Gaussian 09 GINC-KIMIK2132 CBGUSER 000087747 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.29949999999985 0 1 AuxInfo=1/0/N:18,5,19,20,21,12,15,13,16,14,17,6,9,7,10,8,11,2,3,4,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5;s12s15;s13s16;s14s17;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14311.inp" -scrdir="/scratch/" chk=000087747.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087747 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 28 12 12 12 12 12 12 12 12 12 12 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 1 1 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 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 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 2 3 4 5 6 9 7 10 8 11 18 22 12 23 13 24 14 25 15 26 16 27 17 28 19 29 20 30 21 31 19 32 20 33 21 34 35 36 37 38 39 1.8636 1.8862 1.8854 1.8301 1.3949 1.395 1.3839 1.3838 1.3843 1.3841 1.3368 1.0846 1.3948 1.0868 1.3948 1.0839 1.3949 1.086 1.3949 1.0874 1.3949 1.0859 1.3949 1.0848 1.3948 1.086 1.3948 1.0862 1.3947 1.0861 1.3949 1.0861 1.3949 1.0861 1.3949 1.0862 1.0855 1.0839 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 6 1 1 7 1 1 8 1 1 18 2 2 12 3 3 13 4 4 14 2 2 15 3 3 16 4 4 17 6 6 19 7 7 20 8 8 21 9 9 19 10 10 20 11 11 21 5 5 35 12 12 15 13 13 16 14 14 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 5 4 5 5 6 9 9 7 10 10 8 11 11 18 22 22 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 19 29 29 20 30 30 21 31 31 19 32 32 20 33 33 21 34 34 35 36 36 15 37 37 16 38 38 17 39 39 103.7669 108.5368 114.2992 107.565 113.1133 109.2139 119.9971 120.013 119.9899 119.1787 119.2049 121.6164 119.2062 119.2351 121.5587 125.2648 116.5537 118.1804 120.0109 122.2768 117.7072 119.1915 123.5423 117.2575 119.2186 122.4644 118.3131 119.9995 121.703 118.2968 119.1848 122.7123 118.0976 119.2168 123.3784 117.4038 119.9965 120.0255 119.9777 120.0013 120.0354 119.9629 120.0014 120.0121 119.9863 119.9984 120.0225 119.9791 120.0034 120.0228 119.9734 120.001 120.0338 119.9651 119.8912 123.015 117.09 120.0047 120.0022 119.993 120.0026 120.0004 119.9969 120.0035 119.9976 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 9 9 1 1 6 6 1 1 10 10 1 1 7 7 1 1 11 11 1 1 8 8 1 1 22 22 2 2 23 23 3 3 24 24 4 4 25 25 2 2 26 26 3 3 27 27 4 4 28 28 6 6 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 21 21 21 21 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 8 11 18 22 18 22 18 22 12 23 12 23 15 26 15 26 13 24 13 24 16 27 16 27 14 25 14 25 17 28 17 28 35 36 35 36 19 29 19 29 20 30 20 30 21 31 21 31 19 32 19 32 20 33 20 33 21 34 21 34 15 37 15 37 16 38 16 38 17 39 17 39 12 37 12 37 13 38 13 38 14 39 14 39 89.9989 -89.984 -24.1978 155.8193 -146.3545 33.6627 -29.9966 150.0214 84.8937 -95.0884 -154.4143 25.6036 -60.0039 120.0194 -171.6832 8.3401 65.1994 -114.7773 59.9954 -119.6127 178.4588 -1.1493 -61.7903 118.6016 -179.9683 -0.8046 0.0146 179.1783 179.9711 0.2722 -0.0118 -179.7107 -179.9732 -1.0763 0.0084 178.9053 179.9804 0.8308 -0.0012 -179.1508 -179.966 0.7681 0.0102 -179.2558 179.9739 0.3489 -0.0022 -179.6273 -179.8661 -0.5935 -0.2638 179.0088 -0.0103 179.7884 -179.2116 0.587 -0.0066 179.738 -178.9723 0.7722 -0.0128 -179.8383 179.2837 -0.5418 0.0048 -179.9114 179.7138 -0.2024 -0.0079 -179.7823 179.181 -0.5933 -0.0032 -179.9268 179.6442 -0.2794 0.0033 179.9327 -179.7955 0.134 -0.0024 179.889 -179.7471 0.1443 0.0076 -179.9716 179.8331 -0.1461 -0.0005 -179.93 179.9157 -0.0137 0.0097 -179.8817 179.7841 -0.1073 0.0005 179.9797 179.9241 -0.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12585 LenP2D= 39874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.61D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00160 0.00322 0.00657 0.01697 0.01741 0.01836 0.01992 0.02126 0.02148 0.02153 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02164 0.02168 0.02170 0.02180 0.02190 0.02195 0.02222 0.02234 0.02262 0.02322 0.02333 0.02393 0.02445 0.03064 0.03659 0.06133 0.06569 0.07167 0.13650 0.15663 0.15883 0.15903 0.15944 0.15989 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16005 0.16015 0.16018 0.16029 0.16047 0.16187 0.16287 0.17028 0.18884 0.20456 0.21056 0.21631 0.21988 0.21994 0.21999 0.22010 0.22034 0.22060 0.22408 0.23382 0.23557 0.23845 0.24391 0.24527 0.25360 0.35128 0.35211 0.35254 0.35261 0.35266 0.35266 0.35267 0.35272 0.35275 0.35281 0.35288 0.35303 0.35326 0.35376 0.35504 0.35549 0.35581 0.35696 0.42158 0.42384 0.42426 0.42480 0.43159 0.43313 0.45950 0.46223 0.46457 0.46486 0.46495 0.46510 0.46579 0.47228 0.47645 0.47876 0.48207 0.50878 0.58578 RFO step: Lambda=-2.12460723D-08. 