Gaussian 09 GINC-KIMIK2033 CBGUSER 000138080 EM64L-G09RevD.01 11-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 148.1925 0 1 AuxInfo=1/0/N:6,11,9,10,4,7,8,2,3,5,1/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,6.3,7.3,10.3/rA:25SiCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20200.inp" -scrdir="/scratch/" chk=000138080.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 000138080 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 12 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 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 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 R26 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 3 5 6 4 12 13 4 14 15 16 17 7 8 18 19 20 9 21 10 22 11 23 11 24 25 1.8923 1.8922 1.8494 1.7701 1.5616 1.0944 1.0924 1.5615 1.0923 1.0943 1.1009 1.097 1.395 1.395 1.0953 1.0955 1.0955 1.3948 1.0877 1.3948 1.0876 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 12 1 1 1 4 4 14 2 2 2 3 3 16 1 1 7 1 1 1 18 18 19 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 5 6 5 6 6 4 12 13 12 13 13 4 14 15 14 15 15 3 16 17 16 17 17 7 8 8 18 19 20 19 20 20 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 75.3665 114.7277 114.4569 114.745 114.4457 116.5448 87.9553 113.0786 116.0185 114.0277 115.0767 109.4518 87.9608 116.0102 113.3039 115.0553 113.8604 109.4254 95.5903 113.7104 113.9657 113.7163 113.9675 106.0222 119.5641 120.4397 119.9929 113.0061 112.4687 112.4898 106.078 106.0739 106.1731 120.0068 121.5467 118.4464 119.995 121.5655 118.4396 119.9972 120.0188 119.9839 120.0073 120.0165 119.9762 120.0008 119.994 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 3 3 6 6 2 2 2 3 3 3 5 5 5 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 8 8 1 1 7 7 5 5 21 21 5 5 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 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 12 13 4 12 13 4 12 13 4 14 15 4 14 15 4 14 15 7 8 7 8 7 8 18 19 20 18 19 20 18 19 20 3 16 17 3 16 17 3 16 17 2 16 17 2 16 17 2 16 17 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 24.625 -90.6948 141.658 135.4821 20.1623 -107.4849 -85.9302 158.7501 31.1028 -24.6264 -141.6363 90.5485 -135.4626 107.5275 -20.2876 85.9424 -31.0676 -158.8827 60.0018 -119.3412 144.6081 -34.7349 -77.6936 102.9635 42.3962 162.4753 -77.693 -41.9732 78.106 -162.0624 -179.7959 -59.7168 60.1149 -29.3981 89.5735 -148.7503 85.0293 -155.9991 -34.3229 -147.2971 -28.3255 93.3507 29.3995 -89.5674 148.7502 147.2875 28.3206 -93.3618 -85.2524 155.7807 34.0983 -179.3341 0.5231 0.0119 179.869 179.3408 -0.6748 0.0007 179.9851 -0.0171 179.9597 -179.8786 0.0982 -0.0081 179.9901 -179.993 0.0052 0.0096 -179.9985 -179.9671 0.0247 0.0029 -179.9889 -179.9952 0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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= 4637 LenP2D= 15671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.00D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00178 0.00225 0.01433 0.01587 0.02124 0.02154 0.02157 0.02160 0.02164 0.02173 0.02234 0.02515 0.02757 0.03460 0.03932 0.04333 0.05017 0.05139 0.05320 0.05775 0.06164 0.06342 0.06573 0.06945 0.07073 0.07477 0.08124 0.09664 0.10482 0.13089 0.15544 0.15826 0.16002 0.16006 0.16045 0.16484 0.16786 0.18639 0.19877 0.21050 0.21682 0.22019 0.22186 0.23021 0.23767 0.24687 0.26638 0.29695 0.33697 0.34061 0.34153 0.34261 0.34354 0.34477 0.34547 0.34651 0.35233 0.35250 0.35267 0.35277 0.35634 0.37787 0.42557 0.43994 0.45914 0.46651 0.47634 0.49308 RFO step: Lambda=-5.56345951D-08. 1 2 3 0.00176706 0.00000326 0.00000000 0.00000312 0.00000019 0.00000019 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 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 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.66422 3.66504 3.61485 3.61126 2.98232 2.08976 2.08415 2.98220 2.08413 2.08979 2.08993 2.08794 2.68760 2.69036 2.08820 2.08936 2.08935 2.67298 2.07360 2.67014 2.07542 2.67149 2.07168 2.67373 2.07162 2.07139 1.35205 2.06571 1.99958 2.06541 1.99798 1.92616 1.54068 1.94965 2.09089 1.95058 2.02264 1.89023 1.54045 2.09173 1.94860 2.02301 1.95011 1.89058 1.75412 1.92021 1.99610 1.92023 1.99624 1.87507 2.12771 2.09901 2.05647 1.92078 1.94432 1.94549 1.88118 1.88124 1.88847 2.11556 2.09267 2.07496 2.11651 2.09239 2.07429 2.09556 2.09304 2.09459 2.09474 2.09364 2.09480 2.08753 2.09817 2.09749 0.27717 -1.69123 2.35562 2.29534 0.32694 -1.90939 -1.66731 2.64748 0.41114 -0.27718 -2.35616 1.69046 -2.29569 1.90851 -0.32805 1.66915 -0.40983 -2.64640 2.36164 -0.78073 -2.33984 0.80097 0.00950 -3.13287 0.74126 2.82675 -1.34505 -0.77545 1.31004 -2.86176 3.12554 -1.07216 1.03923 -0.34041 1.68393 -2.48734 1.62711 -2.63174 -0.51983 -2.47930 -0.45496 1.65695 0.34033 -1.68399 2.48716 2.48015 0.45583 -1.65620 -1.62587 2.63299 0.52096 3.14045 -0.00164 -0.00038 3.14071 -3.14062 0.00166 0.00022 -3.14069 0.00019 -3.14134 -3.14091 0.00075 0.00013 -3.14137 3.14105 -0.00045 0.00018 -3.14138 -3.14148 