.14742139e+02 1.66456140e+00 8.85401034e+01 5.92991563e-04 4.06503770e-03 8.74469172e+01 -26.7312 -10.0295 -0.0016 0.0014 0.0022 6.7209 27.8279 35.9302 65.4415 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 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