Gaussian 09 GINC-KIMIK2035 CBGUSER 000142850 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.19189999999998 0 1 AuxInfo=1/0/N:12,11,4,5,9,10,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SiOC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;;s6s8;s7s8;s2;s8;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27133.inp" -scrdir="/scratch/" chk=000142850.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142850 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 28 16 12 12 12 12 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 12.0000000 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 1.0078250 1.0078250 0 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 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 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 R26 R27 R28 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 2 3 4 5 11 6 7 13 14 15 16 17 18 9 19 10 20 9 10 12 21 22 23 24 25 26 27 28 1.6745 1.901 1.8757 1.8754 1.42 1.3766 1.3765 1.0941 1.094 1.094 1.0941 1.0941 1.094 1.3949 1.0858 1.3949 1.0863 1.3947 1.3948 1.4916 1.0868 1.0869 1.0943 1.0954 1.0955 1.0954 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 6 1 1 1 13 13 14 1 1 1 16 16 17 3 3 9 3 3 10 9 9 10 6 6 8 7 7 8 2 2 2 23 23 24 8 8 8 26 26 27 1 1 1 1 1 1 2 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 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 11 6 7 7 13 14 15 14 15 15 16 17 18 17 18 18 9 19 19 10 20 20 10 12 12 8 21 21 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.4006 111.7242 111.7497 108.615 108.631 109.5822 119.6534 118.6646 118.6491 122.6863 110.6974 110.9346 110.662 108.2588 108.1672 108.0159 110.9528 110.7025 110.6676 108.2512 107.9998 108.1606 118.6634 123.0525 118.2841 118.6544 122.535 118.8107 120.011 120.0054 119.9836 119.9883 119.3345 120.6771 119.9966 119.3241 120.6792 108.0597 111.2478 111.2419 107.937 107.9335 110.2781 111.1459 110.0673 111.1393 108.6926 106.9909 108.7042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 3 4 5 2 2 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 7 7 1 1 6 6 3 3 19 19 3 3 20 20 10 10 12 12 9 9 12 12 9 9 9 10 10 10 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 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 23 24 25 9 19 9 19 10 20 10 20 8 21 8 21 8 22 8 22 6 21 6 21 7 22 7 22 26 27 28 26 27 28 179.9997 61.6105 -61.5778 -0.4114 179.5288 120.0047 -60.0551 -120.8664 59.0738 57.0493 177.2568 -62.8642 -60.0106 60.1969 -179.9242 -178.541 -58.3335 61.5455 -177.3642 -57.1508 62.7614 -60.2795 59.9339 179.8461 58.2409 178.4543 -61.6334 -179.9965 61.6868 -61.6875 179.946 -0.0333 0.0084 -179.9709 -179.9414 0.0343 -0.0037 179.9719 -0.0016 -179.9012 179.9786 0.0791 -0.0077 179.9009 -179.9842 -0.0757 -0.0095 179.8887 179.956 -0.1458 0.0142 -179.8931 -179.9513 0.1414 -30.3086 90.1645 -149.3523 149.6569 -89.87 30.6133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5497 LenP2D= 18128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.79D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00661 0.00762 0.00878 0.01091 0.01427 0.01619 0.01724 0.02151 0.02157 0.02158 0.02205 0.02268 0.02290 0.02369 0.03353 0.03399 0.05660 0.05959 0.06000 0.06086 0.06552 0.07161 0.07290 0.08324 0.09944 0.10490 0.14523 0.14920 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16029 0.16181 0.16588 0.16965 0.17684 0.19547 0.20967 0.21511 0.21720 0.22009 0.23185 0.23772 0.24996 0.25232 0.33609 0.34130 0.34190 0.34204 0.34218 0.34244 0.34319 0.34342 0.34346 0.34349 0.34351 0.34368 0.34955 0.35172 0.35191 0.35289 0.35626 0.36345 0.42407 0.43299 0.43809 0.46490 0.46706 0.49297 0.53103 RFO step: Lambda=-3.66393470D-07. 1 2 3 0.00200045 0.00000255 0.00000000 0.00000232 0.00000057 0.00000057 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 R26 R27 R28 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 A45 A46 A47 A48 A49 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 D57 D58 D59 D60 3.30668 3.58979 3.60763 3.60758 2.74757 2.68474 2.68577 2.08709 2.09020 2.08977 2.09019 2.08709 2.08972 2.66908 2.07066 2.66973 2.07632 2.68110 2.68144 2.87080 2.07398 2.07390 2.08492 2.09831 2.09830 2.08693 2.09324 2.08709 1.78747 1.92053 1.92112 1.95485 1.95381 1.92207 2.17506 2.10521 2.12063 2.05734 1.92578 1.93345 1.94857 1.88246 1.89228 1.87920 1.93347 1.92581 1.94859 1.88244 1.87911 1.89232 2.11042 2.07308 2.09967 2.11379 2.10026 2.06913 2.05912 2.11279 2.11112 2.11482 2.08556 2.08280 2.11086 2.08813 2.08419 1.87103 1.95307 1.95307 1.89435 1.89440 1.89619 1.94631 1.93681 1.94739 1.87130 1.88662 1.87190 3.14152 1.06016 -1.06126 -0.00665 3.13810 2.05047 -1.08796 -2.06398 1.08077 0.97949 3.06287 -1.12609 -0.99652 1.08687 -3.10210 3.10034 -1.09946 0.99477 -3.06158 -0.97819 1.12746 -1.08582 0.99757 3.10323 1.10110 -3.09869 -0.99304 -3.14078 1.06732 -1.06562 -3.13941 -0.00154 -0.00086 3.13701 3.13961 0.00234 0.00109 -3.13618 -0.00324 3.13740 -3.14105 -0.00041 0.00277 -3.13784 3.14012 -0.00049 0.00693 -3.13371 -3.11597 0.02658 -0.00668 3.13392 3.11623 -0.02635 -0.52262 1.56238 -2.63434 2.63823 -1.55996 0.52650 -0.00003 0.00000 0.00005 0.00005 