1 2 3 0.00628616 0.00002251 0.00000000 0.00001335 0.00000011 0.00000011 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.61386 3.62094 3.61970 3.59487 2.68638 2.69098 2.68566 2.69050 2.68766 2.68802 2.57075 2.08436 2.67287 2.07286 2.67353 2.07263 2.67195 2.07387 2.67105 2.07419 2.67016 2.07503 2.67214 2.07358 2.67186 2.07143 2.67124 2.07153 2.67289 2.07154 2.67338 2.07146 2.67376 2.07148 2.67279 2.07144 2.07660 2.07458 2.07152 2.07147 2.07159 1.92574 1.92522 1.91860 1.89722 1.89997 1.89654 2.11801 2.10410 2.06099 2.13303 2.08966 2.06042 2.10621 2.11444 2.06209 2.19405 2.03115 2.05794 2.11255 2.08738 2.08325 2.11228 2.09008 2.08080 2.11274 2.08702 2.08339 2.11333 2.08999 2.07984 2.11436 2.09284 2.07590 2.11215 2.08952 2.08145 2.09617 2.09140 2.09561 2.09691 2.09085 2.09543 2.09522 2.09240 2.09556 2.09481 2.09236 2.09601 2.09466 2.09267 2.09585 2.09567 2.09173 2.09579 2.12917 2.12573 2.02826 2.08851 2.09752 2.09715 2.08772 2.09819 2.09727 2.08850 2.09734 2.09733 1.92788 -1.20001 -0.16859 2.98670 -2.25966 0.89563 0.06964 -3.08546 2.18288 -0.97221 -2.03719 1.09090 -1.52853 1.58058 2.64109 -0.53298 0.57581 -2.59826 0.27336 -2.87875 2.38457 -0.76754 -1.83507 1.29601 -3.12681 0.01914 0.00141 -3.13583 3.12771 -0.02002 -0.00062 3.13483 3.12509 -0.02418 -0.00321 3.13070 -3.12317 0.03224 0.00548 -3.12230 3.11004 -0.04083 -0.00003 3.13229 -3.10926 0.04374 0.00064 -3.12954 3.13091 -0.01809 -0.00002 3.13416 -0.00081 -3.14069 3.13643 -0.00344 -0.00202 3.13823 -3.13597 0.00428 -0.00121 3.13814 -3.13355 0.00581 -0.00077 3.14011 -3.13626 0.00463 -0.00250 -3.14131 3.12540 -0.01340 -0.00002 -3.13930 3.13021 -0.00906 -0.00061 -3.14038 3.13926 -0.00051 0.00508 -3.14036 -3.13517 0.00258 0.00183 3.13956 -3.13752 0.00021 0.00139 3.14116 -3.13949 0.00028 -0.00285 -3.14059 3.13595 -0.00180 -0.00122 -3.13895 3.13804 0.00031 0.00000 -0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00014 0.00009 -0.00009 -0.00021 -0.00006 -0.00008 0.00009 -0.00001 0.00025 -0.00027 0.00001 0.00005 -0.00003 -0.00003 0.00017 -0.00022 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00009 0.00008 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00327 -0.00288 -0.00333 -0.00294 -0.00339 -0.00301 0.00936 0.00839 0.00955 0.00858 0.00931 0.00833 -0.00316 -0.00331 -0.00335 -0.00349 -0.00300 -0.00315 0.00173 0.00175 0.00182 0.00183 0.00155 0.00156 0.00038 0.00048 0.00001 0.00010 -0.00039 -0.00054 -0.00001 -0.00017 -0.00105 -0.00131 -0.00009 -0.00035 0.00102 0.00119 0.00009 0.00026 -0.00010 -0.00008 0.00005 0.00007 0.00010 0.00015 -0.00005 0.00000 -0.00005 0.00000 -0.00006 -0.00002 0.00002 0.00005 -0.00007 -0.00004 0.00001 -0.00007 0.00027 0.00018 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00014 0.00014 -0.00001 0.00003 -0.00017 -0.00014 0.00002 0.00004 -0.00003 -0.00001 -0.00005 0.00000 -0.00007 -0.00003 0.00008 -0.00005 0.00016 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00004 0.00000 -0.00008 0.00004 -0.00011 0.00001 0.00001 0.00001 -0.00001 -0.00001 3.61386 3.62096 3.61963 3.59491 2.68639 2.69098 2.68567 2.69051 2.68765 2.68805 2.57075 2.08436 2.67286 2.07287 2.67352 2.07264 2.67195 2.07386 2.67106 2.07419 2.67015 2.07503 2.67213 2.07360 2.67186 2.07143 2.67125 2.07153 2.67287 2.07154 2.67337 2.07146 2.67376 2.07148 2.67279 2.07144 2.07660 2.07458 2.07152 2.07147 2.07158 1.92587 1.92536 1.91868 1.89713 1.89976 1.89648 2.11793 2.10419 2.06098 2.13328 2.08939 2.06043 2.10627 2.11441 2.06206 2.19423 2.03093 2.05798 2.11255 2.08738 2.08325 2.11227 2.09012 2.08077 2.11274 2.08701 2.08339 2.11334 2.08998 2.07985 2.11436 2.09275 2.07598 2.11217 2.08955 2.08141 2.09618 2.09139 2.09562 2.09692 2.09084 2.09542 2.09524 2.09238 2.09556 2.09481 2.09236 2.09601 2.09466 2.09266 2.09586 2.09566 2.09172 2.09580 2.12915 2.12576 2.02825 2.08851 2.09752 2.09716 2.08771 2.09819 2.09728 2.08849 2.09735 2.09734 1.92461 -1.20290 -0.17192 2.98376 -2.26306 0.89262 0.07900 -3.07707 2.19244 -0.96363 -2.02788 1.09924 -1.53169 1.57728 2.63775 -0.53647 0.57281 -2.60142 0.27509 -2.87701 2.38638 -0.76571 -1.83352 1.29757 -3.12643 0.01961 0.00142 -3.13573 3.12733 -0.02057 -0.00063 3.13466 3.12404 -0.02549 -0.00331 3.13035 -3.12215 0.03343 0.00557 -3.12204 3.10994 -0.04091 0.00002 3.13235 -3.10917 0.04388 0.00060 -3.12954 3.13086 -0.01809 -0.00008 3.13415 -0.00079 -3.14064 3.13636 -0.00348 -0.00201 3.13816 -3.13570 0.00446 -0.00123 3.13813 -3.13358 0.00578 -0.00079 3.14010 -3.13611 0.00477 -0.00251 -3.14128 3.12523 -0.01354 -0.00001 -3.13926 3.13018 -0.00907 -0.00065 -3.14038 3.13918 -0.00054 0.00516 -3.14040 -3.13500 0.00262 0.00182 3.13955 -3.13754 0.00019 0.00143 3.14116 -3.13945 0.00028 -0.00293 -3.14055 3.13584 -0.00179 -0.00121 -3.13894 3.13804 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.030330 0.006287 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.763072e-07 Optimization completed on the basis of negligible forces. -- 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 2 3 4 5 6 9 7 10 8 11 18 22 12 23 13 24 14 25 15 26 16 27 17 28 19 29 20 30 21 31 19 32 20 33 21 34 35 36 37 38 39 1.9124 1.9161 1.9155 1.9023 1.4216 1.424 1.4212 1.4238 1.4223 1.4224 1.3604 1.103 1.4144 1.0969 1.4148 1.0968 1.4139 1.0974 1.4135 1.0976 1.413 1.0981 1.414 1.0973 1.4139 1.0962 1.4136 1.0962 1.4144 1.0962 1.4147 1.0962 1.4149 1.0962 1.4144 1.0962 1.0989 1.0978 1.0962 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 