0.00014 -0.00034 3.14123 3.14116 -0.00046 0.00000 -0.00002 -0.00003 0.00004 0.00002 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00009 0.00002 0.00001 0.00011 0.00001 0.00001 0.00006 -0.00001 -0.00003 -0.00003 -0.00002 0.00015 -0.00011 0.00000 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00052 0.00018 0.00036 -0.00023 0.00013 0.00013 -0.00036 0.00020 -0.00006 0.00006 0.00002 0.00008 -0.00033 0.00039 -0.00016 0.00000 0.00003 -0.00005 0.00008 -0.00011 0.00003 -0.00005 0.00009 -0.00039 0.00037 0.00002 -0.00015 0.00006 0.00015 -0.00012 0.00007 -0.00001 -0.00007 0.00001 0.00005 0.00003 0.00003 -0.00007 0.00001 0.00006 -0.00007 -0.00004 0.00001 0.00003 0.00004 -0.00003 -0.00001 -0.00024 -0.00017 -0.00003 0.00017 0.00023 0.00038 0.00001 0.00008 0.00022 0.00023 0.00047 0.00032 0.00081 0.00104 0.00089 0.00046 0.00069 0.00054 -0.00181 -0.00139 -0.00187 -0.00146 -0.00170 -0.00128 0.00450 0.00429 0.00442 0.00450 0.00429 0.00442 0.00406 0.00385 0.00397 0.00030 0.00034 0.00044 -0.00004 0.00000 0.00010 -0.00001 0.00003 0.00013 -0.00032 -0.00039 -0.00050 -0.00069 -0.00077 -0.00088 -0.00078 -0.00085 -0.00096 0.00041 0.00053 0.00000 0.00012 -0.00047 -0.00052 -0.00007 -0.00012 0.00005 0.00008 -0.00007 -0.00004 0.00011 -0.00005 0.00016 0.00000 -0.00001 -0.00002 -0.00005 -0.00006 -0.00006 -0.00005 0.00009 0.00010 0.00000 -0.00009 -0.00006 0.00004 -0.00002 0.00001 -0.00001 0.00009 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 0.00017 -0.00020 0.00002 0.00000 -0.00004 -0.00005 0.00022 -0.00011 0.00000 -0.00004 -0.00001 -0.00004 -0.00018 0.00009 -0.00003 0.00012 0.00004 0.00006 -0.00004 -0.00001 0.00004 -0.00007 0.00002 0.00014 -0.00016 0.00002 -0.00006 0.00009 -0.00006 -0.00001 0.00001 0.00003 0.00001 -0.00006 0.00005 -0.00003 -0.00006 0.00009 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00006 -0.00006 -0.00016 0.00000 -0.00001 -0.00011 -0.00010 -0.00011 -0.00021 0.00007 0.00018 0.00019 -0.00016 -0.00005 -0.00004 -0.00012 -0.00001 0.00000 -0.00005 -0.00014 0.00015 0.00006 0.00013 0.00003 0.00096 0.00096 0.00102 0.00095 0.00096 0.00101 0.00097 0.00097 0.00103 0.00008 0.00014 0.00013 0.00030 0.00036 0.00035 0.00025 0.00031 0.00030 -0.00007 -0.00007 -0.00008 -0.00031 -0.00031 -0.00032 -0.00017 -0.00017 -0.00018 0.00009 -0.00015 0.00018 -0.00006 0.00009 0.00004 0.00000 -0.00005 -0.00019 -0.00018 0.00004 0.00006 -0.00016 0.00001 -0.00012 0.00005 0.00002 0.00004 0.00001 0.00003 0.00016 0.00013 -0.00001 -0.00004 -0.00010 0.00000 -0.00005 0.00005 0.00009 0.00002 0.00000 0.00015 0.00001 -0.00003 -0.00003 -0.00002 0.00011 -0.00010 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00009 -0.00035 -0.00002 0.00037 -0.00023 0.00009 0.00008 -0.00014 0.00008 -0.00007 0.00003 0.00001 0.00003 -0.00050 0.00049 -0.00019 0.00012 0.00008 0.00001 0.00004 -0.00012 0.00007 -0.00012 0.00011 -0.00025 0.00020 0.00004 -0.00021 0.00015 0.00009 -0.00013 0.00008 0.00002 -0.00006 -0.00005 0.00010 0.00001 -0.00003 0.00002 0.00000 0.00008 -0.00008 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00030 -0.00024 -0.00019 0.00017 0.00023 0.00027 -0.00009 -0.00003 0.00002 0.00030 0.00065 0.00051 0.00064 0.00099 0.00085 0.00034 0.00068 0.00054 -0.00186 -0.00153 -0.00172 -0.00140 -0.00157 -0.00125 0.00546 0.00525 0.00544 0.00545 0.00525 0.00543 0.00503 0.00482 0.00500 0.00038 0.00048 0.00058 0.00025 0.00035 0.00045 0.00023 0.00033 0.00043 -0.00039 -0.00047 -0.00059 -0.00100 -0.00108 -0.00120 -0.00095 -0.00103 -0.00115 0.00050 0.00038 0.00018 0.00006 -0.00039 -0.00048 -0.00008 -0.00017 -0.00014 -0.00010 -0.00003 0.00002 -0.00006 -0.00004 0.00003 0.00005 0.00000 0.00002 -0.00004 -0.00003 0.00010 0.00008 0.00008 0.00006 3.66412 3.66504 3.61481 3.61130 2.98241 2.08978 2.08415 2.98235 2.08414 2.08976 2.08990 2.08792 2.68771 2.69026 2.08821 2.08938 2.08935 2.67295 2.07357 2.67017 2.07543 2.67152 2.07169 2.67370 2.07161 2.07140 1.35214 2.06536 1.99956 2.06578 1.99776 1.92625 1.54076 1.94951 2.09097 1.95052 2.02266 1.89025 1.54048 2.09123 1.94908 2.02282 1.95022 1.89066 1.75413 1.92025 1.99598 1.92030 1.99612 1.87519 2.12747 2.09921 2.05651 1.92057 1.94447 1.94558 1.88105 1.88132 1.88848 2.11550 2.09262 2.07506 2.11651 2.09236 2.07431 2.09557 2.09312 2.09450 2.09471 2.09366 2.09482 2.08757 2.09813 2.09749 0.27687 -1.69147 2.35543 2.29551 0.32717 -1.90912 -1.66740 2.64745 0.41116 -0.27688 -2.35551 1.69097 -2.29505 1.90950 -0.32720 1.66948 -0.40915 -2.64586 2.35978 -0.78227 -2.34157 0.79957 0.00793 -3.13412 0.74672 2.83200 -1.33962 -0.76999 1.31529 -2.85633 3.13056 -1.06734 1.04423 -0.34003 1.68441 -2.48676 1.62736 -2.63139 -0.51938 -2.47906 -0.45462 1.65738 0.33994 -1.68446 2.48658 2.47916 0.45475 -1.65740 -1.62682 2.63196 0.51981 3.14094 -0.00126 -0.00020 3.14078 -3.14101 0.00117 0.00015 -3.14086 0.00004 -3.14143 -3.14094 0.00076 0.00007 -3.14141 3.14108 -0.00040 0.00018 -3.14137 -3.14153 0.00011 -0.00024 3.14131 3.14124 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.009743 