0.00006 0.00008 0.00000 0.00003 0.00001 0.00005 0.00001 0.00003 0.00005 0.00010 0.00002 0.00009 0.00001 0.00005 0.00003 0.00009 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00008 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 -0.00020 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00006 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00006 0.00005 0.00002 0.00003 0.00002 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00039 0.00007 0.00008 0.00010 0.00000 -0.00028 0.00009 -0.00006 0.00021 -0.00006 0.00008 0.00021 0.00027 -0.00002 0.00026 -0.00005 0.00006 -0.00003 0.00022 0.00002 0.00003 0.00012 0.00006 0.00006 0.00009 -0.00003 0.00009 0.00060 -0.00062 -0.00064 0.00037 0.00034 -0.00007 -0.00108 -0.00082 0.00044 0.00038 0.00011 0.00077 -0.00057 0.00011 -0.00036 -0.00007 0.00075 0.00012 -0.00054 0.00009 -0.00007 -0.00035 -0.00023 0.00044 -0.00021 -0.00017 0.00019 -0.00002 0.00013 -0.00007 -0.00005 -0.00006 0.00006 0.00000 -0.00004 0.00001 0.00003 0.00045 0.00021 0.00021 -0.00039 -0.00039 -0.00012 -0.00005 0.00013 0.00000 0.00005 -0.00018 0.00005 0.00001 -0.00047 0.00044 0.00023 0.00033 0.00002 0.00012 0.00048 0.00058 -0.00121 -0.00051 -0.00046 -0.00179 -0.00109 -0.00104 -0.00246 -0.00176 -0.00171 0.00081 0.00149 0.00076 0.00136 0.00204 0.00131 0.00205 0.00272 0.00200 0.00006 0.00013 -0.00001 -0.00009 0.00000 -0.00019 -0.00010 0.00010 -0.00003 0.00019 0.00006 0.00011 0.00014 0.00002 0.00004 -0.00012 -0.00015 0.00001 -0.00002 -0.00003 -0.00006 -0.00034 -0.00036 0.00004 0.00006 0.00034 0.00037 -0.00009 0.00004 0.00018 -0.00040 -0.00028 -0.00013 0.00015 -0.00033 0.00008 0.00007 -0.00001 0.00016 0.00009 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00003 0.00004 0.00005 0.00007 -0.00001 -0.00002 -0.00006 0.00002 0.00003 -0.00005 0.00002 -0.00006 0.00030 -0.00007 -0.00010 0.00000 -0.00002 -0.00009 -0.00066 0.00012 0.00004 -0.00017 -0.00001 0.00007 -0.00001 0.00001 -0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00011 -0.00002 -0.00009 0.00006 -0.00009 0.00003 -0.00005 0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00005 -0.00002 -0.00003 -0.00041 -0.00017 -0.00016 0.00030 0.00030 0.00015 -0.00002 0.00001 -0.00008 0.00000 0.00009 0.00001 0.00002 -0.00011 0.00012 0.00044 0.00020 0.00053 0.00028 0.00039 0.00015 -0.00138 -0.00133 -0.00132 -0.00171 -0.00166 -0.00165 -0.00161 -0.00157 -0.00155 0.00174 0.00176 0.00171 0.00204 0.00206 0.00201 0.00196 0.00198 0.00193 0.00007 0.00005 0.00009 0.00021 -0.00008 0.00045 0.00015 -0.00022 0.00008 -0.00046 -0.00016 -0.00020 -0.00020 0.00010 0.00010 0.00023 0.00021 -0.00007 -0.00008 -0.00005 -0.00005 0.00028 0.00029 0.00004 0.00005 -0.00030 -0.00029 -0.00037 -0.00037 -0.00041 -0.00002 -0.00002 -0.00006 0.00013 0.00006 0.00015 0.00015 0.00009 0.00016 -0.00020 0.00008 -0.00006 0.00019 -0.00005 0.00008 0.00019 0.00025 0.00001 0.00026 -0.00002 0.00009 0.00001 0.00029 0.00001 0.00001 0.00006 0.00009 0.00009 0.00003 -0.00001 0.00003 0.00091 -0.00069 -0.00074 0.00037 0.00033 -0.00016 -0.00174 -0.00070 0.00049 0.00021 0.00011 0.00084 -0.00058 0.00012 -0.00040 -0.00009 0.00079 0.00010 -0.00054 0.00010 -0.00008 -0.00038 -0.00012 0.00042 -0.00030 -0.00012 0.00010 0.00001 0.00008 -0.00006 -0.00002 -0.00007 0.00009 -0.00002 0.00002 -0.00001 0.00000 0.00005 0.00004 0.00005 -0.00008 -0.00009 0.00003 -0.00007 0.00014 -0.00008 0.00006 -0.00010 0.00006 0.00003 -0.00058 0.00056 0.00068 0.00053 0.00056 0.00041 0.00087 0.00072 -0.00260 -0.00185 -0.00178 -0.00350 -0.00275 -0.00268 -0.00408 -0.00332 -0.00326 0.00255 0.00325 0.00247 0.00340 0.00410 0.00332 0.00401 0.00470 0.00393 0.00013 0.00018 0.00008 0.00012 -0.00009 0.00026 0.00006 -0.00013 0.00004 -0.00027 -0.00010 -0.00009 -0.00006 0.00012 0.00014 0.00010 0.00007 -0.00006 -0.00010 -0.00008 -0.00011 -0.00005 -0.00008 0.00008 0.00011 0.00004 0.00008 -0.00045 -0.00034 -0.00022 -0.00042 -0.00030 -0.00019 3.30681 3.58985 3.60778 3.60773 2.74766 2.68490 2.68558 2.08717 2.09015 2.08996 2.09014 2.08717 2.08991 2.66933 2.07066 2.66999 2.07629 2.68119 2.68145 2.87109 2.07398 2.07391 2.08498 2.09840 2.09839 2.08697 2.09323 2.08712 1.78838 1.91984 1.92038 1.95522 1.95413 1.92190 2.17332 2.10451 2.12112 2.05755 1.92589 1.93429 1.94799 1.88258 1.89188 1.87911 1.93426 1.92590 1.94805 1.88254 1.87903 1.89194 2.11030 2.07350 2.09938 2.11367 2.10036 2.06914 2.05920 2.11274 2.11109 2.11475 2.08565 2.08278 2.11088 2.08812 2.08419 1.87108 1.95311 1.95312 1.89426 1.89431 1.89622 1.94624 1.93695 1.94731 1.87135 1.88653 1.87195 3.14154 1.05959 -1.06070 -0.00597 3.13863 2.05103 -1.08756 -2.06311 1.08149 0.97689 3.06103 -1.12787 -1.00002 1.08412 -3.10478 3.09626 -1.10278 0.99151 -3.05903 -0.97494 1.12994 -1.08241 1.00167 3.10655 1.10511 -3.09399 -0.98912 -3.14065 1.06750 -1.06555 -3.13929 -0.00163 -0.00060 3.13706 3.13948 0.00238 0.00082 -3.13629 -0.00333 3.13734 -3.14093 -0.00027 0.00287 -3.13777 3.14006 -0.00058 0.00684 -3.13382 -3.11602 0.02650 -0.00661 3.13403 3.11628 -0.02627 -0.52307 1.56204 -2.63456 2.63780 -1.56027 0.52631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000032 0.008094 