6 1 1 7 1 1 8 1 1 18 2 2 12 3 3 13 4 4 14 2 2 15 3 3 16 4 4 17 6 6 19 7 7 20 8 8 21 9 9 19 10 10 20 11 11 21 5 5 35 12 12 15 13 13 16 14 14 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 5 4 5 5 6 9 9 7 10 10 8 11 11 18 22 22 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 19 29 29 20 30 30 21 31 31 19 32 32 20 33 33 21 34 34 35 36 36 15 37 37 16 38 38 17 39 39 110.3369 110.307 109.9276 108.7029 108.8603 108.664 121.3531 120.5562 118.0862 122.2134 119.7288 118.0534 120.6772 121.1485 118.149 125.7101 116.3763 117.911 121.0399 119.5982 119.3614 121.0249 119.7525 119.2212 121.0509 119.5777 119.3693 121.0852 119.7478 119.1661 121.1441 119.9109 118.9403 121.0174 119.7209 119.2585 120.1017 119.8285 120.0697 120.144 119.797 120.059 120.0475 119.8859 120.0665 120.024 119.8833 120.0927 120.0152 119.901 120.0836 120.0729 119.8471 120.0798 121.9925 121.7955 116.2107 119.663 120.1789 120.1581 119.6173 120.2176 120.1647 119.6623 120.169 120.1684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 9 9 1 1 6 6 1 1 10 10 1 1 7 7 1 1 11 11 1 1 8 8 1 1 22 22 2 2 23 23 3 3 24 24 4 4 25 25 2 2 26 26 3 3 27 27 4 4 28 28 6 6 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 21 21 21 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 8 11 18 22 18 22 18 22 12 23 12 23 15 26 15 26 13 24 13 24 16 27 16 27 14 25 14 25 17 28 17 28 35 36 35 36 19 29 19 29 20 30 20 30 21 31 21 31 19 32 19 32 20 33 20 33 21 34 21 34 15 37 15 37 16 38 16 38 17 39 17 39 12 37 12 37 13 38 13 38 14 39 14 110.4594 -68.7558 -9.6597 171.1251 -129.469 51.3158 3.99 -176.7836 125.0699 -55.7038 -116.7222 62.5042 -87.5782 90.5607 151.3235 -30.5376 32.9915 -148.8695 15.6621 -164.9404 136.6257 -43.9768 -105.1418 74.2557 -179.153 1.0965 0.081 -179.6696 179.2048 -1.1473 -0.0355 179.6124 179.0547 -1.3855 -0.184 179.3758 -178.9445 1.8473 0.3138 -178.8944 178.1921 -2.3396 -0.0015 179.4668 -178.1477 2.506 0.0369 -179.3093 179.3879 -1.0364 -0.0012 179.5744 -0.0467 -179.948 179.7044 -0.1969 -0.1159 179.8074 -179.678 0.2453 -0.0695 179.8021 -179.5389 0.3327 -0.0443 179.9152 -179.6942 0.2653 -0.1435 -179.9835 179.0722 -0.7678 -0.0014 -179.8684 179.3478 -0.5191 -0.0348 -179.9305 179.8663 -0.0294 0.2913 -179.9292 -179.6318 0.1478 0.1049 179.8836 -179.7665 0.0122 0.0797 179.9754 -179.8797 0.016 -0.1632 -179.9428 179.6766 -0.1031 -0.0699 -179.8486 179.7967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 0 0 0 0 268.29949999999985 AuxInfo=1/0/N:18,5,19,20,21,12,15,13,16,14,17,6,9,7,10,8,11,2,3,4,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5;s12s15;s13s16;s14s17;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.863609 0.000000 1.886163 2.950193 0.000000 1.885353 3.043290 3.042784 0.000000 1.830115 3.103113 3.101132 3.029012 0.000000 2.831614 1.394885 3.724862 3.271579 4.310404 0.000000 2.831606 3.158193 1.383903 3.755009 4.326151 3.534391 0.000000 2.831560 3.520009 4.334805 1.384272 3.563699 3.540411 4.996366 0.000000 2.831950 1.395027 3.725012 4.310993 3.445749 2.416012 3.925648 4.691806 0.000000 2.831864 4.189509 1.383768 3.856660 3.373734 5.081595 2.416154 5.167350 4.786240 0.000000 2.831851 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5.458768 6.375812 5.401402 4.684153 6.201861 6.497099 0.000000 4.768812 2.856555 5.711363 5.731059 5.709148 2.450642 5.406944 6.300815 2.449548 7.121371 6.339471 1.413889 6.601859 7.320692 1.414693 8.068659 7.353557 5.528540 0.000000 4.772830 5.746191 2.857124 5.683846 5.659257 6.654289 2.451180 6.995754 6.021895 2.449205 5.478404 7.645723 1.413559 7.937040 7.101190 1.414894 6.635516 6.825811 7.846944 0.000000 4.770781 5.697802 5.698547 2.855765 5.683414 5.374402 6.773703 2.450021 7.103104 5.769509 2.450376 6.552510 7.735449 1.414431 8.034011 6.871961 1.414377 6.487707 7.798648 7.783574 0.000000 2.588397 4.111786 3.279661 3.511202 1.102994 5.266921 4.472359 3.783343 4.554376 3.358392 4.650666 6.487941 5.440779 5.037775 5.922241 4.565618 5.719479 2.114708 6.768171 5.482068 5.884643 0.000000 3.035475 2.182761 4.301068 2.827407 4.524530 1.096912 4.675565 3.392573 3.438203 5.409174 3.190546 2.173764 5.972971 4.145488 3.920261 6.564571 3.980810 4.927110 3.439744 6.808730 4.401526 5.413028 0.000000 3.061053 2.850577 2.183987 4.488570 4.385360 3.705126 1.096789 5.769443 2.882111 3.438266 4.695141 4.413417 2.172453 6.928513 3.748490 3.919976 6.060995 5.152271 4.434448 3.438978 7.054876 4.911172 4.240817 0.000000 3.022190 3.922317 4.716274 2.183589 2.941399 4.167961 5.909959 1.097446 5.015061 5.131051 3.438203 5.374638 7.163146 2.173853 6.055959 6.533108 3.919756 3.292834 6.211546 7.433062 3.439951 3.389016 3.770023 6.032038 0.000000 3.021689 2.187152 3.579846 4.827897 3.246088 3.439464 3.471499 5.576613 1.097614 4.831418 5.751595 3.919203 4.649584 6.945633 2.171355 5.737695 7.087034 3.210820 3.438371 5.664198 7.606688 4.102582 4.352684 2.885723 5.300645 0.000000 3.007311 4.823070 2.189053 3.270503 3.416727 5.731581 3.440053 4.207742 5.599699 1.098059 3.467357 