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.971830e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 3 5 6 4 12 13 4 14 15 16 17 7 8 18 19 20 9 21 10 22 11 23 11 24 25 1.939 1.9395 1.9129 1.911 1.5782 1.1059 1.1029 1.5781 1.1029 1.1059 1.1059 1.1049 1.4222 1.4237 1.105 1.1056 1.1056 1.4145 1.0973 1.413 1.0983 1.4137 1.0963 1.4149 1.0963 1.0961 -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 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 2 2 2 3 3 5 1 1 1 4 4 12 1 1 1 4 4 14 2 2 2 3 3 16 1 1 7 1 1 1 18 18 19 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 5 6 5 6 6 4 12 13 12 13 13 4 14 15 14 15 15 3 16 17 16 17 17 7 8 8 18 19 20 19 20 20 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 77.4667 118.3562 114.5674 118.339 114.476 110.3606 88.2747 111.7069 119.799 111.7601 115.8887 108.3025 88.2611 119.8473 111.6463 115.9098 111.733 108.3225 100.5037 110.0201 114.3679 110.0211 114.3762 107.4338 121.9089 120.2642 117.8269 110.0524 111.4016 111.4686 107.7836 107.7869 108.2013 121.2124 119.9011 118.8864 121.2669 119.8851 118.848 120.067 119.9221 120.0109 120.02 119.9567 120.0233 119.6069 120.216 120.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 3 3 6 6 2 2 2 3 3 3 5 5 5 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 8 8 1 1 7 7 5 5 21 21 5 5 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 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 12 13 4 12 13 4 12 13 4 14 15 4 14 15 4 14 15 7 8 7 8 7 8 18 19 20 18 19 20 18 19 20 3 16 17 3 16 17 3 16 17 2 16 17 2 16 17 2 16 17 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 15.8807 -96.9002 134.9673 131.5133 18.7324 -109.4001 -95.5298 151.6894 23.5569 -15.8814 -134.9983 96.8561 -131.5333 109.3498 -18.7958 95.6351 -23.4817 -151.6273 135.3119 -44.7328 -134.0632 45.8921 0.5444 -179.5003 42.471 161.9608 -77.0659 -44.4298 75.0599 -163.9668 179.0802 -61.4301 59.5432 -19.5038 96.4821 -142.5141 93.2264 -150.7876 -29.7838 -142.0532 -26.0673 94.9365 19.4994 -96.4858 142.5039 142.1024 26.1172 -94.8932 -93.1557 150.8591 29.8487 179.9344 -0.0941 -0.0219 179.9496 -179.9443 0.0949 0.0128 -179.948 0.0106 -179.9853 -179.9611 0.0429 0.0076 -179.9871 179.9688 -0.0259 0.0103 -179.988 -179.9937 0.008 -0.0193 179.9791 179.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1925 AuxInfo=1/0/N:6,11,9,10,4,7,8,2,3,5,1/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,6.3,7.3,10.3/rA:25SiCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.892323 0.000000 1.892238 2.313487 0.000000 2.410126 1.561632 1.561545 0.000000 1.849370 3.151011 3.151244 3.976051 0.000000 1.770103 3.080209 3.079943 3.358111 3.078853 0.000000 2.812829 3.664003 4.348818 4.856972 1.395002 3.773734 0.000000 2.824913 4.199236 3.494687 4.691136 1.394968 4.001486 2.416098 0.000000 4.118490 4.962098 5.493070 6.129049 2.416094 5.053083 1.394768 2.789863 0.000000 4.126715 5.369491 4.845111 5.998553 2.415969 5.225260 2.789625 1.394823 2.415969 0.000000 4.639064 5.685610 5.696973 6.615283 2.789782 5.662563 2.415852 2.416020 1.394856 1.394854 0.000000 2.530223 1.094352 2.794266 2.242325 3.199792 3.995166 3.546400 4.145029 4.674895 5.143896 5.366247 0.000000 2.566683 1.092415 3.274210 2.253472 3.829909 3.238552 4.057425 5.036453 5.380638 6.152599 6.296641 1.785275 0.000000 2.566431 3.273970 1.092324 2.253067 3.830285 3.237875 5.121534 3.964621 6.231653 5.321864 6.315036 3.866849 4.117763 0.000000 2.533063 2.794525 1.094299 2.240170 3.204661 3.997205 4.403556 3.243272 5.362751 4.459564 5.385873 2.857638 3.867111 1.784865 0.000000 2.883628 2.243537 2.243531 1.100944 4.659725 3.226165 5.517615 5.434825 6.855296 6.788882 7.403915 3.139771 2.515340 2.514941 3.137724 0.000000 3.403718 2.243651 2.243596 1.097050 4.775056 4.455147 5.619267 5.375749 6.814986 6.615740 7.248496 2.522970 2.863912 2.863607 2.519263 1.755653 0.000000 2.418356 3.210700 3.207695 3.143656 4.029643 1.095306 4.748487 4.926551 6.073597 6.213725 6.702211 4.261298 3.216456 3.210797 4.259590 2.662243 4.194511 0.000000 2.411542 4.018907 3.479252 4.108364 3.341335 1.095484 4.161265 3.948681 5.281500 5.115547 5.685086 4.869860 4.301256 3.361123 4.329151 3.971660 5.185447 1.750540 0.000000 2.411798 3.476282 4.017884 4.104977 3.344666 1.095462 3.632369 4.441542 4.872424 5.502008 5.681488 4.324386 3.356895 4.300189 4.872161 3.967084 5.181914 1.750475 1.751757 0.000000 2.956243 3.436389 4.646761 4.820210 2.171856 3.683483 1.087731 3.412043 2.138659 3.877067 3.390894 3.393183 3.536868 5.470239 4.861279 5.372711 5.596181 4.556473 4.277315 3.303769 0.000000 2.977129 4.399875 3.097816 4.517554 2.171885 4.090970 3.412017 1.087569 3.877140 2.138502 3.390822 4.447038 5.335736 3.330832 2.783077 5.220178 5.151312 4.883091 3.898443 4.755358 4.328867 0.000000 4.966947 5.617315 6.432495 6.916169 3.400481 5.784015 2.154258 3.875996 1.086133 3.400124 2.153966 5.280498 5.878683 7.214153 6.330056 7.616032 7.581865 6.783482 6.074399 5.433026 2.456321 