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.130201e-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 R25 R26 R27 R28 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 2 3 4 5 11 6 7 13 14 15 16 17 18 9 19 10 20 9 10 12 21 22 23 24 25 26 27 28 1.7498 1.8996 1.9091 1.909 1.4539 1.4207 1.4213 1.1044 1.1061 1.1059 1.1061 1.1044 1.1058 1.4124 1.0957 1.4128 1.0987 1.4188 1.419 1.5192 1.0975 1.0975 1.1033 1.1104 1.1104 1.1044 1.1077 1.1044 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 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 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 6 1 1 1 13 13 14 1 1 1 16 16 17 3 3 9 3 3 10 9 9 10 6 6 8 7 7 8 2 2 2 23 23 24 8 8 8 26 26 27 1 1 1 1 1 1 2 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 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 11 6 7 7 13 14 15 14 15 15 16 17 18 17 18 18 9 19 19 10 20 20 10 12 12 8 21 21 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 102.4148 110.0385 110.0719 112.0045 111.9449 110.1264 124.6219 120.6196 121.5033 117.8769 110.3393 110.7783 111.6446 107.8571 108.4197 107.6703 110.7795 110.3406 111.6459 107.8561 107.6652 108.4219 120.9183 118.7789 120.3025 121.1111 120.3361 118.5524 117.9791 121.054 120.958 121.1701 119.494 119.3359 120.9433 119.6411 119.4155 107.2022 111.9025 111.9026 108.5382 108.5411 108.644 111.5155 110.971 111.5774 107.2174 108.0955 107.2517 -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 = -0.0002|-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 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 D57 D58 D59 3 4 5 2 2 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 7 7 1 1 6 6 3 3 19 19 3 3 20 20 10 10 12 12 9 9 12 12 9 9 9 10 10 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 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 6 6 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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 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 0 0 0 164.19189999999998 AuxInfo=1/0/N:12,11,4,5,9,10,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SiOC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;;s6s8;s7s8;s2;s8;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.674498 0.000000 1.900991 2.866231 0.000000 1.875682 2.940614 3.067299 0.000000 1.875409 2.940824 3.067385 3.064849 0.000000 2.831824 3.060179 1.376572 4.092900 4.099763 0.000000 2.831555 4.138126 1.376511 3.529710 3.520942 2.415851 0.000000 4.653344 5.371989 2.752353 5.545340 5.544313 2.415780 2.415969 0.000000 4.136524 4.446957 2.383901 5.245697 5.250489 1.394950 2.789817 1.394717 0.000000 4.136255 5.247324 2.383727 4.819105 4.812007 2.789591 1.394939 1.394829 2.415951 0.000000 2.678270 1.419990 4.223679 3.456469 3.456568 4.475249 5.418400 6.789036 5.856169 6.604965 0.000000 6.144942 6.810063 4.243952 6.974492 6.973655 3.781927 3.781883 1.491599 2.500160 2.499981 8.230024 0.000000 2.483096 3.168946 3.268328 1.094075 4.017787 4.041507 3.804258 5.480834 5.108150 4.922551 3.744069 6.845083 0.000000 2.486239 3.869138 3.273544 1.094000 3.263784 4.481848 3.285982 5.485966 5.464233 4.535171 4.464195 6.850114 1.773091 0.000000 2.482589 3.212200 4.026192 1.094034 3.286344 5.004198 4.545281 6.600859 6.233609 5.871529 3.256986 8.045229 1.772092 1.770335 0.000000 2.486310 3.869556 3.274700 3.263281 1.094105 4.489328 3.277643 5.486308 5.470203 4.528863 4.464081 6.850691 4.264471 3.084554 3.576894 0.000000 2.482942 3.170082 3.267900 4.017892 1.094112 4.052218 3.790299 5.478253 5.115384 4.910374 3.745439 6.842724 4.876584 4.264534 4.292227 1.773121 0.000000 2.482407 3.211773 4.026269 3.287109 1.094021 5.009632 4.538673 6.599975 6.237482 5.865840 3.256356 8.044483 4.292438 3.578894 3.134143 1.770229 1.772038 0.000000 2.978673 2.580649 2.168917 4.322876 4.334739 1.085764 3.410962 3.387855 2.135445 3.875006 3.908742 4.634673 4.204606 4.936269 5.087981 4.947756 4.224040 5.097748 0.000000 2.969080 4.525973 2.164069 3.307400 3.290966 3.408146 1.086293 3.392223 3.875940 2.141587 5.647271 4.640472 3.780031 2.771739 4.237897 2.752841 3.756030 4.225465 4.323786 0.000000 4.979351 4.991806 3.367739 6.125972 6.132816 2.147689 3.876595 2.161756 1.086834 3.405357 6.347637 2.718678 5.896514 6.438015 7.075826 6.445922 5.907365 7.081491 2.441896 4.962757 0.000000 4.979008 6.226079 3.367580 5.465013 5.453345 3.876429 2.147617 2.161929 3.405410 1.086894 7.546085 2.718397 5.607767 4.987079 6.499738 4.975416 5.588400 6.490139 4.961894 2.450750 4.311083 0.000000 3.595033 2.043865 4.892775 4.421654 4.421969 4.859477 6.181777 7.259198 6.175537 7.262022 1.094326 8.637873 4.539359 5.463870 4.248750 5.464071 4.541124 4.248187 4.084768 6.536565 6.493563 8.259488 0.000000 2.957865 2.084164 4.615896 3.872781 3.080362 5.008606 5.704907 7.231316 6.382685 6.942469 1.095420 8.684315 4.408430 4.750464 3.552347 4.125290 3.267570 2.642157 4.534898 5.815551 6.927924 7.829903 1.770834 0.000000 2.957807 2.084139 4.615824 3.080030 3.872505 5.005427 5.707958 7.231813 6.380498 6.945284 1.095481 8.684765 3.265926 4.125241 2.642701 4.749640 4.409370 3.551669 4.528473 5.820793 6.924570 7.834556 1.770844 1.797726 