Gaussian 09 GINC-KIMIK2132 CBGUSER 000073720 EM64L-G09RevD.01 6-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 152.1812 0 1 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SiOCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9677.inp" -scrdir="/scratch/" chk=000073720.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 000073720 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 R25 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 3 4 5 6 12 13 14 15 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.6687 1.8874 1.88 1.88 1.3691 1.0938 1.0939 1.0939 1.094 1.093 1.0941 1.0941 1.0932 1.094 1.3909 1.3908 1.3948 1.0835 1.3948 1.0864 1.3949 1.0861 1.3949 1.0861 1.0861 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 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 2 2 2 3 3 4 1 1 1 1 12 12 13 1 1 1 15 15 16 1 1 1 18 18 19 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 5 4 5 5 6 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 109.5459 111.4817 111.5052 107.6021 107.5895 108.9627 134.6095 110.4091 110.5334 110.4009 108.487 108.4589 108.4857 110.4161 111.477 110.3791 108.2655 108.1975 107.9997 110.3837 111.4709 110.4144 108.0029 108.1978 108.2654 119.7224 119.712 120.5656 119.7242 123.1297 117.1462 119.7154 120.5342 119.7504 119.9963 120.0458 119.9579 120.0014 120.0002 119.9984 119.9971 120.0043 119.9985 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 D49 D50 D51 D52 D53 D54 D55 D56 3 4 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 2 2 8 8 2 2 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 8 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 -179.9938 -61.0096 61.023 59.956 179.9984 -59.9661 -61.3977 58.6448 178.6803 -178.6695 -58.627 61.4085 -55.3934 64.993 -174.9805 64.7426 -174.871 -54.8446 -178.8826 -58.4961 61.5303 175.0063 -64.9641 55.417 54.8644 174.894 -64.7249 -61.5185 58.511 178.8922 -0.0114 -179.9544 -179.9476 0.0357 -0.0052 179.9781 179.9523 -0.0418 0.0099 -179.9843 0.0002 179.9975 -179.9841 0.0132 -0.0096 -179.9982 179.9846 -0.0039 0.0 -179.9912 -179.9973 0.0115 0.0047 179.9959 179.9933 -0.0156 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|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-06 134 150 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= 4851 NPrTT= 23708 LenC2= 4586 LenP2D= 15303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.73D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00934 0.01029 0.01032 0.02101 0.02156 0.02156 0.02157 0.02157 0.02168 0.02180 0.02185 0.02186 0.02205 0.02800 0.03430 0.05677 0.05881 0.05901 0.05911 0.06064 0.06065 0.06421 0.07611 0.13452 0.15412 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16092 0.16149 0.16517 0.16854 0.20238 0.20314 0.20706 0.21094 0.21990 0.22173 0.23932 0.26522 0.32717 0.34310 0.34342 0.34354 0.34362 0.34373 0.34378 0.34432 0.34458 0.34781 0.35241 0.35266 0.35270 0.35422 0.35722 0.42312 0.42869 0.46406 0.46550 0.47067 0.48549 0.56459 RFO step: Lambda=-1.07512428D-05. 1 2 3 0.00239732 0.00000704 0.00000000 0.00002948 0.00002907 0.00002907 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 D49 D50 D51 D52 D53 D54 D55 D56 3.34212 3.57988 3.60372 3.60372 2.62354 2.08643 2.09062 2.08642 2.08774 2.08697 2.09156 2.09156 2.08697 2.08774 2.68598 2.68245 2.66949 2.07111 2.66426 2.06824 2.67099 2.07217 2.67632 2.07182 2.06944 1.77549 1.90963 1.90960 1.95595 1.95595 1.94889 2.31304 1.93161 1.93867 1.93161 1.88789 1.88441 1.88789 1.92945 1.95623 1.92500 1.88414 1.88383 1.88289 1.92500 1.95624 1.92945 1.88288 1.88383 1.88415 2.15499 2.04017 2.08802 2.09100 2.09588 2.09630 2.09368 2.06373 2.12578 2.10683 2.08181 2.09455 2.10601 2.08290 2.09428 2.08083 2.10052 2.10183 -3.14158 -1.07012 1.07015 1.04428 -3.14152 -1.04413 -0.99382 1.10357 -3.08222 3.08233 -1.10347 0.99393 -0.94294 1.15996 -3.02498 1.01272 3.11562 -1.06932 -3.05960 -0.95670 1.14154 3.02530 -1.15965 0.94326 1.06965 -3.11529 -1.01238 -1.14120 0.95704 3.05995 0.00007 -3.14158 3.14154 -0.00004 0.00001 -3.14157 -3.14155 0.00005 -0.00001 3.14158 0.00000 -3.14159 3.14158 -0.00002 0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14158 -3.14158 0.00002 -0.00044 0.00016 -0.00014 -0.00014 0.00091 0.00005 -0.00042 0.00005 -0.00003 -0.00008 -0.00027 -0.00027 -0.00007 -0.00003 -0.00017 -0.00040 0.00027 -0.00021 0.00018 -0.00003 -0.00009 -0.00012 -0.00009 -0.00012 0.00001 0.00006 0.00002 0.00002 -0.00012 -0.00012 0.00013 -0.00071 -0.00028 0.00047 -0.00028 0.00000 0.00011 0.00000 -0.00008 0.00003 0.00021 -0.00004 -0.00004 -0.00008 0.00021 0.00002 -0.00008 -0.00008 -0.00004 -0.00004 0.00050 -0.00029 -0.00021 0.00015 0.00059 -0.00073 0.00026 0.00015 -0.00041 -0.00005 0.00009 -0.00004 -0.00007 0.00009 -0.00002 -0.00007 0.00005 0.00003 0.00000 -0.00009 0.00009 -0.00012 0.00000 0.00012 -0.00013 -0.00001 0.00011 -0.00011 0.00001 0.00013 0.00008 -0.00001 0.00004 0.00010 0.00001 0.00007 -0.00005 -0.00014 -0.00008 -0.00004 0.00001 -0.00008 -0.00007 -0.00001 -0.00010 0.00008 0.00014 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00070 -0.00136 -0.00135 0.00112 -0.00010 -0.00173 -0.00010 -0.00040 -0.00058 -0.00134 -0.00134 -0.00057 -0.00040 -0.00092 -0.00117 -0.00028 -0.00074 -0.00043 -0.00019 -0.00022 -0.00071 -0.00094 -0.00052 -0.00022 0.00048 0.00056 0.00058 -0.00099 -0.00099 0.00017 -0.00471 -0.00285 0.00519 -0.00285 0.00062 -0.00074 0.00062 -0.00087 -0.00083 0.00248 -0.00062 -0.00001 -0.00017 0.00249 -0.00084 -0.00087 -0.00017 0.00000 -0.00062 0.00138 -0.00052 -0.00086 0.00049 0.00450 -0.00500 0.00124 0.00172 -0.00297 -0.00034 0.00057 -0.00023 -0.00082 0.00099 -0.00018 0.00028 0.00025 -0.00053 0.00001 -0.00048 0.00050 -0.00232 -0.00001 0.00230 -0.00272 -0.00040 0.00191 -0.00190 0.00041 0.00272 0.00121 -0.00073 0.00020 0.00152 -0.00042 0.00050 0.00000 -0.00194 -0.00101 -0.00020 0.00073 -0.00122 -0.00051 0.00041 -0.00154 0.00100 0.00193 -0.00002 0.00005 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00001 0.00003 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00044 0.00033 0.00027 0.00027 0.00140 0.00036 -0.00004 0.00035 0.00033 0.00032 0.00027 0.00027 0.00032 0.00033 -0.00004 -0.00008 0.00098 0.00006 0.00070 0.00012 -0.00005 0.00025 0.00063 0.00005 0.00022 -0.00168 0.00040 0.00039 -0.00036 -0.00036 0.00137 -0.00083 -0.00057 0.00062 -0.00058 0.00063 -0.00070 0.00062 -0.00034 0.00092 -0.00014 -0.00061 0.00004 0.00009 -0.00014 0.00092 -0.00034 0.00009 0.00005 -0.00061 0.00159 -0.00130 -0.00029 0.00009 0.00108 -0.00117 0.00026 -0.00012 -0.00014 0.00038 -0.00022 -0.00016 0.00019 -0.00032 0.00013 -0.00063 0.00002 0.00061 -0.00001 -0.00112 0.00109 -0.00082 0.00000 0.00081 -0.00018 0.00063 0.00144 -0.00145 -0.00064 0.00017 0.00132 0.00093 0.00156 -0.00068 -0.00107 -0.00044 -0.00035 -0.00073 -0.00010 -0.00156 -0.00093 -0.00132 0.00043 0.00107 0.00068 0.00010 0.00073 0.00034 -0.00008 0.00010 0.00011 0.00010 -0.00008 -0.00009 -0.00009 -0.00011 0.00009 0.00007 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00006 0.00000 0.00005 -0.00001 -0.00005 0.00001 -0.00004 0.00002 -0.00034 0.00102 -0.00108 -0.00108 0.00252 0.00026 -0.00177 0.00026 -0.00007 -0.00025 -0.00106 -0.00107 -0.00025 -0.00007 -0.00095 -0.00125 0.00070 -0.00068 0.00027 -0.00007 -0.00027 -0.00046 -0.00030 -0.00047 0.00000 -0.00127 0.00090 0.00091 -0.00120 -0.00120 0.00170 -0.00554 -0.00343 0.00581 -0.00343 0.00125 -0.00146 0.00124 -0.00120 0.00009 0.00233 -0.00122 0.00004 -0.00009 0.00235 0.00007 -0.00120 -0.00008 0.00004 -0.00123 0.00297 -0.00182 -0.00115 0.00058 0.00558 -0.00617 0.00150 0.00160 -0.00310 0.00004 0.00034 -0.00038 -0.00062 0.00067 -0.00005 -0.00035 0.00028 0.00008 0.00000 -0.00164 0.00164 -0.00313 -0.00001 0.00311 -0.00294 0.00018 0.00330 -0.00330 -0.00018 0.00294 0.00252 0.00020 0.00175 0.00085 -0.00147 0.00008 -0.00035 -0.00268 -0.00112 -0.00176 -0.00019 -0.00254 -0.00010 0.00147 -0.00088 0.00111 0.00267 0.00033 -0.00003 0.00009 0.00009 0.00008 -0.00003 -0.00004 -0.00008 -0.00009 0.00003 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 3.34178 3.58090 3.60264 3.60264 2.62606 2.08668 2.08885 2.08668 2.08766 2.08672 2.09050 2.09050 2.08672 2.08766 2.68503 2.68120 2.67019 2.07042 2.66452 2.06817 2.67072 2.07171 2.67602 2.07135 2.06944 1.77422 1.91053 1.91051 1.95475 1.95475 1.95060 2.30750 1.92818 1.94448 1.92817 1.88914 1.88295 1.88914 1.92824 1.95632 1.92734 1.88292 1.88387 1.88280 1.92735 1.95632 1.92824 1.88280 1.88387 1.88292 2.15796 2.03835 2.08687 2.09159 2.10146 2.09014 2.09518 2.06532 2.12268 2.10687 2.08215 2.09416 2.10538 2.08357 2.09423 2.08048 2.10080 2.10191 -3.14158 -1.07176 1.07180 1.04114 -3.14153 -1.04102 -0.99676 1.10375 -3.07892 3.07903 -1.10364 0.99687 -0.94041 1.16016 -3.02323 1.01358 3.11415 -1.06923 -3.05996 -0.95938 1.14042 3.02354 -1.15984 0.94073 1.06956 -3.11383 -1.01326 -1.14009 0.95971 3.06028 0.00004 -3.14149 -3.14155 0.00004 -0.00002 3.14158 3.14156 -0.00004 0.00002 -3.14157 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00002 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000909 0.000194 0.007471 0.002399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.330896e-05 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 R25 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 3 4 5 6 12 13 14 15 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.7686 1.8944 1.907 1.907 1.3883 1.1041 1.1063 1.1041 1.1048 1.1044 1.1068 1.1068 1.1044 1.1048 1.4214 1.4195 1.4126 1.096 1.4099 1.0945 1.4134 1.0965 1.4162 1.0964 1.0951 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 1 1 12 12 13 1 1 1 15 15 16 1 1 1 18 18 19 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 