4.963245 0.000000 4.979166 6.248437 5.428224 6.709849 3.400382 6.049914 3.875765 2.154289 3.400079 1.086140 2.153888 6.006460 7.099030 5.775062 4.928978 7.509673 7.261547 7.005532 5.816169 6.413494 4.963180 2.456149 4.296827 0.000000 5.725093 6.727117 6.740445 7.671559 3.875823 6.713160 3.399995 3.400208 2.153997 2.154114 1.086041 6.342690 7.319890 7.341842 6.364841 8.480244 8.266003 7.764970 6.690727 6.685810 4.283350 4.283323 2.480581 2.480639 0.000000 2.0521098 0.5763401 0.5509813 -9.89887 -9.88859 -9.88365 -9.86650 -9.85824 -9.85794 -5.04123 -3.45170 -3.45108 -3.45058 -0.77958 -0.71665 -0.67720 -0.67476 -0.63854 -0.57453 -0.54343 -0.54267 -0.51708 -0.46982 -0.42869 -0.40369 -0.40067 -0.39692 -0.38161 -0.37455 -0.36401 -0.35281 -0.33370 -0.33160 -0.32699 -0.30020 -0.29585 -0.28196 -0.26512 -0.23664 -0.22700 -0.22209 -0.21403 -0.03715 -0.03330 0.04149 0.05892 0.07440 0.09527 0.10547 0.11407 0.12620 0.13214 0.13739 0.13911 0.15034 0.15142 0.15427 0.17160 0.18017 0.19997 0.21119 0.21399 0.21975 0.22544 0.23328 0.24234 0.25100 0.25595 0.26553 0.26753 0.28283 0.28779 0.29100 0.29737 0.30545 0.31207 0.33843 0.34866 0.35275 0.37209 0.38009 0.38351 0.39116 0.39574 0.40793 0.42938 0.43611 0.44103 0.45036 0.45738 0.45915 0.46536 0.47064 0.48532 0.52546 0.55245 0.56677 0.58364 0.59754 0.62198 0.63962 0.66015 0.67621 0.76144 0.77444 0.85456 0.90198 0.91038 0.92800 0.93612 0.94098 0.95572 0.97449 1.02298 1.03201 1.06221 1.07631 1.10310 1.12002 1.13294 1.14222 1.16183 1.19753 1.21101 1.22737 1.26223 1.33153 1.36127 1.49238 5.02275 5.09936 5.16482 5.65345 22.36029 22.55200 22.55958 22.57717 22.62115 22.62772 22.67612 22.68923 22.69135 22.80985 143.02552 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 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 C 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 1.22053 0.89624 1.08447 0.81035 0.24321 1.97607 1.97556 1.97791 0.00896 0.00962 0.00854 0.46508 0.44991 0.46814 0.06341 0.16622 0.10679 1.17421 0.81427 0.70306 0.76683 0.87956 0.88844 0.93750 0.18937 0.24225 0.22197 1.17421 0.81427 0.70221 0.76991 0.88234 0.92908 0.89612 0.20142 0.19796 0.26349 1.17431 0.81432 0.71920 0.62295 0.87694 0.86274 0.90593 0.09289 0.12932 0.23264 1.17431 0.81398 0.73070 0.61758 0.97861 0.89680 0.76998 0.04368 -0.08545 0.18810 1.17403 0.81432 0.70871 0.82359 0.92749 0.93554 0.96244 0.22783 0.24589 0.25406 1.17437 0.81400 0.75350 0.52740 0.92157 0.92520 0.77981 0.01718 0.20364 0.22148 1.17437 0.81401 0.75459 0.52413 0.92331 0.92540 0.77671 0.03169 0.17356 0.24177 1.17438 0.81408 0.75539 0.50989 0.92649 0.91983 0.77723 0.03848 0.09313 0.23349 1.17438 0.81408 0.75534 0.50916 0.92572 0.92268 0.77523 0.02201 0.12721 0.21518 1.17439 0.81411 0.75615 0.52073 0.94094 0.90601 0.77642 0.15083 -0.00894 0.21160 0.51057 0.24418 0.51653 0.24628 0.51657 0.24633 0.51111 0.24488 0.51559 0.26113 0.52013 0.23838 0.50436 0.24264 0.50422 0.23949 0.50473 0.24090 0.52256 0.24319 0.52197 0.23477 0.52125 0.24768 0.52121 0.24733 0.52085 0.24539 -0.3192 0.4360 -0.6862 0.8734 -70.3113 -70.2691 -75.8076 1.5863 -3.1257 1.3800 1.8180 1.8602 -3.6783 1.5863 -3.1257 1.3800 -75.9076 -2.7780 7.4513 -27.2151 -0.1617 2.5123 -11.6580 -4.2043 2.8407 -6.9726 -2149.1961 -487.8187 -405.1291 12.8045 -28.7735 3.1792 15.4702 15.3208 3.1393 -455.0731 -466.3041 -154.1242 8.7704 3.4401 -13.2723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1925 AuxInfo=1/0/N:6,11,9,10,4,7,8,2,3,5,1/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,6.3,7.3,10.3/rA:25SiCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.939022 0.000000 1.939457 2.426752 0.000000 2.462962 1.578176 1.578114 0.000000 1.912897 3.307918 3.307996 4.084409 0.000000 1.910994 3.239274 3.237980 3.640351 3.139235 0.000000 2.925388 4.489421 4.482436 5.322209 1.422218 3.380435 0.000000 2.903636 3.748958 3.756861 4.469768 1.423677 4.470654 2.437191 0.000000 4.249087 5.676131 5.670018 6.550537 2.471525 4.781908 1.414481 2.820226 0.000000 4.233283 5.107767 5.113045 5.875738 2.472149 5.607460 2.821383 1.412975 2.444745 0.000000 4.772550 5.935637 5.934663 6.786817 2.859776 5.738067 2.450094 2.449239 1.413690 1.414878 0.000000 2.562983 1.105856 2.970068 2.237755 3.349435 4.134743 4.626823 3.372501 5.618834 4.636626 5.626333 0.000000 2.664896 1.102885 3.366101 2.286246 4.043560 3.414120 5.040919 4.606665 6.246464 5.899471 6.615618 1.790330 0.000000 2.665880 3.366476 1.102872 2.286433 4.043802 3.412795 5.030457 4.617583 6.237025 5.907137 6.614049 4.031927 4.168353 0.000000 2.562568 2.969108 1.105867 2.237365 3.348481 4.133005 4.617182 3.382650 5.609948 4.643049 5.624016 3.129914 4.030895 1.790555 0.000000 2.982426 2.215582 2.215541 1.105944 4.812347 3.578385 5.906140 5.403844 7.223739 6.816792 7.618183 3.098249 2.481422 2.481889 3.098181 0.000000 3.430502 2.269429 2.269475 1.104890 4.830781 4.741393 6.160621 4.933822 7.294083 6.287911 7.351711 2.499340 2.915047 2.915079 2.499194 1.782159 0.000000 2.514180 3.327533 