0.000000 6.619452 7.070223 4.750181 7.426408 7.638381 4.025483 4.523763 2.145574 2.655211 3.363003 8.477400 1.095363 7.159589 7.413140 8.490896 7.628265 7.505188 8.680926 4.701346 5.457857 2.469995 3.701601 8.769502 9.030549 8.926352 0.000000 6.601304 7.247904 4.732944 7.620462 7.194293 4.266394 4.264846 2.131500 3.016663 3.014346 8.655797 1.094549 7.607155 7.491086 8.662874 7.055705 6.914366 8.281845 5.076501 5.080186 3.137139 3.133194 9.047652 9.007555 9.210888 1.779424 0.000000 6.618940 7.459064 4.749756 7.211255 7.425468 4.522735 4.025818 2.145411 3.361946 2.655962 8.869064 1.095258 7.062206 6.940016 8.299365 7.165129 7.405883 8.490461 5.451583 4.709392 3.700113 2.471760 9.356190 9.326766 9.227656 1.760842 1.779467 0.000000 1.7619858 0.4291348 0.3882023 -9.88939 -9.88663 -9.88589 -9.87989 -9.87564 -9.86434 -9.86416 -5.07400 -3.48661 -3.48317 -3.48275 -0.92022 -0.77962 -0.69855 -0.67140 -0.64424 -0.61515 -0.61497 -0.60679 -0.54220 -0.51706 -0.46777 -0.43597 -0.40927 -0.40027 -0.39392 -0.38933 -0.37584 -0.37394 -0.36734 -0.35858 -0.35132 -0.35066 -0.34691 -0.33027 -0.32030 -0.31377 -0.29290 -0.28060 -0.25165 -0.23539 -0.22076 -0.21558 -0.20798 -0.02747 -0.02222 0.04444 0.06705 0.08052 0.09132 0.10498 0.10894 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.45122 -18.74107 -9.93342 -9.90057 -9.89279 -9.88939 -9.88663 -9.88589 -9.87989 -9.87564 -9.86434 -9.86416 -5.07400 -3.48661 -3.48317 -3.48275 -0.92022 -0.77962 -0.69855 -0.67140 -0.64424 -0.61515 -0.61497 -0.60679 -0.54220 -0.51706 -0.46777 -0.43597 -0.40927 -0.40027 -0.39392 -0.38933 -0.37584 -0.37394 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74953 1.22057 0.89628 1.08445 0.82048 0.19536 1.97584 1.97168 1.97759 0.00950 0.01246 0.00901 0.45720 0.38450 0.46766 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0.25973 0.51876 0.20413 0.52403 0.24367 0.52157 0.24151 0.52170 0.24207 0.51856 0.24476 0.51995 0.27119 0.51992 0.27115 0.51410 0.26152 0.51219 0.25220 0.51430 0.26265 0.8088 -0.9846 -0.0457 1.2750 -66.7998 -77.1489 -83.8323 -0.4138 0.1405 0.0220 9.1272 -1.2219 -7.9053 -0.4138 0.1405 0.0220 -32.9551 14.6071 -0.9860 -26.1466 13.9839 -0.4539 -15.9869 8.2089 0.6574 0.0635 -2908.2010 -635.1414 -355.7348 80.1282 -0.2099 41.2404 0.6308 3.6406 -0.2763 -611.5704 -595.9434 -187.8386 -0.6746 -3.1553 17.5401 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 0 0 0 164.19189999999998 AuxInfo=1/0/N:12,11,4,5,9,10,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SiOC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;;s6s8;s7s8;s2;s8;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749820 0.000000 1.899635 2.846002 0.000000 1.909077 2.999288 3.157654 0.000000 1.909049 2.999875 3.156522 3.130038 0.000000 2.894170 3.038619 1.420703 4.215560 4.220618 0.000000 2.906919 4.200196 1.421251 3.726007 3.720905 2.434456 0.000000 4.776341 5.422270 2.876733 5.772245 5.771564 2.466214 2.463912 0.000000 4.218918 4.437770 2.464829 5.405392 5.410414 1.412415 2.811317 1.418777 0.000000 4.229460 5.301856 2.467952 5.034946 5.032165 2.815886 1.412759 1.418957 2.432146 0.000000 2.840212 1.453949 4.268356 3.603315 3.604675 4.467299 5.576020 6.873345 5.849079 6.734445 0.000000 6.295256 6.879156 4.395682 7.240297 7.226202 3.860575 3.858478 1.519159 2.558209 2.557153 8.321145 0.000000 2.515966 3.200561 3.349797 1.104443 4.086115 4.150665 3.975052 5.689728 5.253190 5.117338 3.833386 7.097374 0.000000 2.523134 3.946824 3.399430 1.106088 3.369101 4.639307 3.528047 5.764159 5.669302 4.805197 4.641084 7.172647 1.786736 0.000000 2.534740 3.288063 4.116998 1.105861 3.332595 5.123829 4.753742 6.830380 6.389206 6.098130 3.432422 8.313482 1.792920 1.785756 0.000000 2.523121 3.947232 3.397577 3.369916 1.106082 4.643168 3.521597 5.762311 5.673180 4.801133 4.642479 7.156721 4.381357 3.236434 3.662498 0.000000 2.515957 3.200733 3.348894 4.086098 1.104442 4.159335 3.968729 5.689775 5.262151 5.114342 3.834200 7.075849 4.944500 4.381048 4.338657 1.786719 0.000000 2.534712 3.289408 4.116134 3.331799 1.105832 5.128414 4.749327 6.829826 6.393813 6.095526 3.434868 8.301135 4.338425 3.660144 3.156715 1.785671 1.792921 0.000000 2.992749 2.484048 2.172088 4.369145 4.379947 1.095744 3.426425 3.457386 2.181134 3.911624 3.788905 4.738077 4.243065 5.018026 5.124989 5.027001 4.260757 5.134951 0.000000 3.043803 4.623508 2.191941 3.515226 3.508868 3.439518 1.098739 3.446352 3.909760 2.164938 5.873312 4.721315 3.955327 3.028300 4.472273 3.020021 3.947719 4.466484 4.346580 0.000000 5.067691 4.970357 3.453071 6.278466 6.287870 2.173885 3.908779 2.177885 1.097501 3.429177 6.293703 2.761879 6.033940 6.637649 7.220184 6.645756 6.050039 7.228927 2.505640 5.007248 0.000000 5.082488 6.301873 3.456485 5.701506 5.698877 3.913306 2.175753 2.178878 3.429644 1.097460 7.712306 2.761452 5.821134 5.281745 6.755129 5.277790 5.818531 6.752413 5.009036 2.480708 4.340361 0.000000 3.730541 2.068829 4.868603 4.559340 4.561107 4.755463 6.252771 7.220102 6.048251 7.284552 1.103294 8.591381 4.617023 5.623485 4.439846 5.625107 4.618557 4.442843 3.879140 6.688056 6.306451 8.317113 0.000000 3.145838 2.133395 4.713736 