5 4 5 5 6 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 101.7282 109.4138 109.4119 112.0677 112.0679 111.6634 132.5274 110.6732 111.0775 110.6729 108.1681 107.9687 108.1684 110.5491 112.0838 110.2945 107.9535 107.9355 107.8815 110.2943 112.0844 110.5492 107.8811 107.9353 107.9537 123.4719 116.8932 119.6349 119.8056 120.085 120.1094 119.9589 118.2428 121.7983 120.7125 119.2788 120.0087 120.6652 119.3415 119.9933 119.2229 120.3509 120.4262 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D48 D49 D50 D51 D52 D53 D54 D55 3 4 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 2 2 8 8 2 2 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 6 6 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 8 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 -179.9993 -61.3132 61.3153 59.8326 -179.9959 -59.824 -56.9416 63.23 -176.5982 176.6045 -63.2239 56.9479 -54.0264 66.4608 -173.3186 58.0249 178.5121 -61.2673 -175.3024 -54.8151 65.4054 173.3368 -66.4428 54.045 61.2867 -178.493 -58.0052 -65.386 54.8343 175.3221 0.0042 -179.9992 -180.0031 -0.0021 0.0005 180.0015 180.0027 0.0028 -0.0007 -180.0005 0.0 -179.9999 179.999 -0.0009 0.0003 179.9999 180.0002 -0.0002 -0.0004 -180.0006 -180.0005 -0.0007 0.0002 180.0005 180.0006 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 0 152.1812 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SiOCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.668730 0.000000 1.887441 2.907677 0.000000 1.880003 2.935437 3.040222 0.000000 1.880041 2.935878 3.040008 3.060400 0.000000 2.804953 1.369055 4.268382 3.656636 3.657311 0.000000 3.230620 2.386862 5.007781 3.626663 3.627241 1.390895 0.000000 4.021885 2.386687 5.191567 4.913124 4.913193 1.390838 2.415886 0.000000 4.625375 3.658597 6.387837 4.876278 4.876257 2.409100 1.394773 2.789766 0.000000 5.208941 3.658464 6.532940 5.896139 5.895876 2.409002 2.789586 1.394840 2.416011 0.000000 5.453701 4.150824 7.043162 5.880875 5.880548 2.781769 2.415854 2.416040 1.394866 1.394943 0.000000 2.489712 3.146822 1.093794 3.248697 3.998083 4.474094 5.344778 5.235989 6.682244 6.595554 7.219465 0.000000 2.491446 3.840527 1.093865 3.227034 3.226609 5.162747 5.722026 6.189817 7.116749 7.498067 7.898670 1.775302 0.000000 2.489661 3.146805 1.093879 3.998255 3.248425 4.474104 5.344716 5.235679 6.681914 6.595052 7.218953 1.775000 1.775356 0.000000 2.483173 3.147469 3.276621 1.093995 4.013636 3.845708 4.014091 4.913984 5.183774 5.908110 6.022343 3.108257 3.573386 4.279022 0.000000 2.496768 3.235739 4.005543 1.093034 3.265638 3.558705 3.128766 4.848801 4.219793 5.615036 5.355087 4.274855 4.220175 4.875021 1.772317 0.000000 2.482753 3.858122 3.191024 1.094111 3.274545 4.680520 4.594085 5.961792 5.834516 6.962721 6.908649 3.482799 2.994211 4.201820 1.772429 1.769434 0.000000 2.482845 3.858508 3.190988 3.274521 1.094103 4.681048 4.594474 5.961860 5.834404 6.962473 6.908299 4.201705 2.993926 3.482865 4.278779 3.572284 3.112500 0.000000 2.496812 3.235996 4.005462 3.265720 1.093161 3.559172 3.129190 4.848619 4.219497 5.614475 5.354435 4.875007 4.220006 4.274619 4.268367 3.094300 3.572544 1.769567 0.000000 2.483194 3.148158 3.276186 4.013630 1.094009 3.846820 4.015049 4.914182 5.183889 5.907807 6.021975 4.278661 3.572634 3.107673 4.872700 4.268355 4.278743 1.772437 1.772431 0.000000 2.907743 2.676703 4.790321 3.032342 3.033210 2.180810 1.083520 3.415968 2.120961 3.872143 3.377636 5.245632 5.325623 5.245690 3.645095 2.380007 3.866715 3.867297 2.380920 3.646369 0.000000 4.288608 2.633551 5.081059 5.341615 5.341586 2.156384 3.402083 1.086388 3.876147 2.151676 3.398860 4.996076 6.146519 4.995719 5.228561 5.475473 6.355423 6.355445 5.475215 5.228573 4.323436 0.000000 5.257533 4.537867 7.100347 5.277731 5.277632 3.394368 2.154540 3.875888 1.086122 3.399999 2.153690 7.455229 7.724592 7.454884 5.669979 4.449927 6.138038 6.137821 4.449556 5.669988 2.433073 4.962267 0.000000 6.151694 4.537290 7.330905 6.883961 6.883481 3.393983 3.875708 2.154115 3.400259 1.086121 2.154189 7.316155 8.341012 7.315516 6.814169 6.648515 7.959111 7.958678 6.647727 6.813506 4.958182 2.476995 4.296842 0.000000 6.517989 5.236878 8.127790 6.860580 6.860115 3.867823 3.400083 3.400210 2.154128 2.154135 1.086055 8.297873 8.974492 8.297284 6.989617 6.255343 7.874749 7.874257 6.254535 6.989039 4.266937 4.295030 2.480335 2.480981 0.000000 2.0653854 0.5271207 0.4838321 -9.89563 -9.89308 -9.89192 -9.86774 -9.86773 -9.86772 -5.08718 -3.50012 -3.49608 -3.49592 -0.94952 -0.77659 -0.67972 -0.67338 -0.65091 -0.61843 -0.61636 -0.55789 -0.54707 -0.49756 -0.44359 -0.41642 -0.39773 -0.38799 -0.37921 -0.37662 -0.36414 -0.36316 -0.35948 -0.34936 -0.34614 -0.34095 -0.31514 -0.31190 -0.29987 -0.28270 -0.26212 -0.24527 -0.22555 -0.19363 -0.03177 -0.01855 0.04811 0.06568 0.07445 0.08171 0.10205 0.12168 0.12796 