3.338515 3.447243 4.092806 1.105027 4.472069 5.334201 5.879115 6.559891 6.792645 4.372328 3.319359 3.339157 4.382887 3.055472 4.533174 0.000000 2.533047 4.166538 3.600057 4.359538 3.374984 1.105641 3.336560 4.736282 4.656194 5.745193 5.715465 5.006686 4.471814 3.527880 4.403223 4.307635 5.438284 1.786011 0.000000 2.533952 3.619679 4.170731 4.376681 3.360322 1.105636 3.317688 4.720620 4.634967 5.725975 5.694037 4.419649 3.555184 4.474266 5.006593 4.329240 5.455908 1.786044 1.791241 0.000000 3.055284 4.724384 4.713256 5.516389 2.186939 2.837172 1.097299 3.438350 2.168962 3.918548 3.436338 5.083006 5.122581 5.105335 5.068909 5.908865 6.471641 3.935456 2.647846 2.630392 0.000000 3.017292 3.377518 3.394234 3.936907 2.188876 4.831746 3.438916 1.098262 3.918353 2.167981 3.436507 2.809698 4.329323 4.351470 2.834317 4.974654 4.188109 5.531111 5.216056 5.203344 4.357095 0.000000 5.104638 6.598412 6.589330 7.488459 3.460468 5.313318 2.179365 3.916504 1.096288 3.439637 2.179608 6.610095 7.084419 7.070047 6.597549 8.084379 8.287346 6.416696 5.062881 5.041520 2.491435 5.014642 0.000000 5.081375 5.713173 5.722004 6.416186 3.461335 6.594391 3.917625 2.178352 3.439498 1.096253 2.180781 5.077467 6.534137 6.547100 5.089233 7.429596 6.661826 7.499046 6.765980 6.746870 5.014800 2.490312 4.347616 0.000000 5.868668 6.991305 6.990049 7.852211 3.955910 6.790059 3.444573 3.443410 2.181680 2.182333 1.096134 6.620084 7.655845 7.653766 6.617411 8.702938 8.375830 7.857563 6.719954 6.697647 4.340287 4.339970 2.513658 2.514388 0.000000 1.9402416 0.5775975 0.4886928 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 4613 LenP2D= 15485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.04D-03 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 -677.881461506028 -677.986155232488 -0.104693726460 -678.203556212823 -0.217400980335 -678.206868744208 -0.003312531385 -678.210364927004 -0.003496182796 -678.210716147459 -0.000351220455 -678.210739588276 -0.000023440818 -678.210740889150 -0.000001300873 -678.210751740548 -0.000010851398 -678.210751948927 -0.000000208379 -678.210751907670 0.000000041256 -678.210751971173 -0.000000063503 -678.210751972624 -0.000000001451 -678.210751972702 -0.000000000078 -678.210751972699 0.000000000003 -678.210751972701 -0.000000000003 -678.210751973 16 6.760381407992e+02 -2.935769379567e+03 9.094566186278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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. -1.25574001e-01 1.71517863e-01 -2.69981025e-01 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011570000 -0.030185754 0.046884038 0.012681316 0.025998489 0.000480348 0.012204124 -0.012110373 -0.023019405 -0.007860939 -0.008992897 0.015333122 0.012008213 0.004336239 -0.008069008 0.014032846 0.027554366 -0.045074386 -0.005999037 0.009903325 0.003442151 -0.003764347 -0.010546742 -0.003138092 -0.006980448 0.010375093 0.004859275 -0.006650133 -0.010952960 -0.002224816 -0.012796086 -0.001271582 0.001622782 -0.001166441 -0.003596122 0.004166776 0.004506901 0.007789126 0.006917591 0.004699571 -0.009694113 -0.003589235 -0.001148123 -0.002179398 0.005395817 -0.002193024 0.002978111 -0.005037476 0.002733376 -0.002689095 0.004488509 0.006908510 -0.000639184 0.001476354 -0.002940014 -0.003003955 -0.005955960 -0.002884024 0.006957114 -0.000403857 0.004884141 0.005097558 0.001137755 0.005639103 -0.003931557 -0.001861077 -0.003944574 0.005339876 0.002499880 -0.003489670 -0.005972361 -0.001344262 -0.006911241 -0.000563206 0.001013177 0.046884038 0.011608872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -678.233152739859 -678.233159680117 -0.000006940258 -678.233159637205 0.000000042912 -678.233159699789 -0.000000062584 -678.233159702739 -0.000000002950 -678.233159703250 -0.000000000510 -678.233159703256 -0.000000000007 -678.233159703 7 6.750996601169e+02 -2.901212006762e+03 8.926354067758e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.433718 -9.907373 -9.906158 -9.905945 -9.905843 -9.905627 -9.896609 -9.893931 -9.874327 -9.870702 -9.870601 -5.055404 -3.465980 -3.465600 -3.465571 -0.770065 -0.707801 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1.193399 1.217195 1.286522 1.360983 1.382958 1.482060 4.922491 5.081682 5.111743 5.602911 22.341285 22.551634 22.556968 22.563176 22.609868 22.612259 22.655988 22.679102 22.683247 22.779916 142.959902 92.155042 15.956093 15.955047 15.955635 15.955809 15.955692 15.955502 15.960063 15.955861 15.957063 15.957166 13.055638 12.089635 12.097943 12.090670 1.482804 1.324128 1.601722 1.603808 1.322652 1.357824 1.447793 1.480815 1.353210 1.001197 1.250461 1.074402 1.180328 1.281234 1.204912 1.192126 0.926383 1.025092 0.968690 1.334282 0.950738 1.354020 1.216228 1.139285 1.393921 1.214426 1.450945 1.130219 1.233324 1.344918 1.366106 1.325082 1.117703 1.154262 1.240219 1.235349 1.493862 1.409052 1.171124 1.116768 1.201799 1.141591 0.853366 1.275645 1.289755 1.232289 1.214468 1.063386 1.296175 1.094235 