4.039489 3.268064 5.053843 5.932759 7.385510 6.435817 7.147247 1.110380 8.844880 4.517033 4.966394 3.728201 4.340609 3.389447 2.867079 4.459780 6.117060 6.930435 8.078437 1.796996 0.000000 3.145137 2.133391 4.713447 3.265669 4.039817 5.051068 5.933589 7.385115 6.432982 7.147412 1.110373 8.850830 3.388039 4.337941 2.863302 4.966907 4.516931 3.729363 4.453735 6.117953 6.925342 8.078404 1.797023 1.803934 0.000000 6.783885 7.138649 4.915320 7.701442 7.889363 4.117419 4.614525 2.181296 2.724587 3.430847 8.543698 1.104358 7.425865 7.742378 8.764959 7.934391 7.732267 8.932114 4.822594 5.554882 2.518569 3.756314 8.690058 9.159671 9.066501 0.000000 6.756237 7.321100 4.889936 7.889752 7.451148 4.353176 4.350533 2.177001 3.087885 3.085773 8.747632 1.107694 7.861258 7.821368 8.932928 7.361935 7.154601 8.544696 5.188234 5.170149 3.197629 3.195211 9.000326 9.168661 9.377076 1.780667 0.000000 6.788793 7.559658 4.916675 7.513942 7.703855 4.617158 4.117410 2.182132 3.431481 2.724863 9.010313 1.104442 7.354749 7.299352 8.610586 7.500072 7.660141 8.778076 5.568722 4.802763 3.755773 2.520140 9.361392 9.539914 9.451372 1.788037 1.781127 0.000000 1.6411761 0.4123518 0.3704474 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5471 LenP2D= 17910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.17D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -754.239217836903 -754.361892176357 -0.122674339454 -754.592606053992 -0.230713877635 -754.599029067980 -0.006423013988 -754.607843342102 -0.008814274122 -754.607971564637 -0.000128222536 -754.607996658642 -0.000025094005 -754.608000006573 -0.000003347930 -754.607920853642 0.000079152931 -754.607921427210 -0.000000573568 -754.607921395048 0.000000032161 -754.607921507106 -0.000000112058 -754.607921509871 -0.000000002765 -754.607921510129 -0.000000000258 -754.607921510171 -0.000000000041 -754.607921510166 0.000000000005 -754.607921510 16 7.521203525516e+02 -3.353493133538e+03 1.056008748586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18191528e-01 -3.87353463e-01 -1.79984031e-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 26 27 28 14 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034546762 -0.030566431 0.000492972 -0.006034552 0.025140089 -0.000167513 0.061058377 -0.000595890 0.000093509 0.005771056 0.001574664 0.002751201 0.005647810 0.001455562 -0.002915313 -0.015110287 0.024048896 -0.000677958 -0.017244950 -0.016829093 -0.000781252 -0.014180877 0.002083606 0.002333839 0.001163359 0.010384850 -0.000260824 -0.000549444 -0.012966499 -0.000248662 0.011862456 0.013034053 -0.000032034 -0.008333519 0.000765493 0.003507393 -0.002089325 0.002684450 0.005857525 -0.003047274 -0.006124221 0.000133640 0.008121827 -0.003144831 0.002523635 -0.003014404 -0.006076722 -0.000056611 -0.002080764 0.002602807 -0.005880694 0.008102427 -0.003151123 -0.002454354 0.008472383 0.001753706 0.000110562 0.004793499 -0.006076039 0.000096106 -0.005028417 0.005421439 0.000456136 -0.006142649 -0.004182285 0.000423557 0.001963828 0.006065580 -0.000037699 0.006952249 -0.004393661 -0.006196628 0.006947279 -0.004318174 0.006204386 -0.002878873 0.005775032 0.000388296 -0.006288830 0.000710150 -0.006109274 -0.004285622 -0.005075408 0.000446061 0.061058377 0.010850529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.623622598634 -754.623656704082 -0.000034105448 -754.623651293858 0.000005410225 -754.623658421279 -0.000007127421 -754.623658609073 -0.000000187794 -754.623658616375 -0.000000007302 -754.623658616860 -0.000000000486 -754.623658616895 -0.000000000035 -754.623658616913 -0.000000000018 -754.623658617 9 7.511302257094e+02 -3.317912074852e+03 1.038842015032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.463207 -18.736897 -9.933780 -9.910391 -9.901345 -9.896565 -9.894136 -9.893412 -9.888457 -9.887749 -9.872141 -9.872099 -5.082133 -3.494981 -3.491524 -3.491203 -0.889625 -0.767025 -0.690886 -0.663820 -0.639201 -0.612510 -0.610097 -0.602770 -0.536424 -0.515367 -0.461877 -0.426779 -0.404407 -0.393203 -0.384296 -0.381100 -0.370178 -0.367988 -0.361506 -0.356468 -0.349940 -0.347645 -0.345372 -0.333329 -0.324213 -0.308199 -0.286522 -0.278325 -0.260000 -0.232254 -0.217502 -0.208261 -0.207332 -0.034417 -0.029606 0.034406 0.053953 0.076520 0.082841 0.100598 0.105891 0.107872 0.115067 0.130990 0.138126 0.150610 0.151411 0.154370 0.157025 0.163590 0.167333 0.174205 0.177942 0.189941 0.197210 0.199184 0.207375 0.213509 0.220650 0.233814 0.244146 0.252007 0.253523 0.265204 0.266144 0.271603 0.280721 0.300423 0.307609 0.311171 0.329080 0.335319 0.345567 0.357065 0.367281 0.374883 0.389816 0.399645 0.407398 0.414389 0.424336 0.426571 0.440299 0.441120 0.455953 0.460434 0.472059 0.486753 0.523227 0.533027 0.549370 0.568406 0.635043 0.642656 0.674573 0.704915 0.746876 0.770402 0.797659 0.816844 0.850674 0.858498 0.896438 0.901097 0.905492 0.935239 0.958932 0.982633 0.987217 1.002205 1.013636 1.044345 1.057358 1.082222 1.084211 1.087512 1.106713 1.112824 1.125852 1.150833 1.154676 1.175473 1.211141 1.262000 1.280557 1.348679 1.477052 1.641300 4.968469 5.070654 5.100438 5.607856 22.347001 22.508050 22.556611 