0.13574 0.13636 0.14123 0.14616 0.15492 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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|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 0.74952 1.22059 0.89603 1.08502 0.81228 0.23148 1.97147 1.97551 1.97786 0.01268 0.01031 0.00891 0.37817 0.43851 0.47042 0.09219 0.13361 0.14535 1.13201 0.85983 0.90422 0.92598 1.01505 1.25977 1.25866 0.25647 0.50472 0.52200 1.17411 0.81442 0.70551 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5.977795 2.449792 2.826405 1.409864 2.440919 0.000000 5.615121 4.227839 7.064845 5.999659 5.999696 2.841069 2.456176 2.455649 1.413426 1.416249 0.000000 2.506899 3.042510 1.104090 3.347024 4.103551 4.383310 5.355739 5.092579 6.684788 6.474941 7.173700 0.000000 2.513971 3.830294 1.106308 3.405577 3.405529 5.181953 5.867666 6.161669 7.275393 7.510882 8.005096 1.790154 0.000000 2.506894 3.042429 1.104088 4.103543 3.347073 4.383237 5.355727 5.092471 6.684781 6.474858 7.173660 1.786100 1.790156 0.000000 2.517194 3.183538 3.356788 1.104783 4.105906 3.862143 4.081494 4.937085 5.269896 5.951692 6.103602 3.176793 3.705398 4.352358 0.000000 2.537703 3.306748 4.114151 1.104380 3.354998 3.596900 3.209725 4.910304 4.336897 5.702671 5.476079 4.359249 4.417165 4.968269 1.786723 0.000000 2.515127 3.948006 3.379843 1.106806 3.414171 4.745408 4.710834 6.039775 5.978259 7.065184 7.050126 3.660850 3.262670 4.393900 1.788482 1.787542 0.000000 2.515125 3.947994 3.380004 3.414004 1.106808 4.745341 4.710757 6.039723 5.978186 7.065128 7.050060 4.394006 3.262784 3.661159 4.424762 3.702271 3.305456 0.000000 2.537707 3.306563 4.114150 3.355153 1.104377 3.596672 3.209645 4.910019 4.336826 5.702415 5.475911 4.968273 4.417195 4.359213 4.353600 3.180573 3.702738 1.787537 0.000000 2.517193 3.183635 3.356634 4.105919 1.104782 3.862347 4.081881 4.937254 5.270342 5.951959 6.103986 4.352273 3.705095 3.176677 4.955495 4.353567 4.424832 1.788480 1.786722 0.000000 3.006344 2.744479 4.865571 3.108513 3.108655 2.187058 1.095982 3.450342 2.179459 3.922384 3.447509 5.280308 5.498895 5.280338 3.701097 2.448145 3.969547 3.969473 2.448256 3.701549 0.000000 4.334015 2.579971 4.909999 5.350360 5.350262 2.164061 3.436432 1.094467 3.919607 2.193566 3.457412 4.763059 6.008474 4.762906 5.205706 5.496842 6.381337 6.381298 5.496514 5.205755 4.339956 0.000000 5.420752 4.639033 7.200240 5.412088 5.412217 3.441861 2.170958 3.921959 1.096544 3.437506 2.179558 7.496658 7.934465 7.496679 5.773415 4.582100 6.298830 6.298757 4.582129 5.773929 2.498724 5.016068 0.000000 6.274205 4.560445 7.250941 6.964076 6.964044 3.439581 3.922753 2.169003 3.436782 1.096361 2.181782 7.162058 8.317051 7.161959 6.853332 6.739737 8.058367 8.058319 6.739455 6.853569 5.018734 2.523933 4.347441 0.000000 6.690698 5.322781 8.159868 6.993565 6.993612 3.936168 3.448211 3.447924 2.182028 2.185377 1.095099 8.258492 9.096273 8.258457 7.083428 6.392991 8.030816 8.030747 6.392836 7.083837 4.351290 4.366493 2.515194 2.518913 0.000000 1.9414112 0.5131635 0.4694759 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= 144 144 144 144 144 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 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= 4851 NPrTT= 23708 LenC2= 4579 LenP2D= 15219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.71D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -715.011212766345 -715.140297350931 -0.129084584586 -715.367220765149 -0.226923414218 -715.366445593071 0.000775172078 -715.374943452024 -0.008497858953 -715.375286283640 -0.000342831617 -715.375302522794 -0.000016239153 -715.375305208708 -0.000002685914 -715.375367800411 -0.000062591703 -715.375368112339 -0.000000311928 -715.375368075870 0.000000036469 -715.375368223416 -0.000000147546 -715.375368226866 -0.000000003450 -715.375368227217 -0.000000000352 -715.375368227240 -0.000000000023 -715.375368227242 -0.000000000002 -715.375368227 16 7.128722852344e+02 -3.059280341742e+03 9.415395674519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46143433e-01 3.86126569e-01 -5.28989483e-04 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045332176 0.019226196 0.000002127 0.017538808 -0.032223841 0.000029262 0.010010654 -0.004384941 -0.000038046 0.005079208 0.000121850 0.002371000 0.005175014 0.000158367 -0.002372080 -0.014346735 0.001100441 -0.000082864 0.006612845 0.020778619 0.000004562 0.004266709 -0.018102069 0.000021281 0.003116794 0.006892438 0.000010374 0.004622680 -0.005572149 -0.000004207 0.015999333 0.005601424 0.000010686 -0.001237394 -0.005459994 0.005145551 -0.005196979 0.004239080 -0.000002775 -0.001240808 -0.005430194 -0.005101128 0.000723245 -0.002540789 0.007077388 0.004523992 0.006236159 0.002377380 -0.006618977 0.002410521 -0.000178595 -0.006619745 0.002411540 0.000187404 0.004466532 0.006177386 -0.002383251 0.000722493 -0.002533393 -0.007073058 -0.009029860 0.001700118 0.000009175 -0.004718686 -0.004392506 0.000001033 0.001020577 0.006500173 -0.000000838 0.004159008 -0.004863852 0.000000890 0.006303468 0.001949415 -0.000011271 0.045332176 0.009044436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -715.386533577144 -715.386648374304 -0.000114797160 -715.386628215414 0.000020158890 -715.386678988613 -0.000050773200 -715.386680396186 -0.000001407573 -715.386939810581 -0.000259414395 -715.386940371136 -0.000000560555 -715.386940326469 0.000000044667 -715.386940480161 -0.000000153691 -715.386940488770 -0.000000008609 -715.386940488877 -0.000000000107 -715.386940489060 -0.000000000183 -715.386940489064 -0.000000000004 -715.386940489062 0.000000000002 -715.386940489 14 7.121096595182e+02 -3.034093368433e+03 9.294800686889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 V V V V V V V V V V V V V V -65.476577 -18.758535 -9.958969 -9.901488 -9.899435 -9.898050 -9.893358 -9.892309 -9.880135 -9.880132 -9.876732 -5.094967 -3.508261 -3.503992 -3.503977 -0.925363 -0.760544 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1.154219 1.194042 1.229767 1.283277 1.311809 1.490859 1.745835 4.959107 4.982368 5.047213 5.596001 22.277165 22.534643 22.561892 22.587863 22.589381 22.608492 22.638222 22.681723 22.779914 41.576690 142.939043 92.155862 29.117046 15.958502 15.956198 15.956419 15.954919 15.956371 15.954846 15.955570 15.955788 15.955568 13.060524 12.094545 12.099789 12.097965 2.589888 1.554871 1.588154 1.586481 1.518650 1.319218 1.325937 1.522718 1.644203 1.450792 1.278205 1.426192 1.329371 1.201138 1.094790 1.002313 1.083259 0.995948 1.166897 1.094583 1.002860 1.191571 1.435338 1.488706 1.281448 1.402968 1.417940 2.088011 1.129720 1.612744 1.363233 1.545117 1.683906 1.493825 1.257302 1.194802 1.197720 1.560476 1.415317 0.894164 0.964527 1.214323 1.159024 1.228327 1.134050 1.235238 1.290810 1.052515 1.409523 1.484815 1.297882 1.241363 1.443538 1.002843 1.438741 1.552977 1.396956 1.447220 1.379859 1.431309 1.332024 1.786416 1.649725 1.186918 1.345829 1.247025 1.993345 1.906155 1.412303 1.396744 1.138423 1.700308 1.586595 2.074070 1.705650 2.357977 1.627258 2.158039 1.900943 1.737897 2.482049 2.402423 2.103745 2.134110 2.166512 3.448130 1.813930 2.014673 2.746063 2.562079 2.728704 2.879521 3.024500 2.834985 2.867084 2.974125 2.943092 3.089137 3.015065 2.695380 2.897001 2.688744 2.759185 2.560850 2.620728 2.580140 2.631885 2.699956 2.848980 2.614571 2.545411 2.677811 2.715365 2.695094 2.898196 5.329442 9.660735 9.681171 9.869045 22.019338 57.409183 57.406548 57.406001 57.398734 57.392473 57.392485 57.392014 57.396166 57.381155 105.843256 369.862162 7.121096595182D+02 PT564.400S Tue Jun 6 23:34:29 2017 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 C C C C C C C C C H H H H H H H H H H H H H H 1.390080 -0.638716 -1.027045 -1.036519 -1.036418 0.458509 -0.393984 -0.394998 -0.243031 -0.195769 -0.257207 0.246763 0.233976 0.246726 0.250897 0.240733 0.238957 0.238969 0.240691 0.250875 0.238756 0.254869 0.229418 0.232218 0.231251 0.00000 -9.89805 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1.22977 1.28328 1.31181 1.49086 1.74583 4.95911 4.98237 5.04721 5.59600 22.27716 22.53464 22.56189 22.58786 22.58938 22.60849 22.63822 22.68172 22.77991 41.57669 142.93904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.47658 -18.75853 -9.95897 -9.90149 -9.89943 -9.89805 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0.02218 0.01900 -0.04873 0.00006 -0.11003 0.04422 0.00021 -0.02098 0.09239 0.00006 -0.08863 -0.04238 -0.01397 0.16018 0.04980 0.01477 0.01545 -0.03105 -0.00007 0.05224 0.00008 0.15157 0.10522 -0.11654 -0.05643 -0.03649 0.00000 -0.00375 0.00614 -0.17472 -0.00002 0.25381 -0.00006 0.81054 0.30330 0.30820 0.00016 -0.65373 -0.24720 -0.65662 -0.09808 0.74490 0.04100 0.00000 0.00064 0.00323 0.00742 0.02348 -0.01297 0.00109 -0.00093 0.00000 -0.00063 0.00536 -0.00032 0.01319 0.00012 0.00117 -0.00001 0.00045 -0.00087 0.00218 0.00219 -0.00040 0.00178 -0.00023 -0.00017 -0.00005 0.00007 -0.00020 -0.00035 0.00000 0.00025 -0.00689 -0.00263 -0.00034 0.00407 -0.00512 0.00000 -0.00034 0.00718 -0.00559 0.01685 0.09020 -0.01340 -0.00134 0.07087 -0.00582 0.00000 0.01420 -0.00006 -0.06082 -0.04925 0.00000 0.00000 0.19124 0.02197 0.00000 0.00992 0.00000 0.00295 0.00000 0.00000 0.00000 0.00000 -0.01245 0.02945 0.16840 0.00003 -0.34371 0.00001 0.46996 -0.33617 0.00024 -0.64121 -0.07834 -0.06524 0.45609 -0.02200 0.00008 0.00084 -0.43865 0.67447 -0.00092 -0.01943 0.28257 0.02019 -0.06274 0.00008 -0.01692 0.00010 -1.04625 0.54739 0.00009 -0.60512 -0.50804 -0.00012 -0.02935 0.54005 0.15303 -2.22175 0.00046 1.24132 -0.00061 -1.16462 0.00009 0.54694 0.74658 0.11798 0.00030 -0.79723 0.05765 0.00002 -0.10910 -0.06793 