1.534377 1.100227 1.320187 1.143497 1.226142 1.242563 1.368797 1.216608 1.341776 1.362157 1.169632 1.353361 1.145451 1.643603 1.386728 1.474490 1.754287 1.566020 1.640124 1.752502 1.525320 2.047640 1.762092 2.305990 1.426865 1.475695 2.191784 2.537943 2.391853 1.797280 1.605480 1.800298 2.275383 2.036268 2.350698 2.175067 2.142348 3.007374 2.002109 2.092327 2.784897 2.272830 2.586170 3.001654 3.036012 2.957521 3.028333 3.029780 2.953474 2.972142 2.973418 3.056275 2.569633 2.614757 2.618571 2.611512 2.592051 2.628894 2.551551 2.597982 2.675852 2.635469 2.688023 2.726837 2.689419 2.890943 9.622692 9.729923 9.747383 22.174571 57.406665 57.406739 57.408695 57.409744 57.394310 57.398758 57.390932 57.378593 57.393785 57.380804 369.840038 6.750996601169D+02 PT2939.500S 2017-07-11T18:03:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Si C C C C C C C C C C H H H H H H H H H H H H H H 1.319431 -0.817476 -0.831003 -0.431231 -0.128293 -1.073901 -0.338151 -0.339539 -0.242387 -0.240990 -0.242240 0.245243 0.237193 0.237100 0.244012 0.223276 0.241494 0.252999 0.256292 0.254374 0.234247 0.243263 0.231075 0.231452 0.233761 0.00000 -9.90563 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0.08006 0.01785 -0.00163 -0.50497 -0.00392 0.00037 0.10041 -0.01586 -0.18002 -0.00343 0.13324 0.35526 -0.01473 2.99616 0.54075 0.01941 -0.01617 0.00244 -0.38784 -0.19800 -0.04002 -0.78515 0.23697 -0.14052 -0.02501 0.00737 0.01383 0.24988 -0.01522 -1.09892 -1.42031 -2.36190 2.61958 0.41276 0.26986 -0.06324 -0.22045 -0.04355 -0.30203 -0.39270 0.25289 0.00023 0.03918 0.60321 1.14403 -0.14093 -0.02253 0.00784 -0.00065 -0.86541 -1.73927 -0.02280 -0.53264 1.73678 -0.11148 1.62272 1.72600 -2.09068 1.05128 -0.35554 -2.17706 0.00068 -0.02674 -0.00818 0.02283 -0.10733 -0.02049 -0.10084 0.06885 0.00814 0.00013 0.05009 0.01833 0.01588 -0.03420 0.00319 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 C 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 0.74957 1.22052 0.89668 1.08476 0.80770 0.30916 1.97463 1.97481 1.97421 0.00987 0.00999 0.01057 0.44897 0.44528 0.43209 0.05759 0.13528 0.16389 1.17428 0.81427 0.70333 0.77659 0.87323 0.88133 0.91802 0.22464 0.24503 0.20248 1.17428 0.81427 0.70337 0.77636 0.86933 0.92374 0.87937 0.21402 0.21861 0.23870 1.17435 0.81434 0.72002 0.61630 0.87661 0.89016 0.85946 0.09212 0.21581 0.14344 1.17441 0.81402 0.72940 0.65326 0.95037 0.84446 0.79566 0.06457 -0.01917 0.10643 1.17416 0.81441 0.70387 0.83162 0.91064 0.92496 0.91644 0.25424 0.26939 0.25381 1.17442 0.81401 0.75287 0.56845 0.91500 0.87109 0.81265 -0.02816 0.21780 0.23528 1.17442 0.81403 0.75323 0.55949 0.92087 0.86695 0.81089 0.05193 0.18712 0.20941 1.17442 0.81413 0.75521 0.52123 0.92269 0.86672 0.81260 0.04802 0.13080 0.18242 1.17442 0.81413 0.75503 0.52395 0.91645 0.87007 0.81511 0.00324 0.15866 0.20303 1.17443 0.81415 0.75615 0.53859 0.93766 0.85533 0.80532 0.13951 0.06538 0.15042 0.50802 0.26161 0.51062 0.24100 0.51062 0.24123 0.50801 0.26153 0.51386 0.27019 0.51644 0.25065 0.50293 0.25095 0.50299 0.25372 0.50298 0.25405 0.51845 0.24649 0.51772 0.25464 0.51620 0.25828 0.51620 0.25785 0.51604 0.25535 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 C C C C C C C C C C H H H H H H H H H H H H H H 1.294448 -0.813212 -0.812043 -0.402617 -0.113432 -1.053531 -0.333420 -0.348336 -0.228228 -0.234088 -0.236944 0.230374 0.248378 0.248147 0.230460 0.215957 0.232909 0.246120 0.243293 0.242964 0.235069 0.227648 0.225522 0.225948 0.228613 0.00000 -1.05514911e-01 9.32398019e-02 -6.33031216e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2682 0.2370 -0.1609 0.3924 -69.4631 -72.3148 -75.2709 0.8733 -0.8598 -4.6745 2.8865 0.0348 -2.9212 0.8733 -0.8598 -4.6745 -79.5617 -6.5355 5.5672 -21.5875 2.3464 0.5912 -16.1190 -3.8629 6.1979 8.3344 -2269.5716 -552.6638 -413.0647 49.4633 -10.1962 30.2899 99.5956 3.8597 107.3115 -491.6612 -483.6959 -154.6422 10.1218 11.7948 8.2636 0 -678.2331597 9.391E-9 2.29E-5 2.146029,0.0258449,-2.1718739,0.6492751,-0.6392597,-3.4753415 C01[X(C10H14Si1)] -0.1055149 0.0932398 -0.0633031 @ -0.000068355 -0.000070803 0.000017759 -0.000009885 0.000030032 0.000003336 -0.000048872 -0.000028934 0.000001029 0.000089555 -0.000000175 0.000002360 0.000013027 -0.000054353 0.000014081 0.000013846 0.000042654 0.000000995 -0.000022902 0.000061793 -0.000015350 -0.000002894 0.000022641 -0.000010613 0.000019656 0.000006104 -0.000004415 -0.000001094 -0.000001354 0.000001591 0.000006081 -0.000008510 0.000000537 0.000004797 -0.000010784 0.000012338 -0.000007662 0.000002772 -0.000009445 0.000000789 0.000038854 -0.000006217 0.000009111 -0.000004259 -0.000009550 -0.000009463 -0.000003193 0.000003601 -0.000021698 -0.000000890 -0.000002559 -0.000001791 -0.000024449 -0.000002728 -0.000000767 0.000019252 -0.000009183 0.000019388 0.000009294 0.000013262 0.000011483 -0.000021752 0.000002913 0.000020863 -0.000008290 -0.000009304 -0.000009830 -0.000000423 0.000008026 -0.000001042 -0.000002025 -0.000006127 -0.000002341 0.000006799 0.000003661 148.1925 AuxInfo=1/0/N:6,11,9,10,4,7,8,2,3,5,1/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,6.3,7.3,10.3/rA:25SiCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000138080 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.1925 0 1 AuxInfo=1/0/N:6,11,9,10,4,7,8,2,3,5,1/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,6.3,7.3,10.3/rA:25SiCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21358.inp" -scrdir="/scratch/" chk=000138080-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138080 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 12 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 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 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| 0.000242 0.000060 0.034243 0.011099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.983034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.2437652002 146 332 146 44 44 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 0 148.1925 AuxInfo=1/0/N:6,11,9,10,4,7,8,2,3,5,1/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,6.3,7.3,10.3/rA:25SiCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.939021 0.000000 1.939457 2.426752 0.000000 2.462962 1.578176 1.578113 0.000000 1.912897 3.307918 3.307996 4.084408 0.000000 1.910994 3.239274 3.237980 3.640351 3.139235 0.000000 2.925388 4.489420 4.482436 5.322208 1.422218 3.380435 0.000000 2.903636 3.748959 3.756861 4.469769 1.423678 4.470654 2.437191 0.000000 4.249087 5.676131 5.670019 6.550537 2.471525 4.781909 1.414482 2.820225 0.000000 4.233284 5.107767 5.113046 5.875739 2.472149 5.607461 2.821384 1.412975 2.444745 0.000000 4.772551 5.935637 5.934664 6.786817 2.859777 5.738068 2.450095 2.449239 1.413690 1.414878 0.000000 2.562983 1.105856 2.970068 2.237755 3.349435 4.134743 4.626822 3.372501 5.618833 4.636626 5.626333 0.000000 2.664896 1.102885 3.366101 2.286246 4.043560 3.414119 5.040918 4.606665 6.246463 5.899471 6.615618 1.790330 0.000000 2.665880 3.366476 1.102872 2.286433 4.043802 3.412795 5.030458 4.617583 6.237026 5.907138 6.614050 4.031927 4.168353 0.000000 2.562568 2.969109 1.105868 2.237366 3.348481 4.133005 4.617183 3.382650 5.609948 4.643050 5.624016 3.129915 4.030895 1.790555 0.000000 2.982426 2.215582 2.215541 1.105943 4.812347 3.578385 5.906140 5.403845 7.223739 6.816792 7.618183 3.098249 2.481423 2.481889 3.098181 0.000000 3.430501 2.269429 2.269475 1.104890 4.830781 4.741392 6.160620 4.933823 7.294083 6.287912 7.351711 2.499341 2.915047 2.915078 2.499194 1.782158 0.000000 2.514180 3.327533 3.338515 3.447242 4.092806 1.105027 4.472069 5.334201 5.879115 6.559892 6.792646 4.372328 3.319359 3.339158 4.382887 3.055472 4.533173 0.000000 2.533047 4.166537 3.600057 4.359538 3.374984 1.105641 3.336559 4.736282 4.656194 5.745193 5.715465 5.006685 4.471814 3.527881 4.403223 4.307635 5.438283 1.786011 0.000000 2.533952 3.619679 4.170730 4.376681 3.360322 1.105636 3.317688 4.720620 4.634968 5.725976 5.694038 4.419649 3.555184 4.474266 5.006593 4.329240 5.455908 1.786044 1.791241 0.000000 3.055284 4.724384 4.713256 5.516389 2.186939 2.837172 1.097299 3.438350 2.168962 3.918548 3.436338 5.083006 5.122581 5.105336 5.068910 5.908865 6.471641 3.935457 2.647846 2.630392 0.000000 3.017292 3.377518 3.394234 3.936907 2.188875 4.831746 3.438915 1.098262 3.918353 2.167981 3.436506 2.809698 4.329322 4.351470 2.834317 4.974654 4.188110 5.531111 5.216056 5.203344 4.357095 0.000000 5.104638 6.598412 6.589330 7.488459 3.460468 5.313319 2.179365 3.916504 1.096288 3.439637 2.179608 6.610095 7.084419 7.070047 6.597549 8.084379 8.287346 6.416696 5.062881 5.041520 2.491434 5.014641 0.000000 5.081375 5.713173 5.722005 6.416186 3.461336 6.594391 3.917626 2.178352 3.439498 1.096252 2.180781 5.077466 6.534136 6.547100 5.089233 7.429596 6.661826 7.499046 6.765980 6.746870 5.014800 2.490311 4.347617 0.000000 5.868668 6.991305 6.990049 7.852211 3.955910 6.790059 3.444573 3.443410 2.181680 2.182333 1.096133 6.620084 7.655844 7.653766 6.617411 8.702938 8.375830 7.857563 6.719954 6.697647 4.340287 4.339970 2.513658 2.514389 0.000000 C10H14Si 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 0 148.1925 AuxInfo=1/0/N:6,11,9,10,4,7,8,2,3,5,1/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,6.3,7.3,10.3/rA:25SiCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9402416 0.5775975 0.4886928 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= 4613 LenP2D= 15485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.04D-03 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 -677.932457136569 -678.026455521228 -0.093998384660 -678.225210446846 -0.198754925617 -678.225372426579 -0.000161979734 -678.232531596963 -0.007159170384 -678.233115821836 -0.000584224873 -678.233132372738 -0.000016550902 -678.233134293278 -0.000001920540 -678.233094934844 0.000039358434 -678.233095039507 -0.000000104663 -678.233095172537 -0.000000133030 -678.233095290830 -0.000000118292 -678.233095295382 -0.000000004552 -678.233095295625 -0.000000000243 -678.233095295649 -0.000000000024 -678.233095295657 -0.000000000008 -678.233095296 16 6.750999483784e+02 -2.901212502186e+03 8.926356933122e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178114. 