22.578796 22.599314 22.611673 22.630871 22.671500 22.714388 22.796850 41.522826 142.961797 92.155765 29.119399 15.960342 15.956633 15.955346 15.954961 15.954849 15.955107 15.956142 15.955233 15.955755 15.955763 13.059570 12.092156 12.095890 12.099419 2.586610 1.479712 1.506395 1.599136 1.346211 1.318317 1.498702 1.626002 1.428824 1.470747 1.383293 1.349427 1.254878 1.325702 1.078790 1.172934 1.291762 0.925328 1.116354 1.107521 0.962948 1.282295 0.981355 1.194557 1.391418 0.994611 1.354039 1.298868 1.588472 2.071768 1.165063 1.324347 1.906395 1.391274 1.354686 1.731419 1.205817 1.394306 1.422062 1.168779 1.272935 1.222786 1.142960 1.521863 1.104903 1.312619 1.069211 0.905005 1.069825 1.248524 1.209758 1.018238 1.129813 1.236212 0.882275 1.387620 1.135480 1.443584 1.363531 1.004972 1.249911 1.241593 1.394173 1.364372 1.174841 1.451111 1.463822 1.490770 1.481983 1.912630 1.418503 1.426743 1.881801 1.426892 1.879106 1.223401 1.881999 2.043151 1.933110 1.952470 2.076260 1.800746 1.716398 1.766649 1.927399 2.049777 1.834465 2.034478 2.139374 1.669912 2.093622 2.430468 3.456689 2.718551 1.893353 2.225233 2.324209 2.518652 2.525912 2.705899 2.880178 2.890329 3.125064 2.897041 3.066725 2.921468 2.928280 2.973603 2.828112 2.610132 2.902344 2.970906 2.695630 2.609430 2.567897 2.637320 2.723889 2.739740 2.555727 2.778315 2.606741 2.553293 2.536414 2.757256 2.652597 2.753879 2.957640 5.014911 9.659234 9.703449 9.772276 22.157774 57.408324 57.389418 57.412847 57.407384 57.392482 57.398966 57.396510 57.385433 57.396082 57.381880 105.849066 369.872802 7.511302257094D+02 PT852.800S 2017-07-17T11:45:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74954 1.22056 0.89644 1.08465 0.82437 0.22108 1.97522 1.96977 1.97682 0.00982 0.01315 0.00942 0.45102 0.36966 0.46088 0.10766 0.08687 0.16709 1.13224 0.85970 0.91846 0.94424 1.01045 1.14138 1.29753 0.30503 0.44666 0.54275 1.17438 0.81407 0.72913 0.64863 0.94507 0.90236 0.75794 0.08002 -0.06857 0.24542 1.17416 0.81444 0.70283 0.83217 0.90809 0.91482 0.93153 0.23278 0.25332 0.27197 1.17416 0.81444 0.70282 0.83220 0.90805 0.91498 0.93145 0.23272 0.25366 0.27187 1.17443 0.81402 0.75549 0.54963 0.92736 0.93737 0.73291 0.01798 0.15155 0.23231 1.17442 0.81403 0.75299 0.53784 0.91523 0.93153 0.75310 -0.00600 0.18124 0.24923 1.17444 0.81405 0.75904 0.39873 0.89970 0.91807 0.74665 -0.12667 -0.22320 0.20777 1.17440 0.81403 0.75078 0.55002 0.91893 0.92617 0.76395 0.06844 0.15688 0.25673 1.17440 0.81404 0.75079 0.54786 0.92076 0.92104 0.76756 0.13094 0.10764 0.25463 1.17437 0.81444 0.74523 0.66296 0.72318 0.94714 0.95199 0.06898 0.21299 0.18615 1.17420 0.81432 0.72384 0.72845 0.87387 0.93213 0.92370 0.15240 0.25073 0.23389 0.50164 0.24406 0.50219 0.25844 0.50283 0.26425 0.50221 0.25839 0.50165 0.24411 0.50283 0.26421 0.51282 0.21088 0.51861 0.26358 0.51632 0.25646 0.51656 0.25642 0.51457 0.25424 0.51392 0.28213 0.51392 0.28213 0.51005 0.26509 0.50684 0.25840 0.51017 0.26652 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 26 27 28 Si O C C C C C C C C C C H H H H H H H H H H H H H H H H 1.405975 -0.598428 -0.228449 -1.036108 -1.036353 -0.293043 -0.303610 0.431414 -0.380323 -0.389664 -0.487427 -0.807532 0.254296 0.239374 0.232916 0.239406 0.254244 0.232961 0.276291 0.217801 0.227219 0.227019 0.231189 0.203952 0.203944 0.224868 0.234757 0.223312 0.00000 2.46040453e-01 -4.11086009e-01 -2.43827635e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6254 -1.0449 -0.0620 1.2193 -65.9017 -76.4975 -84.3692 -0.6395 0.2369 -0.0186 9.6878 -0.9081 -8.7797 -0.6395 0.2369 -0.0186 -39.7770 22.0364 -1.8223 -23.5228 16.7714 -1.2626 -14.3079 9.7961 0.5657 0.1578 -2997.4834 -686.0059 -367.3607 99.5702 3.1043 66.7351 1.2609 5.0207 0.0135 -634.5493 -622.5107 -199.5058 -1.3011 -3.3515 23.5352 0 -754.6236586 8.5E-9 4.382E-5 7.2026299,-0.6751219,-6.527508,-0.4754196,0.1760923,-0.0138325 C01 [X(C10H16O1Si1)] 0.2460405 -0.411086 -0.0243828 @ -0.000022215 0.000187280 0.000008762 -0.000086746 0.000033281 -0.000003599 0.000002694 -0.000207257 0.000010733 -0.000061252 -0.000021798 -0.000020429 -0.000058246 -0.000017432 0.000017771 0.000102612 0.000009605 -0.000016908 0.000076399 -0.000008318 -0.000008225 0.000049802 -0.000024021 0.000017290 -0.000056253 0.000071402 0.000001400 -0.000059652 -0.000005742 0.000005626 0.000054982 -0.000050778 0.000000758 -0.000083155 0.000013600 -0.000027458 0.000041684 0.000023060 0.000033622 -0.000006298 -0.000003656 0.000024070 0.000048916 -0.000021476 0.000004829 -0.000013289 -0.000002343 -0.000026747 0.000045858 0.000026180 -0.000033739 0.000048978 -0.000027344 -0.000002531 -0.000020363 0.000038308 0.000002288 0.000000375 -0.000005099 -0.000000373 -0.000010087 0.000006237 -0.000000822 -0.000008777 -0.000006119 -0.000000781 -0.000003941 0.000014465 0.000001392 0.000012896 -0.000012533 -0.000023431 0.000013742 -0.000013025 0.000024384 0.000001398 0.000012827 0.000010485 -0.000008479 0.000003418 -0.000004950 -0.000001584 -0.000012722 0.000006586 164.19189999999998 AuxInfo=1/0/N:12,11,4,5,9,10,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SiOC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;;s6s8;s7s8;s2;s8;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000142850 