0.00004 -1.64123 -2.91523 0.79554 1.50500 0.61137 0.58582 0.96055 -0.12243 -0.00029 0.12634 0.00035 0.12551 -0.67593 0.82711 0.83337 -0.86720 0.00010 -0.18517 -0.24749 0.23066 -0.00002 -0.47974 0.00028 -2.11619 -0.65534 -0.92712 -0.00056 2.27797 0.62360 2.45751 0.22728 -2.29235 -0.53088 0.00000 -0.02518 -0.00281 -0.00065 -0.07700 0.14592 -0.01007 0.00983 0.00000 0.00661 -0.00555 -0.01447 -0.04966 -0.03196 0.00120 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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|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 1.22055 0.89657 1.08476 0.82106 0.26283 1.96899 1.97537 1.97711 0.01363 0.01013 0.00927 0.35634 0.44324 0.46369 0.11452 0.12247 0.14442 1.13217 0.85967 0.91603 0.93658 0.99385 1.22849 1.25208 0.27491 0.49581 0.51945 1.17415 0.81445 0.70504 0.82696 0.92032 0.92494 0.91801 0.24086 0.25559 0.24427 1.17415 0.81444 0.70235 0.83842 0.90764 0.92081 0.92988 0.22294 0.24947 0.26678 1.17415 0.81444 0.70235 0.83843 0.90764 0.92081 0.92988 0.22294 0.24947 0.26677 1.17449 0.81410 0.77727 0.28058 0.77808 0.94141 0.79762 -0.05752 -0.09328 0.18834 1.17434 0.81415 0.75001 0.51091 0.92584 0.90166 0.80336 0.09159 0.10782 0.28177 1.17437 0.81412 0.75111 0.53954 0.90903 0.93031 0.78284 0.04123 0.18137 0.25276 1.17443 0.81413 0.75566 0.52529 0.91005 0.93695 0.75284 -0.01948 0.12346 0.24857 1.17443 0.81418 0.75729 0.51338 0.92307 0.92596 0.75034 0.05077 0.03263 0.25067 1.17439 0.81422 0.75173 0.52578 0.93064 0.90456 0.77718 0.14107 -0.01715 0.25751 0.50172 0.24541 0.50166 0.27095 0.50172 0.24540 0.50132 0.24559 0.50332 0.25252 0.50116 0.26324 0.50116 0.26324 0.50332 0.25250 0.50132 0.24560 0.51736 0.26226 0.51218 0.24022 0.51629 0.26363 0.51623 0.26021 0.51606 0.25874 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 C C C C C C C C C H H H H H H H H H H H H H H 1.365512 -0.609029 -1.024599 -1.026874 -1.026882 0.398899 -0.361453 -0.376679 -0.221895 -0.192721 -0.259934 0.252871 0.227385 0.252874 0.253086 0.244158 0.235607 0.235603 0.244173 0.253081 0.220379 0.247597 0.220081 0.223555 0.225204 0.00000 -7.05702261e-01 4.74314386e-01 3.32857190e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7937 1.2056 0.0001 2.1612 -64.6666 -70.7982 -77.6613 -1.7881 0.0002 0.0003 6.3754 0.2439 -6.6193 -1.7881 0.0002 0.0003 78.8905 -9.8426 0.0367 36.7691 -1.0256 0.0109 15.7273 -8.0622 0.0108 0.0009 -2465.6031 -569.1192 -355.1900 -19.9255 -0.0148 7.8228 -0.0026 -0.0084 -0.0044 -520.0179 -529.3477 -168.3443 0.0018 -0.0048 13.3987 0 -715.3869405 4.11E-9 3.978E-4 4.7399648,0.1812971,-4.9212619,-1.3293733,0.0001655,0.0001909 C01[X(C9H14O1Si1)] -0.7057023 0.4743144 0.0000333 @ 0.001424247 0.000085810 -0.000001595 -0.001207318 -0.000853320 -0.000001384 -0.001181064 0.000536197 0.000001109 -0.000554866 0.000015783 -0.000225298 -0.000560115 0.000015981 0.000225532 0.000908714 0.000719052 0.000005727 -0.000721979 -0.000926509 -0.000000524 -0.000796067 0.000596504 -0.000001647 0.000179233 0.000463404 -0.000000836 0.000310490 -0.000297873 -0.000000227 -0.000050863 0.000008892 -0.000000449 0.000214095 -0.000006691 0.000019452 0.000318905 -0.000347546 -0.000000162 0.000214034 -0.000006885 -0.000020203 0.000061755 0.000017352 -0.000040736 -0.000024026 -0.000077580 0.000063792 0.000284808 -0.000048069 0.000089282 0.000285680 -0.000048676 -0.000089595 -0.000021999 -0.000076838 -0.000063159 0.000062482 0.000017131 0.000040353 0.000606673 0.000296753 -0.000000010 0.000259380 -0.000053958 0.000000394 0.000033361 -0.000131942 -0.000000088 -0.000053780 0.000117569 -0.000000254 0.000008219 -0.000014543 0.000000525 152.1812 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SiOCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000073720 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.1812 0 1 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SiOCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9919.inp" -scrdir="/scratch/" chk=000073720-Freq.chk nprocshared=8 mem=31GB #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 000073720 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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| 0.001416 0.000397 0.014081 0.005657 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.972829e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 677.1167247935 146 332 146 45 45 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 0 152.1812 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SiOCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.768573 0.000000 1.894390 2.842292 0.000000 1.907008 3.001102 3.152766 0.000000 1.907008 3.001065 3.152768 3.155683 0.000000 2.893891 1.388316 4.224165 3.698160 3.698128 0.000000 3.369745 2.474741 5.067097 3.720131 3.720197 1.421361 0.000000 4.124023 2.392738 5.109813 4.970202 4.970147 1.419492 