7.078067 3.918161 5.092624 6.971149 2.168835 4.499202 4.769100 7.617543 3.436908 5.219183 2.930724 5.583626 4.355187 4.587152 5.341478 0.000000 3.036336 3.989174 2.935200 2.185181 4.695877 4.043531 3.654385 3.438973 5.238582 3.211831 1.097290 5.296211 4.445949 3.920128 6.258326 4.090994 2.172611 5.836163 6.284999 4.637627 3.439271 4.953598 3.444474 4.045440 4.351830 5.627353 3.302609 0.000000 5.094658 3.457570 6.198829 5.304957 6.364379 2.178191 6.115185 5.725725 3.917810 7.494943 5.622799 1.096153 7.328412 6.386999 3.440386 8.516247 6.294000 6.381503 2.180306 8.446581 6.650553 7.391530 2.497495 5.301544 5.879951 5.015351 7.849689 5.703522 0.000000 5.109780 5.328806 3.457181 6.320448 6.230461 6.116472 2.178207 7.696482 5.270019 3.916492 6.176804 6.758865 1.096204 8.737419 6.002656 3.439883 7.430572 7.155016 6.709761 2.179937 8.624194 6.403878 6.510042 2.494949 8.078202 5.020784 5.014333 5.261727 7.545225 0.000000 5.088502 5.932509 6.498752 3.458371 5.344346 5.718233 7.702492 2.178419 7.200692 6.659844 3.919137 6.820524 8.837344 1.096210 8.105695 7.942785 3.440534 5.769243 7.941982 8.947615 2.180807 5.574221 4.919525 7.896134 2.498390 7.640193 5.966061 5.016322 6.975763 9.768896 0.000000 5.085048 3.459888 5.721038 6.589735 5.528118 3.919562 5.252095 7.234233 2.177929 7.087914 7.380903 3.440429 6.296715 8.473399 1.096169 7.895380 8.598899 5.172260 2.181291 7.553942 9.091711 6.492313 5.016424 4.295805 6.958733 2.494540 7.677575 7.231751 4.348818 6.306069 9.098089 0.000000 5.075860 6.594387 3.459916 5.525125 5.586107 7.517149 3.919445 6.609225 7.122939 2.177703 5.310475 8.732485 3.439814 7.371329 8.394677 1.096179 6.231112 6.877500 9.126697 2.181382 7.207517 5.042942 7.455019 5.016144 7.064754 6.731218 2.490840 4.722336 9.508451 4.348423 8.290781 8.950952 0.000000 5.095009 5.973669 5.347928 3.458023 6.475975 5.624357 6.143696 3.918519 7.354749 5.324619 2.178049 6.754652 6.823087 3.440586 8.254116 6.096134 1.096159 7.514307 7.995324 6.806789 2.180860 6.641669 4.670972 6.504377 5.015903 7.867409 5.047089 2.495905 6.823290 7.606312 4.348895 9.304707 6.415521 0.000000 3.931158 4.526304 5.154905 4.971697 2.154581 5.599471 6.045514 4.806770 4.513661 5.636749 6.346903 6.475744 7.166326 6.061113 5.560793 6.822131 7.345322 1.098889 6.462133 7.509167 7.226526 2.459263 5.991077 6.096690 3.930589 4.038857 5.358591 6.789802 7.387232 7.952464 6.291517 5.915050 7.394176 8.378325 0.000000 3.109970 2.990732 4.659051 4.266104 2.151655 3.928800 5.346009 4.251221 2.965876 5.553783 5.620653 4.663301 6.647893 5.571799 3.884437 6.814752 6.677702 1.097823 4.647849 7.291713 6.660156 3.109203 4.461625 5.110069 3.483340 2.840389 5.496312 6.022252 5.572153 7.323520 5.922279 4.382988 7.591257 7.691492 1.865055 0.000000 5.865005 3.952758 6.758994 6.781816 6.759494 3.444789 6.354347 7.303077 3.443692 8.176010 7.342109 2.181519 7.471900 8.261276 2.182021 9.074619 8.295339 6.487067 1.096203 8.767781 8.719355 7.825060 4.344505 5.332011 7.198157 4.342670 8.700760 7.272313 2.514182 7.466121 8.837355 2.515033 10.144623 8.893427 7.365640 5.548922 0.000000 5.868956 6.799285 3.953300 6.731739 6.704254 7.680367 3.445468 8.040769 7.008626 3.443349 6.434244 8.617994 2.181615 8.930841 8.024083 2.182250 7.513850 7.857173 8.775775 1.096176 8.700914 6.464550 7.834604 4.343513 8.499938 6.618660 4.340593 5.548785 9.397163 2.514330 9.945296 8.409932 2.515183 7.581056 8.494646 8.341000 9.652491 0.000000 5.866981 6.743924 6.748745 3.952000 6.733191 6.319967 7.803610 3.444242 8.154436 6.744311 3.444514 7.417337 8.711635 2.181929 9.034347 7.775699 2.181874 7.499331 8.712762 8.704009 1.096236 6.892899 5.299770 8.091921 4.344873 8.687032 6.157048 4.343753 7.400204 9.587631 2.514553 10.103012 8.030179 2.514685 8.192014 7.663903 9.587309 9.575464 0.000000 0.2785924 0.2728319 0.1819765 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= 242 243 243 243 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12448 LenP2D= 39165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.51D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1060.76160878540 -1060.91040200953 -0.148793224123 -1061.13926491163 -0.228862902109 -1061.13418400517 0.005080906462 -1061.14208810004 -0.007904094867 -1061.14252694367 -0.000438843631 -1061.14255958767 -0.000032644004 -1061.14256379158 -0.000004203908 -1061.14246402391 0.000099767672 -1061.14246459890 -0.000000574993 -1061.14246443152 0.000000167383 -1061.14246472469 -0.000000293167 -1061.14246472897 -0.000000004288 -1061.14246472948 -0.000000000508 -1061.14246472951 -0.000000000029 -1061.14246472951 0.000000000000 -1061.14246473 16 1.057553434926e+03 -5.800849447752e+03 2.022416218315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916597. IVT= 215732 IEndB= 215732 NGot= 4160749568 MDV= 3636123532 LenX= 3636123532 LenY= 3636058575 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86448256e-02 -2.32453027e-02 2.24000971e-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 29 30 31 32 33 34 35 36 