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= 5.75D-15 1.28D-09 XBig12= 2.66D+02 1.02D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 4.29D+01 1.59D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 2.24D-01 8.65D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 2.98D-05 9.11D-04. 43 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 1.25D-08 1.95D-05. 4 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 1.30D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 4.15D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.233 3.665 130.509 0.028 0.120 82.091 279.768 8.843 251.365 0.109 0.396 131.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT905.600S 2017-07-11T18:07:39.000+02:00 -65.43371 -9.90736 -9.90615 -9.90594 -9.90583 -9.90562 -9.89660 -9.89392 -9.87433 -9.87070 -9.87060 -5.05540 -3.46598 -3.46560 -3.46557 -0.77005 -0.70779 -0.67217 -0.66997 -0.62280 -0.57929 -0.54173 -0.53868 -0.51451 -0.46468 -0.42750 -0.40186 -0.40096 -0.39504 -0.37602 -0.37128 -0.35681 -0.34739 -0.33509 -0.32649 -0.32258 -0.29852 -0.29141 -0.28837 -0.25825 -0.24579 -0.22905 -0.22515 -0.21639 -0.04748 -0.03731 0.04822 0.05439 0.06485 0.06717 0.09683 0.10154 0.11706 0.11926 0.13246 0.13998 0.14549 0.14668 0.16071 0.16336 0.16413 0.18385 0.19912 0.20038 0.22049 0.22745 0.23269 0.23814 0.23849 0.25442 0.26314 0.26349 0.27432 0.28082 0.28430 0.29190 0.30168 0.30576 0.33516 0.33952 0.34651 0.36018 0.36398 0.37133 0.38938 0.39583 0.41736 0.41878 0.42500 0.42836 0.43094 0.43637 0.44783 0.45898 0.46864 0.48967 0.51890 0.52127 0.54379 0.56980 0.59430 0.62189 0.62801 0.65802 0.71621 0.72584 0.75987 0.83584 0.89567 0.91488 0.93195 0.94086 0.94175 0.95330 0.99388 1.00183 1.03767 1.05883 1.07663 1.09076 1.11103 1.11661 1.12227 1.14811 1.15585 1.19340 1.21719 1.28653 1.36097 1.38298 1.48207 4.92249 5.08169 5.11174 5.60291 22.34129 22.55164 22.55698 22.56318 22.60987 22.61227 22.65600 22.67911 22.68325 22.77992 142.95991 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 C C C C C C C C C C H H H H H H H H H H H H H H 1.294405 -0.813153 -0.812024 -0.402593 -0.113313 -1.053564 -0.333600 -0.348178 -0.228212 -0.234099 -0.236977 0.230360 0.248333 0.248126 0.230471 0.215941 0.232913 0.246121 0.243294 0.242968 0.235070 0.227629 0.225504 0.225949 0.228628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Si C C C C C C C C C C 1.294405 -0.334460 -0.333427 0.046260 -0.113313 -0.321181 -0.098530 -0.120549 -0.002708 -0.008150 -0.008349 0.00000 1.08339719e-01 1.10067147e-01 -8.67311517e-04 1.70232658e+02 3.66535888e+00 1.30508520e+02 2.75566719e-02 1.20480387e-01 8.20914665e+01 -16.2842 -15.4936 -3.8270 -0.0020 -0.0014 -0.0011 28.0339 72.7548 87.2974 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 26.0688 72.7511 87.2623 135.8730 145.6536 173.4410 209.4021 243.4414 267.8011 318.7912 392.4421 469.3215 514.5197 614.3419 618.2353 635.4822 674.5049 686.2067 706.2886 722.4021 751.4334 801.3017 841.9807 852.6412 860.5030 893.3008 923.0461 924.6103 957.2864 964.8683 980.7394 988.1949 998.5930 1023.3277 1075.8788 1090.8160 1099.3955 1143.5717 1173.4202 1192.9108 1197.0182 1214.3190 1265.3243 1295.0905 1310.3246 1365.3653 1418.7455 1427.5698 1441.6578 1450.7151 1451.7282 1467.9977 1470.8954 1577.2678 1596.4832 2980.8206 2994.4761 3011.1395 3014.8752 3053.7470 3082.1411 3086.1153 3086.5585 3092.0627 3105.6734 3114.4561 3127.8793 3139.8316 3158.4635 3.4353 3.1089 3.3495 2.5685 1.0282 2.3621 2.0603 3.9530 4.3081 4.0672 2.7536 3.3766 4.9174 5.5551 2.4657 3.9593 1.2675 5.0285 1.6519 2.4393 1.8372 1.7094 1.5724 1.4222 1.2483 2.5869 1.7469 1.3691 2.0861 1.2873 1.3842 6.2568 1.3133 2.9023 1.7083 1.2239 2.8450 1.4683 1.0558 1.2890 1.1826 1.1552 1.2956 1.2286 1.3951 5.0331 2.1188 1.0882 1.0886 1.0589 1.0523 1.1811 1.7491 5.5000 5.8110 1.0342 1.0575 1.0594 1.0634 1.1042 1.0985 1.1037 1.0981 1.1036 1.0874 1.0858 1.0904 1.0956 1.1014 0.0014 0.0097 0.0150 0.0279 0.0129 0.0419 0.0532 0.1380 0.1820 0.2435 0.2499 0.4382 0.7670 1.2353 0.5553 0.9421 0.3397 1.3951 0.4855 0.7500 0.6112 0.6467 0.6568 0.6092 0.5446 1.2162 0.8769 0.6896 1.1264 0.7061 0.7844 3.5999 0.7716 1.7907 1.1651 0.8580 2.0260 1.1313 0.8565 1.0807 0.9984 1.0036 1.2221 1.2141 1.4113 5.5282 2.5128 1.3067 1.3330 1.3130 1.3066 1.4996 2.2296 8.0616 8.7264 5.4141 5.5867 5.6596 5.6951 6.0667 6.1483 6.1933 6.1638 6.2167 6.1795 6.2051 6.2856 6.3637 6.4739 0.0034 0.3170 0.1913 0.2756 0.0598 0.0987 0.6382 3.9186 2.3585 5.0451 0.0097 9.4591 31.5071 0.0568 0.1041 32.9779 0.0531 3.6987 56.9138 29.8294 38.6141 21.8709 30.1507 45.4529 0.0023 29.2239 82.3297 0.3681 9.7224 0.3498 0.0467 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