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.19189999999998 0 1 AuxInfo=1/0/N:12,11,4,5,9,10,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SiOC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;;s6s8;s7s8;s2;s8;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13556.inp" -scrdir="/scratch/" chk=000142850-Freq.chk nprocshared=8 mem=21GB #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 000142850 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 28 16 12 12 12 12 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 12.0000000 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 1.0078250 1.0078250 0 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 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 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| 0.000194 0.000046 0.081867 0.018468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.125276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.3161997299 160 364 160 49 49 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 28 28 28 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 0 0 0 164.19189999999998 AuxInfo=1/0/N:12,11,4,5,9,10,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SiOC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;;s6s8;s7s8;s2;s8;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749820 0.000000 1.899635 2.846003 0.000000 1.909077 2.999287 3.157654 0.000000 1.909049 2.999875 3.156522 3.130038 0.000000 2.894170 3.038620 1.420703 4.215561 4.220618 0.000000 2.906918 4.200195 1.421250 3.726007 3.720905 2.434456 0.000000 4.776341 5.422270 2.876733 5.772245 5.771564 2.466214 2.463912 0.000000 4.218918 4.437770 2.464828 5.405392 5.410414 1.412415 2.811316 1.418778 0.000000 4.229460 5.301857 2.467952 5.034946 5.032165 2.815886 1.412760 1.418957 2.432146 0.000000 2.840211 1.453949 4.268356 3.603315 3.604675 4.467299 5.576019 6.873345 5.849078 6.734445 0.000000 6.295257 6.879156 4.395683 7.240298 7.226202 3.860576 3.858479 1.519160 2.558209 2.557153 8.321145 0.000000 2.515966 3.200560 3.349797 1.104443 4.086114 4.150665 3.975052 5.689728 5.253189 5.117338 3.833386 7.097375 0.000000 2.523134 3.946823 3.399429 1.106088 3.369100 4.639307 3.528047 5.764158 5.669301 4.805197 4.641084 7.172647 1.786736 0.000000 2.534740 3.288062 4.116998 1.105861 3.332594 5.123829 4.753742 6.830380 6.389206 6.098130 3.432422 8.313483 1.792920 1.785757 0.000000 2.523121 3.947232 3.397577 3.369916 1.106083 4.643169 3.521597 5.762311 5.673180 4.801134 4.642479 7.156721 4.381358 3.236434 3.662498 0.000000 2.515957 3.200733 3.348894 4.086098 1.104443 4.159335 3.968728 5.689774 5.262151 5.114342 3.834200 7.075848 4.944500 4.381048 4.338657 1.786719 0.000000 2.534711 3.289407 4.116133 3.331798 1.105832 5.128414 4.749326 6.829826 6.393812 6.095526 3.434869 8.301135 4.338424 3.660144 3.156715 1.785671 1.792921 0.000000 2.992749 2.484049 2.172088 4.369146 4.379947 1.095744 3.426425 3.457386 2.181134 3.911625 3.788904 4.738078 4.243065 5.018026 5.124989 5.027001 4.260757 5.134951 0.000000 3.043803 4.623507 2.191940 3.515225 3.508868 3.439517 1.098740 3.446352 3.909759 2.164938 5.873311 4.721315 3.955327 3.028300 4.472273 3.020020 3.947718 4.466483 4.346580 0.000000 5.067691 4.970358 3.453072 6.278467 6.287870 2.173885 3.908779 2.177885 1.097501 3.429177 6.293702 2.761880 6.033940 6.637648 7.220184 6.645756 6.050039 7.228927 2.505640 5.007247 0.000000 5.082488 6.301873 3.456485 5.701506 5.698877 3.913306 2.175754 2.178878 3.429644 1.097459 7.712305 2.761451 5.821134 5.281745 6.755129 5.277790 5.818530 6.752413 5.009037 2.480708 4.340361 0.000000 3.730540 2.068829 4.868603 4.559340 4.561107 4.755463 6.252770 7.220102 6.048251 7.284552 1.103294 8.591382 4.617022 5.623485 4.439846 5.625107 4.618558 4.442843 3.879139 6.688055 6.306451 8.317113 0.000000 3.145837 2.133394 4.713735 4.039489 3.268064 5.053842 5.932758 7.385510 6.435816 7.147246 1.110380 8.844880 4.517033 4.966394 3.728201 4.340609 3.389447 2.867078 4.459780 6.117059 6.930435 8.078436 1.796996 0.000000 3.145136 2.133391 4.713447 3.265669 4.039817 5.051069 5.933589 7.385116 6.432982 7.147412 1.110373 8.850831 3.388039 4.337941 2.863301 4.966907 4.516931 3.729362 4.453735 6.117953 6.925342 8.078404 1.797023 1.803934 0.000000 6.783885 7.138650 4.915320 7.701443 7.889363 4.117419 4.614525 2.181296 2.724588 3.430847 8.543698 1.104358 7.425865 7.742378 8.764960 7.934392 7.732267 8.932114 4.822594 5.554883 2.518570 3.756314 8.690058 9.159671 9.066502 0.000000 6.756237 7.321101 4.889936 7.889753 7.451149 4.353176 4.350534 2.177002 3.087886 3.085773 8.747632 1.107694 7.861258 7.821368 8.932928 7.361936 7.154601 8.544696 5.188234 5.170149 3.197630 3.195211 9.000326 9.168661 9.377077 1.780667 0.000000 6.788793 7.559658 4.916674 7.513942 7.703854 4.617157 4.117410 2.182131 3.431481 2.724863 9.010313 1.104442 7.354748 7.299351 8.610586 7.500072 7.660141 8.778076 5.568722 4.802763 3.755773 2.520139 9.361392 9.539913 9.451372 1.788037 1.781128 0.000000 C10H16OSi 