37 38 39 14 6 6 6 6 6 6 6 6 6 6 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 1 1 0.000870936 0.007675330 -0.022695959 0.013000480 0.005959861 0.012877117 0.022040375 -0.029088493 0.020764377 -0.035743512 -0.002728515 0.014129897 -0.011251178 0.008764269 0.002421724 0.003059068 -0.002885496 -0.012448737 -0.010223496 0.003865641 -0.019527852 0.015902776 -0.012398587 -0.000059682 -0.009076448 -0.004701178 0.006390307 -0.004077393 0.018538803 0.007749460 0.008733199 0.016539453 -0.010478611 0.001737776 -0.004309706 -0.010936197 -0.005853818 0.000627936 -0.011625030 0.009720744 -0.010644562 0.001820964 -0.009576524 -0.005583560 0.005690862 -0.002356629 0.013277472 0.007216619 0.005868060 0.010039627 -0.007071818 0.004745825 -0.007698850 0.013061990 -0.005293229 -0.010960569 -0.005333496 -0.007623599 0.010156292 -0.003534022 0.011748811 0.002423900 -0.005694652 -0.004267580 0.007810481 0.008601407 0.006533090 0.004935910 0.000477311 0.002584272 -0.009213141 0.000328051 -0.004042288 -0.005196520 0.003664494 0.000671174 0.003643738 0.006135494 0.004458495 -0.002189878 0.006209354 -0.008692639 0.002200231 0.001541568 0.002061709 -0.002398348 -0.006351457 -0.003353539 -0.000331032 -0.006048844 0.005133936 -0.004958833 0.000542433 -0.005124769 -0.003523351 0.003344664 -0.001091904 0.006152608 0.003609690 0.001868146 0.005763864 -0.003652545 0.003215050 -0.002746489 0.009146314 0.004284188 -0.006947681 -0.002635968 -0.002872059 -0.005888406 -0.002693105 -0.004156829 0.005309524 -0.002113313 0.006439322 0.000708253 -0.002822808 0.035743512 0.009046974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1061.16861622454 -1061.16872022184 -0.000103997297 -1061.16871243912 0.000007782716 -1061.16871220475 0.000000234369 -1061.16871315862 -0.000000953869 -1061.16871357991 -0.000000421285 -1061.16871360779 -0.000000027878 -1061.16871360951 -0.000000001720 -1061.16871360980 -0.000000000297 -1061.16871360986 -0.000000000052 -1061.16871360983 0.000000000021 -1061.16871361 11 1.055946233718e+03 -5.715491078021e+03 1.980568689816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916597. IVT= 215732 IEndB= 215732 NGot= 4160749568 MDV= 3636123532 LenX= 3636123532 LenY= 3636058575 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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0.18137 -0.08077 -0.73503 0.56816 0.36047 -0.63151 0.38005 -0.26249 -0.19848 0.38006 0.03450 0.19617 0.16776 0.15496 0.16281 0.03776 0.30853 0.02315 0.04626 0.10762 0.23647 0.20290 0.49936 -0.92702 0.76841 0.10703 0.96885 -2.19624 0.53664 0.41306 0.54362 -0.32063 0.07327 0.23945 0.09582 0.07182 0.01309 0.18097 -0.33369 -0.10594 -0.04453 0.29182 -0.24639 -0.15828 0.62186 0.32004 0.63362 0.07743 -0.15937 0.32970 -0.00640 0.16737 -0.10100 0.69161 0.13611 0.56643 -0.02829 -0.34518 -0.21210 -0.46459 -0.15449 -2.31695 0.81681 -0.34309 -1.59653 -0.83500 -1.19680 -1.06761 1.02739 0.33455 -0.56494 0.43248 -0.17096 -0.31506 -0.60343 -0.28878 0.26916 0.18909 0.22400 0.24442 0.61546 0.36397 0.66330 -0.08771 -0.29078 -0.60433 -0.04899 -0.00739 -0.14088 0.18848 0.23129 0.21446 0.23654 -0.07460 0.58866 0.20165 0.82083 0.02833 0.62996 0.36551 -0.12218 -1.98338 -1.44241 -0.59911 1.19506 -0.48310 -0.03524 0.87733 -2.11274 0.52700 2.15714 -0.69649 -0.37548 0.32467 -0.42690 -1.43952 -0.51405 -1.29316 -0.03297 -0.02108 0.00965 -0.07857 0.03438 -0.09158 0.03204 -0.03052 -0.01335 -0.01739 -0.00766 -0.11369 0.01767 -0.04470 0.03773 -0.00374 0.02750 -0.01243 0.00265 0.01951 0.01238 0.01722 0.02748 -0.02294 -0.01510 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74953 1.22056 0.89662 1.08290 0.82479 0.23934 1.97434 1.97436 1.97482 0.00977 0.00971 0.00956 0.45512 0.45685 0.45872 0.09544 0.06137 0.11643 1.17440 0.81396 0.72827 0.65043 0.86537 0.88480 0.84363 0.01787 0.13793 0.08633 1.17441 0.81397 0.72875 0.64934 0.88145 0.92420 0.78595 0.04227 0.01415 0.16367 1.17441 0.81398 0.72942 0.64506 0.93632 0.79973 0.85609 0.06832 0.12678 0.03327 1.17447 0.81410 0.74221 0.63794 0.72528 0.92101 0.94515 0.25443 0.06346 0.17348 1.17443 0.81401 0.75565 0.55594 0.89399 0.86087 0.84205 0.22676 0.06265 0.11948 1.17442 0.81401 0.75483 0.55997 0.87331 0.93829 0.78757 0.06040 0.15302 0.19518 1.17442 0.81400 0.75439 0.55711 0.90955 0.80667 0.88235 -0.04338 0.22957 0.22645 1.17441 0.81398 0.75229 0.56664 0.87443 0.86596 0.86109 0.13198 0.06742 0.23023 1.17441 0.81400 0.75307 0.55818 0.89742 0.91010 0.79365 0.19210 -0.01921 0.24585 1.17442 0.81400 0.75389 0.56081 0.93046 0.80545 0.86338 0.08166 0.19967 0.12947 1.17442 0.81412 0.75483 0.52509 0.87472 0.86806 0.85889 0.06564 0.10194 0.19542 1.17442 0.81413 0.75494 0.52367 0.89333 0.91048 0.79818 0.18188 -0.03819 0.22319 1.17442 0.81412 0.75468 0.52609 0.92771 0.80876 0.86576 0.10500 0.17822 0.07899 1.17442 0.81412 0.75385 0.53085 0.88836 0.86683 0.84805 0.18387 0.09580 0.09452 1.17442 0.81412 0.75448 0.52818 0.87762 0.93119 0.79374 0.03247 0.14851 0.18870 1.17442 0.81412 0.75456 0.52715 0.91194 0.81242 0.87808 -0.03126 0.21415 0.18471 1.17450 0.81420 0.75825 0.60819 0.71733 0.93561 0.93458 0.27069 0.17164 0.13986 1.17443 0.81415 0.75604 0.54062 0.87317 0.87858 0.84657 0.06409 0.17398 0.11165 1.17443 0.81415 0.75604 0.53924 0.88200 0.92680 0.78988 0.08935 0.07926 0.18325 1.17443 0.81415 0.75613 0.54001 0.93285 0.80215 0.86304 0.11700 0.15612 0.07954 0.51058 0.27870 0.51531 0.23317 0.51593 0.23180 0.51564 0.24125 0.51695 0.23322 0.51737 0.24670 0.51576 0.23510 0.51598 0.25659 0.51612 0.25707 0.51611 0.25743 0.51625 0.25497 0.51622 0.25668 0.51614 0.25564 0.51268 0.27404 0.51289 0.25192 0.51603 0.25531 0.51605 0.25569 0.51603 0.25594 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 29 30 31 32 33 34 35 36 37 38 39 Si C C C C C C C C C C 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 H H 1.389773 -0.202988 -0.178163 -0.183368 -0.451538 -0.305822 -0.311007 -0.311129 -0.338423 -0.319574 -0.313230 -0.233143 -0.236027 -0.233762 -0.250659 -0.243428 -0.240298 -0.524844 -0.233283 -0.234401 -0.235418 0.210725 0.251513 0.252279 0.243109 0.249826 0.235931 0.249143 0.227429 0.226810 0.226463 0.228778 0.227091 0.228224 0.213278 0.235187 0.228666 0.228251 0.228030 0.00000 1.94285522e-02 -3.44314243e-02 -8.11675436e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0494 -0.0875 -0.2063 0.2295 -119.8268 -120.6604 -125.8784 1.6634 0.4991 -0.0345 2.2951 1.4615 -3.7565 1.6634 0.4991 -0.0345 12.2779 14.3696 -7.0128 -37.6938 -4.6555 -25.0104 11.9799 -9.4331 -19.4480 -1.0910 -3542.2715 -3630.0301 -1345.6678 -36.3283 61.8702 -27.6469 59.0086 57.6784 -75.3050 -1220.0261 -889.0026 -847.2694 -109.2565 49.3109 17.7576 0 -1061.1687136 2.926E-9 3.464E-6 1.7063199,1.0865733,-2.7928932,1.2366718,0.3710624,-0.0256545 C01 [X(C20H18Si1)] 0.0194286 -0.0344314 -0.0811675 @ -0.000003910 0.000008628 0.000001752 0.000003706 -0.000000414 0.000002538 0.000002283 -0.000008628 0.000014134 -0.000001657 0.000001726 -0.000001875 0.000002325 0.000004271 -0.000004194 0.000000615 0.000005100 0.000003321 -0.000006529 0.000006500 0.000001652 0.000000088 -0.000004419 -0.000001138 -0.000003379 -0.000003423 -0.000002167 0.000005051 -0.000003588 -0.000002803 0.000000459 -0.000003431 0.000003286 -0.000007247 -0.000004700 0.000000197 -0.000001670 0.000001924 0.000005933 -0.000001416 -0.000003597 -0.000001399 -0.000001502 0.000003170 0.000005393 0.000006735 -0.000000801 -0.000003476 0.000002025 -0.000003759 -0.000001669 0.000000146 -0.000003825 -0.000000495 0.000000581 0.000001468 -0.000003193 0.000001480 0.000002373 0.000000364 -0.000000405 -0.000002033 -0.000003630 0.000001394 -0.000001750 0.000003537 -0.000001968 0.000001821 -0.000002145 -0.000003642 0.000000842 -0.000003421 0.000001567 0.000000094 0.000000507 -0.000000246 0.000004371 0.000001262 0.000007047 0.000001287 -0.000010961 -0.000001936 -0.000002728 -0.000002753 -0.000002794 0.000000657 -0.000000026 0.000002464 0.000003023 0.000001013 -0.000000156 -0.000003786 -0.000001911 -0.000002564 0.000002140 0.000001415 0.000003805 0.000000824 0.000001179 -0.000000353 -0.000001703 -0.000001297 0.000001603 0.000000891 0.000000205 -0.000000615 0.000000847 0.000000405 -0.000004457 0.000001699 0.000001447 0.000003334 0.000002283 0.000001503 -0.000000264 -0.000003353 -0.000002488 268.29949999999985 AuxInfo=1/0/N:18,5,19,20,21,12,15,13,16,14,17,6,9,7,10,8,11,2,3,4,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5;s12s15;s13s16;s14s17;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000087747 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H18Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.29949999999985 0 1 AuxInfo=1/0/N:18,5,19,20,21,12,15,13,16,14,17,6,9,7,10,8,11,2,3,4,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5;s12s15;s13s16;s14s17;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7861.inp" -scrdir="/scratch/" chk=000087747-Freq.chk nprocshared=4 mem=3GB #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 000087747 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 28 12 12 12 12 12 12 12 12 12 12 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 1 1 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 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 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| 0.000220 0.000058 0.100809 0.027712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.310922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.8074375253 254 588 254 76 76 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 39 39 39 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 0 0 0 0 0 0 0 0 0 0 0 268.29949999999985 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6.497100 0.000000 4.768812 2.856555 5.711363 5.731059 5.709148 2.450643 5.406945 6.300815 2.449548 7.121370 6.339472 1.413889 6.601859 7.320691 1.414693 8.068659 7.353557 5.528540 0.000000 4.772831 5.746192 2.857124 5.683847 5.659257 6.654289 2.451180 6.995754 6.021896 2.449205 5.478404 7.645723 1.413560 7.937040 7.101190 1.414894 6.635516 6.825811 