2.455712 0.000000 4.781957 3.745698 6.449812 4.995504 4.995587 2.451906 1.412632 2.825431 0.000000 5.335328 3.690635 6.481036 5.977814 5.977795 2.449792 2.826405 1.409863 2.440919 0.000000 5.615121 4.227839 7.064845 5.999659 5.999697 2.841070 2.456176 2.455649 1.413426 1.416249 0.000000 2.506899 3.042510 1.104090 3.347024 4.103551 4.383310 5.355739 5.092580 6.684788 6.474941 7.173701 0.000000 2.513971 3.830294 1.106309 3.405576 3.405528 5.181953 5.867666 6.161669 7.275393 7.510882 8.005096 1.790154 0.000000 2.506894 3.042430 1.104089 4.103543 3.347073 4.383237 5.355728 5.092472 6.684781 6.474858 7.173661 1.786100 1.790157 0.000000 2.517194 3.183538 3.356787 1.104784 4.105906 3.862143 4.081494 4.937085 5.269897 5.951692 6.103603 3.176793 3.705398 4.352358 0.000000 2.537703 3.306748 4.114150 1.104380 3.354998 3.596900 3.209725 4.910304 4.336897 5.702671 5.476079 4.359249 4.417165 4.968269 1.786723 0.000000 2.515127 3.948006 3.379843 1.106806 3.414171 4.745408 4.710834 6.039775 5.978259 7.065183 7.050126 3.660849 3.262670 4.393900 1.788482 1.787542 0.000000 2.515126 3.947994 3.380004 3.414004 1.106808 4.745341 4.710757 6.039723 5.978186 7.065128 7.050060 4.394007 3.262785 3.661159 4.424763 3.702271 3.305456 0.000000 2.537708 3.306562 4.114150 3.355153 1.104376 3.596672 3.209646 4.910019 4.336826 5.702415 5.475911 4.968273 4.417194 4.359212 4.353600 3.180573 3.702738 1.787536 0.000000 2.517193 3.183635 3.356634 4.105919 1.104783 3.862348 4.081881 4.937254 5.270342 5.951958 6.103986 4.352274 3.705095 3.176677 4.955495 4.353567 4.424833 1.788480 1.786721 0.000000 3.006344 2.744478 4.865571 3.108513 3.108655 2.187058 1.095981 3.450342 2.179459 3.922383 3.447509 5.280308 5.498895 5.280338 3.701097 2.448146 3.969547 3.969473 2.448257 3.701549 0.000000 4.334015 2.579971 4.909999 5.350360 5.350262 2.164061 3.436433 1.094468 3.919608 2.193566 3.457413 4.763059 6.008474 4.762906 5.205706 5.496842 6.381337 6.381298 5.496514 5.205755 4.339956 0.000000 5.420752 4.639033 7.200239 5.412088 5.412217 3.441861 2.170957 3.921959 1.096543 3.437507 2.179558 7.496658 7.934464 7.496679 5.773416 4.582100 6.298830 6.298756 4.582130 5.773929 2.498724 5.016068 0.000000 6.274205 4.560446 7.250941 6.964076 6.964044 3.439581 3.922753 2.169003 3.436783 1.096362 2.181783 7.162059 8.317051 7.161960 6.853332 6.739737 8.058367 8.058320 6.739455 6.853570 5.018734 2.523934 4.347442 0.000000 6.690698 5.322781 8.159867 6.993565 6.993612 3.936169 3.448211 3.447924 2.182029 2.185378 1.095099 8.258493 9.096273 8.258457 7.083429 6.392992 8.030816 8.030747 6.392837 7.083837 4.351290 4.366493 2.515195 2.518913 0.000000 C9H14OSi 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 0 152.1812 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SiOCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9414114 0.5131635 0.4694760 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= 4851 NPrTT= 23708 LenC2= 4579 LenP2D= 15219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.71D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -715.043158510875 -715.159424984235 -0.116266473360 -715.376899646292 -0.217474662057 -715.377652372980 -0.000752726688 -715.386333806584 -0.008681433604 -715.386656746818 -0.000322940234 -715.386672073842 -0.000015327024 -715.386676539065 -0.000004465222 -715.386936600520 -0.000260061455 -715.386937154211 -0.000000553691 -715.386937007826 0.000000146385 -715.386937270249 -0.000000262423 -715.386937274355 -0.000000004107 -715.386937274804 -0.000000000448 -715.386937274919 -0.000000000116 -715.386937274934 -0.000000000015 -715.386937275 16 7.121096665620e+02 -3.034093419421e+03 9.294800907905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255570. IVT= 84836 IEndB= 84836 NGot= 4160749568 MDV= 4103082187 LenX= 4103082187 LenY= 4103060430 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= 10731 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= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 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= 5.83D-15 1.28D-09 XBig12= 2.49D+02 1.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 5.41D+01 1.74D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 3.01D-01 8.35D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 4.40D-05 7.54D-04. 43 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 1.08D-08 1.69D-05. 3 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 1.10D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 3.05D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 348 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.506 -1.952 120.870 0.000 0.002 82.020 263.853 -6.137 233.021 -0.001 0.006 121.