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 0 0 0 164.19189999999998 AuxInfo=1/0/N:12,11,4,5,9,10,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SiOC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;;s6s8;s7s8;s2;s8;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6411764 0.4123518 0.3704474 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= 5886 NPrTT= 28740 LenC2= 5471 LenP2D= 17910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.17D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -754.281069232664 -754.385382997356 -0.104313764691 -754.599722640833 -0.214339643478 -754.609095387883 -0.009372747050 -754.623468080428 -0.014372692545 -754.623652211584 -0.000184131156 -754.623692703057 -0.000040491473 -754.623698540633 -0.000005837576 -754.623663319155 0.000035221477 -754.623663656433 -0.000000337277 -754.623663623478 0.000000032955 -754.623663765603 -0.000000142125 -754.623663773343 -0.000000007739 -754.623663773701 -0.000000000358 -754.623663773777 -0.000000000076 -754.623663773768 0.000000000009 -754.623663774 16 7.511302001265e+02 -3.317912132890e+03 1.038842069260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138114. IVT= 97914 IEndB= 97914 NGot= 2818572288 MDV= 2735520735 LenX= 2735520735 LenY= 2735494694 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048446. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 2.54D+02 9.68D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 5.23D+01 1.87D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 2.01D-01 6.00D-02. 84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 3.27D-05 8.41D-04. 44 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 4.50D-09 7.98D-06. 3 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 3.46D-13 7.70D-08. 2 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 2.34D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.565 3.063 130.857 0.570 -0.026 91.459 276.575 3.373 252.443 0.982 -0.164 138.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT827.500S 2017-07-17T17:03:41.000+02:00 -65.46321 -18.73690 -9.93379 -9.91039 -9.90134 -9.89656 -9.89413 -9.89341 -9.88846 -9.88775 -9.87214 -9.87210 -5.08213 -3.49498 -3.49153 -3.49120 -0.88963 -0.76703 -0.69088 -0.66382 -0.63920 -0.61251 -0.61010 -0.60277 -0.53642 -0.51536 -0.46188 -0.42678 -0.40440 -0.39320 -0.38430 -0.38110 -0.37018 -0.36799 -0.36150 -0.35647 -0.34994 -0.34764 -0.34537 -0.33333 -0.32421 -0.30819 -0.28652 -0.27832 -0.26000 -0.23226 -0.21750 -0.20826 -0.20733 -0.03442 -0.02960 0.03439 0.05395 0.07651 0.08284 0.10060 0.10589 0.10787 0.11507 0.13099 0.13812 0.15061 0.15140 0.15437 0.15702 0.16359 0.16734 0.17421 0.17794 0.18994 0.19721 0.19918 0.20738 0.21351 0.22065 0.23382 0.24415 0.25201 0.25353 0.26520 0.26615 0.27161 0.28072 0.30044 0.30761 0.31117 0.32911 0.33532 0.34558 0.35707 0.36728 0.37489 0.38983 0.39965 0.40741 0.41440 0.42434 0.42657 0.44029 0.44112 0.45594 0.46044 0.47206 0.48675 0.52320 0.53302 0.54935 0.56840 0.63504 0.64265 0.67456 0.70491 0.74688 0.77038 0.79768 0.81683 0.85067 0.85850 0.89644 0.90110 0.90549 0.93524 0.95893 0.98264 0.98722 1.00220 1.01364 1.04434 1.05736 1.08222 1.08421 1.08751 1.10671 1.11283 1.12585 1.15083 1.15467 1.17548 1.21114 1.26201 1.28056 1.34868 1.47705 1.64129 4.96848 5.07065 5.10044 5.60785 22.34700 22.50804 22.55661 22.57880 22.59932 22.61167 22.63087 22.67150 22.71439 22.79685 41.52282 142.96180 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 26 27 28 Si O C C C C C C C C C C H H H H H H H H H H H H H H H H 1.405788 -0.598397 -0.228397 -1.036061 -1.036308 -0.293077 -0.303484 0.431411 -0.380321 -0.389690 -0.487492 -0.807499 0.254292 0.239375 0.232911 0.239407 0.254239 0.232955 0.276279 0.217784 0.227206 0.227027 0.231199 0.203973 0.203965 0.224859 0.234748 0.223307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si O C C C C C C C C C C 1.405788 -0.598397 -0.228397 -0.309483 -0.309707 -0.016798 -0.085700 0.431411 -0.153115 -0.162662 0.151644 -0.124584 0.00000 -2.56814765e-01 -4.04365969e-01 2.50844104e-02 1.78565360e+02 3.06284433e+00 1.30857000e+02 5.69943258e-01 -2.64872965e-02 9.14592716e+01 -24.4760 -9.9864 -8.1079 -0.0023 -0.0023 -0.0021 5.9366 27.7551 49.6376 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 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|A|A|A|A|A|A|A|A|A -23.0907 27.7157 49.5909 70.3227 77.0308 99.6587 111.9025 122.7144 147.4302 155.4719 183.3952 242.0933 244.2433 261.3193 323.9829 353.6521 388.1467 396.2710 499.9119 563.9076 628.7680 634.3326 686.8649 694.7611 724.3018 789.6684 791.2177 805.0634 829.9095 862.4464 883.5722 901.7758 954.2585 984.8886 990.3363 1014.2530 1046.6715 1049.8077 1109.8345 1118.6730 1118.7050 1148.0447 1198.7257 1222.9213 1293.7239 1300.5374 1305.2464 1350.0702 1394.1394 1395.5837 1437.5095 1439.8376 1440.9239 1449.0079 1451.9309 1468.8288 1471.6437 1472.7232 1474.9858 1492.2099 1566.2704 1613.7377 2928.7693 2973.6296 2981.4294 2982.8301 3006.0051 3054.8635 3072.2391 3079.2642 3081.7968 3083.8316 3094.6870 3094.9290 3095.8193 3114.9888 3126.7551 3148.5356 1.0251 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