7.846944 0.000000 4.770781 5.697802 5.698546 2.855765 5.683414 5.374401 6.773702 2.450021 7.103104 5.769509 2.450375 6.552510 7.735448 1.414432 8.034011 6.871960 1.414377 6.487707 7.798648 7.783573 0.000000 2.588397 4.111786 3.279661 3.511202 1.102994 5.266920 4.472360 3.783343 4.554376 3.358393 4.650667 6.487940 5.440779 5.037774 5.922242 4.565618 5.719479 2.114707 6.768171 5.482069 5.884644 0.000000 3.035475 2.182760 4.301068 2.827408 4.524530 1.096911 4.675565 3.392573 3.438203 5.409174 3.190547 2.173763 5.972972 4.145488 3.920261 6.564572 3.980811 4.927110 3.439744 6.808730 4.401526 5.413028 0.000000 3.061053 2.850577 2.183988 4.488571 4.385360 3.705126 1.096790 5.769443 2.882111 3.438266 4.695142 4.413417 2.172453 6.928513 3.748490 3.919977 6.060995 5.152271 4.434448 3.438979 7.054876 4.911173 4.240817 0.000000 3.022190 3.922318 4.716273 2.183588 2.941398 4.167961 5.909959 1.097446 5.015061 5.131051 3.438203 5.374638 7.163146 2.173852 6.055960 6.533108 3.919756 3.292835 6.211547 7.433062 3.439951 3.389016 3.770024 6.032039 0.000000 3.021689 2.187152 3.579846 4.827897 3.246088 3.439465 3.471499 5.576613 1.097614 4.831418 5.751596 3.919203 4.649584 6.945633 2.171356 5.737696 7.087034 3.210820 3.438371 5.664199 7.606688 4.102582 4.352684 2.885724 5.300645 0.000000 3.007311 4.823071 2.189053 3.270503 3.416727 5.731581 3.440053 4.207742 5.599700 1.098060 3.467357 7.078068 3.918162 5.092624 6.971150 2.168835 4.499202 4.769100 7.617543 3.436908 5.219183 2.930725 5.583626 4.355187 4.587152 5.341479 0.000000 3.036336 3.989174 2.935200 2.185180 4.695876 4.043530 3.654385 3.438972 5.238582 3.211831 1.097290 5.296211 4.445950 3.920127 6.258326 4.090994 2.172611 5.836163 6.284999 4.637627 3.439270 4.953598 3.444475 4.045440 4.351830 5.627353 3.302609 0.000000 5.094658 3.457569 6.198828 5.304957 6.364379 2.178191 6.115185 5.725724 3.917810 7.494942 5.622799 1.096153 7.328411 6.386998 3.440386 8.516247 6.294000 6.381503 2.180307 8.446581 6.650552 7.391529 2.497494 5.301544 5.879951 5.015351 7.849688 5.703522 0.000000 5.109781 5.328806 3.457182 6.320448 6.230462 6.116472 2.178208 7.696482 5.270019 3.916491 6.176805 6.758865 1.096204 8.737419 6.002656 3.439883 7.430572 7.155016 6.709762 2.179938 8.624193 6.403879 6.510042 2.494949 8.078202 5.020784 5.014333 5.261727 7.545225 0.000000 5.088502 5.932509 6.498752 3.458370 5.344345 5.718233 7.702492 2.178418 7.200692 6.659844 3.919136 6.820524 8.837344 1.096210 8.105694 7.942785 3.440534 5.769243 7.941982 8.947615 2.180808 5.574220 4.919525 7.896134 2.498389 7.640193 5.966061 5.016321 6.975763 9.768896 0.000000 5.085048 3.459888 5.721038 6.589735 5.528118 3.919563 5.252096 7.234234 2.177929 7.087914 7.380904 3.440428 6.296715 8.473398 1.096169 7.895381 8.598899 5.172260 2.181291 7.553943 9.091711 6.492313 5.016424 4.295806 6.958733 2.494540 7.677575 7.231751 4.348818 6.306070 9.098089 0.000000 5.075860 6.594387 3.459915 5.525125 5.586106 7.517148 3.919444 6.609224 7.122939 2.177703 5.310475 8.732485 3.439814 7.371329 8.394677 1.096178 6.231112 6.877500 9.126697 2.181382 7.207517 5.042942 7.455019 5.016144 7.064754 6.731218 2.490840 4.722335 9.508451 4.348423 8.290781 8.950951 0.000000 5.095010 5.973669 5.347929 3.458024 6.475975 5.624357 6.143696 3.918519 7.354749 5.324619 2.178049 6.754652 6.823088 3.440587 8.254116 6.096134 1.096160 7.514308 7.995324 6.806789 2.180860 6.641670 4.670973 6.504377 5.015904 7.867410 5.047089 2.495905 6.823290 7.606312 4.348895 9.304708 6.415521 0.000000 3.931158 4.526305 5.154904 4.971697 2.154582 5.599471 6.045514 4.806771 4.513662 5.636749 6.346903 6.475744 7.166326 6.061113 5.560794 6.822131 7.345322 1.098890 6.462134 7.509167 7.226526 2.459262 5.991078 6.096690 3.930589 4.038858 5.358591 6.789802 7.387232 7.952465 6.291517 5.915051 7.394176 8.378326 0.000000 3.109970 2.990733 4.659051 4.266104 2.151655 3.928800 5.346009 4.251221 2.965876 5.553783 5.620654 4.663301 6.647893 5.571799 3.884437 6.814752 6.677702 1.097823 4.647849 7.291714 6.660157 3.109202 4.461626 5.110069 3.483341 2.840389 5.496313 6.022252 5.572154 7.323521 5.922278 4.382988 7.591257 7.691493 1.865055 0.000000 5.865005 3.952758 6.758994 6.781816 6.759494 3.444790 6.354348 7.303077 3.443692 8.176010 7.342110 2.181520 7.471900 8.261276 2.182020 9.074620 8.295340 6.487067 1.096204 8.767782 8.719356 7.825060 4.344505 5.332012 7.198158 4.342670 8.700760 7.272314 2.514183 7.466121 8.837356 2.515032 10.144623 8.893428 7.365641 5.548923 0.000000 5.868956 6.799286 3.953300 6.731740 6.704254 7.680367 3.445468 8.040769 7.008626 3.443349 6.434245 8.617995 2.181615 8.930841 8.024083 2.182251 7.513850 7.857172 8.775775 1.096176 8.700914 6.464551 7.834604 4.343513 8.499938 6.618661 4.340593 5.548785 9.397163 2.514330 9.945296 8.409933 2.515183 7.581056 8.494646 8.341000 9.652492 0.000000 5.866981 6.743924 6.748745 3.952000 6.733190 6.319966 7.803610 3.444242 8.154436 6.744311 3.444513 7.417337 8.711635 2.181929 9.034346 7.775699 2.181874 7.499332 8.712762 