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT621.900S Tue Jun 6 23:35:58 2017 -65.47658 -18.75854 -9.95897 -9.90149 -9.89944 -9.89805 -9.89336 -9.89231 -9.88014 -9.88013 -9.87673 -5.09497 -3.50826 -3.50399 -3.50398 -0.92536 -0.76054 -0.66896 -0.66275 -0.64697 -0.62115 -0.61930 -0.54651 -0.53406 -0.48148 -0.43830 -0.40406 -0.39791 -0.38374 -0.37342 -0.37235 -0.36323 -0.35986 -0.35921 -0.35018 -0.34501 -0.34106 -0.31070 -0.30787 -0.29236 -0.28262 -0.26526 -0.24563 -0.21871 -0.18541 -0.03034 -0.01869 0.03247 0.05341 0.06490 0.07331 0.09388 0.11349 0.11764 0.12991 0.13223 0.13538 0.14766 0.15143 0.16187 0.17062 0.17850 0.18368 0.18497 0.19610 0.19907 0.20761 0.22498 0.22732 0.25299 0.25327 0.26430 0.26461 0.26639 0.27827 0.29683 0.30171 0.31120 0.33074 0.34496 0.34500 0.36104 0.36905 0.37562 0.38544 0.38795 0.39488 0.41033 0.41858 0.42797 0.44745 0.45752 0.45831 0.48268 0.48365 0.49885 0.52523 0.52864 0.58958 0.61530 0.63174 0.65101 0.66976 0.70860 0.74683 0.83225 0.83667 0.87365 0.88389 0.89753 0.92015 0.94345 0.96921 0.98683 1.02990 1.03678 1.04556 1.06173 1.08559 1.09757 1.10123 1.12815 1.14509 1.15235 1.15422 1.19404 1.22977 1.28328 1.31181 1.49086 1.74583 4.95911 4.98237 5.04721 5.59600 22.27716 22.53464 22.56189 22.58786 22.58938 22.60849 22.63822 22.68172 22.77991 41.57669 142.93904 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 C C C C C C C C C H H H H H H H H H H H H H H 1.365551 -0.609035 -1.024593 -1.026890 -1.026897 0.398904 -0.361452 -0.376679 -0.221897 -0.192719 -0.259934 0.252868 0.227382 0.252871 0.253086 0.244157 0.235609 0.235604 0.244172 0.253081 0.220372 0.247597 0.220082 0.223555 0.225204 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Si O C C C C C C C C C 1.365551 -0.609035 -0.291471 -0.294038 -0.294040 0.398904 -0.141080 -0.129081 -0.001815 0.030836 -0.034730 0.00000 -7.07610986e-01 -4.71450203e-01 -3.49529919e-05 1.61505826e+02 -1.95215987e+00 1.20870456e+02 -2.20484940e-04 2.26746744e-03 8.20197240e+01 -0.0021 -0.0020 -0.0019 7.8118 17.4853 17.7932 21.9983 50.2642 94.4305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7022 49.8424 94.4054 105.0927 116.4338 131.1341 175.4661 181.9567 195.8042 214.6976 239.8225 270.2239 351.3596 412.3558 487.4930 502.7595 583.8725 611.9388 667.7435 690.2632 697.9276 714.8065 749.6197 761.1637 805.7447 821.2120 822.8812 870.3017 890.6072 910.8305 918.1024 928.9161 959.3110 981.1080 983.6873 1020.4263 1075.8780 1165.6707 1174.1551 1251.5462 1301.3046 1304.0680 1309.4977 1319.3923 1376.6180 1435.7401 1441.1666 1443.9427 1445.6060 1449.0379 1449.1745 1460.4556 1478.9148 1584.5674 1609.7908 2983.8989 2984.9495 2989.0955 3082.5327 3083.6759 3089.4816 3097.3812 3098.0392 3102.9536 3120.6592 3128.4777 3143.7164 3157.9877 3169.8131 3.1257 2.7576 3.7719 1.1672 1.0199 1.0373 2.8047 2.9725 2.6369 3.0984 2.9951 4.5192 4.6583 2.9098 7.4887 2.7619 4.4930 6.1897 5.9368 2.0232 2.7445 2.7818 1.1724 1.7089 1.3525 1.4326 1.2746 4.3238 1.4874 1.5924 1.5302 1.7015 1.3608 1.2999 6.0221 2.0366 1.5154 1.0691 1.1020 3.9918 1.3468 1.2046 1.2330 1.1972 6.2460 1.0537 2.1067 1.0541 1.0809 1.0469 1.0987 1.0545 2.3867 6.4145 6.3539 1.0352 1.0351 1.0352 1.0971 1.0971 1.0972 1.0987 1.0982 1.0986 1.0845 1.0882 1.0936 1.0959 1.0996 0.0007 0.0040 0.0198 0.0076 0.0081 0.0105 0.0509 0.0580 0.0596 0.0841 0.1015 0.1944 0.3388 0.2915 1.0486 0.4113 0.9024 1.3656 1.5596 0.5680 0.7877 0.8374 0.3882 0.5833 0.5173 0.5692 0.5085 1.9295 0.6951 0.7784 0.7599 0.8650 0.7379 0.7372 3.4333 1.2494 1.0335 0.8559 0.8951 3.6839 1.3438 1.2069 1.2457 1.2279 6.9740 1.2798 2.5779 1.2949 1.3308 1.2951 1.3595 1.3252 3.0756 9.4893 9.7013 5.4307 5.4341 5.4493 6.1418 6.1463 6.1701 6.2105 6.2102 6.2320 6.2226 6.2749 6.3676 6.4394 6.5095 0.4674 1.1968 0.3467 0.0140 0.0268 0.0001 0.7539 1.2468 1.0498 1.0002 6.7258 12.4501 11.5654 0.0134 7.9684 9.4608 0.5314 3.7405 17.1263 17.1766 27.2489 9.2268 0.3747 78.6348 28.3697 13.2593 1.6560 52.2768 8.0441 93.8432 113.1662 391.1714 0.1042 0.9499 1.7968 12.5756 10.7566 4.9814 18.8279 318.5404 11.8608 54.2190 39.6094 34.2507 6.0424 0.3897 0.8492 0.0175 0.0466 6.8244 14.7800 12.1383 184.7441 13.0098 121.1479 9.5177 9.1358 10.3473 2.3479 23.9138 25.0251 3.1571 22.8264 13.1499 7.9898 6.7733 44.1942 27.4807 7.3224 14 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.04 0.09 0.10 -0.08 -0.09 -0.10 -0.08 0.00 0.00 0.06 0.00 0.00 0.20 0.00 0.00 -0.13 0.00 0.00 0.14 0.00 0.00 -0.20 0.00 0.00 -0.06 0.05 0.06 0.09 0.00 0.00 -0.04 -0.05 -0.06 0.09 -0.03 0.19 -0.04 0.22 0.22 -0.16 0.16 -0.04 -0.08 -0.16 0.04 -0.08 -0.22 -0.22 -0.16 0.03 -0.19 -0.04 0.00 0.00 0.38 0.00 0.00 -0.24 0.00 0.00 0.25 0.00 0.00 -0.35 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.17 0.00 0.00 -0.14 0.15 -0.05 0.04 -0.15 0.05 0.04 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 -0.14 0.05 -0.05 -0.17 0.00 0.00 -0.17 -0.05 0.05 -0.17 0.43 -0.11 0.05 0.00 -0.17 0.22 0.08 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