8.704009 1.096236 6.892899 5.299770 8.091921 4.344873 8.687032 6.157048 4.343752 7.400203 9.587632 2.514553 10.103012 8.030179 2.514686 8.192014 7.663903 9.587309 9.575464 0.000000 C20H18Si 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 0 0 0 0 0 0 0 0 0 0 0 268.29949999999985 AuxInfo=1/0/N:18,5,19,20,21,12,15,13,16,14,17,6,9,7,10,8,11,2,3,4,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5;s12s15;s13s16;s14s17;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2785924 0.2728319 0.1819765 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= 13861 NPrTT= 69872 LenC2= 12448 LenP2D= 39165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.51D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1060.82551673373 -1060.95242625038 -0.126909516647 -1061.14952521538 -0.197098965005 -1061.14222195917 0.007303256211 -1061.16761645290 -0.025394493732 -1061.16845039616 -0.000833943258 -1061.16848409634 -0.000033700180 -1061.16849050685 -0.000006410512 -1061.16867772384 -0.000187216991 -1061.16868296143 -0.000005237590 -1061.16868194209 0.000001019345 -1061.16868316815 -0.000001226062 -1061.16868317676 -0.000000008613 -1061.16868317767 -0.000000000911 -1061.16868317777 -0.000000000092 -1061.16868317779 -0.000000000023 -1061.16868318 16 1.055946383413e+03 -5.715491395292e+03 1.980568891175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.65D+02 7.32D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 9.23D+01 1.36D+00. 117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.99D-01 5.08D-02. 117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.03D-04 8.00D-04. 86 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.97D-08 2.02D-05. 13 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 4.85D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.38D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 570 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.559 -1.755 243.158 -3.998 -7.304 190.397 470.428 -7.233 429.653 -11.318 -20.115 365.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5620.300S 2017-06-16T13:24:15.000+02:00 -65.44378 -9.90800 -9.90728 -9.90650 -9.90650 -9.90606 -9.90558 -9.90529 -9.90521 -9.90512 -9.90499 -9.90436 -9.90435 -9.90412 -9.90411 -9.90301 -9.90137 -9.89813 -9.89710 -9.89697 -9.89168 -5.06542 -3.47586 -3.47572 -3.47556 -0.77213 -0.76940 -0.76860 -0.68819 -0.67395 -0.67226 -0.67139 -0.67006 -0.66657 -0.66578 -0.55486 -0.54273 -0.54057 -0.53930 -0.53218 -0.53125 -0.51273 -0.47651 -0.45912 -0.45827 -0.42900 -0.40500 -0.40042 -0.39966 -0.39529 -0.39468 -0.39385 -0.38674 -0.37103 -0.37021 -0.36979 -0.35553 -0.34938 -0.34728 -0.32268 -0.32207 -0.32089 -0.31586 -0.29800 -0.29708 -0.29689 -0.26952 -0.26727 -0.26233 -0.23763 -0.22740 -0.22686 -0.22439 -0.22304 -0.22256 -0.21938 -0.05305 -0.04659 -0.04516 -0.04117 -0.03476 -0.03404 -0.03037 0.06370 0.06933 0.07644 0.07924 0.09591 0.09847 0.11148 0.11610 0.12183 0.12732 0.12904 0.13310 0.13506 0.13612 0.14226 0.14353 0.14538 0.14829 0.14996 0.16078 0.16227 0.17319 0.17630 0.18398 0.20097 0.21101 0.21795 0.22008 0.22452 0.23570 0.23777 0.24909 0.25093 0.25845 0.25894 0.26636 0.26715 0.27017 0.27562 0.28753 0.29042 0.29694 0.29729 0.30190 0.31219 0.31965 0.32362 0.33122 0.33711 0.35121 0.35592 0.35865 0.36065 0.36332 0.37023 0.37223 0.37501 0.37833 0.38007 0.38517 0.39038 0.39549 0.40143 0.40335 0.41094 0.41167 0.42316 0.42624 0.43231 0.43646 0.44026 0.44612 0.44738 0.44950 0.45884 0.46094 0.47176 0.48032 0.49164 0.49923 0.50793 0.51657 0.52925 0.53858 0.55096 0.55881 0.56353 0.58212 0.58466 0.60344 0.61255 0.61871 0.62392 0.62760 0.63146 0.64433 0.65241 0.65821 0.66974 0.67975 0.69283 0.71106 0.72696 0.73728 0.74154 0.77052 0.79003 0.81712 0.83378 0.86356 0.87285 0.90301 0.90468 0.91332 0.91903 0.93288 0.93535 0.94178 0.96377 0.97205 0.99541 0.99712 1.02274 1.03182 1.03790 1.04215 1.05961 1.08598 1.12646 1.13102 1.13344 1.14661 1.16979 1.18252 1.19454 1.21022 1.26173 1.26921 1.29003 1.30937 1.35599 1.36123 1.37504 1.49508 1.50221 1.51816 5.11919 5.17608 5.20688 5.72684 22.34426 22.34621 22.37020 22.45458 22.54762 22.55110 22.55591 22.56166 22.56580 22.57933 22.65529 22.65964 22.66544 22.68229 22.68358 22.68602 22.69166 22.78125 22.78398 22.78703 143.10498 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 29 30 31 32 33 34 35 36 37 38 39 Si C C C C C C C C C C 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 H H 1.389193 -0.203128 -0.178090 -0.183078 -0.451374 -0.305659 -0.311045 -0.311396 -0.338337 -0.319517 -0.312913 -0.233178 -0.236058 -0.233678 -0.250624 -0.243475 -0.240327 -0.524880 -0.233225 -0.234366 -0.235457 0.210713 0.251466 0.252319 0.243128 0.249833 0.235935 0.249064 0.227433 0.226821 0.226424 0.228750 0.227113 0.228240 0.213285 0.235179 0.228626 0.228235 0.228050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Si C C C C C C C C C C C C C C C C C C C C 1.389193 -0.203128 -0.178090 -0.183078 -0.240661 -0.054193 -0.058727 -0.068269 -0.088505 -0.083582 -0.063849 -0.005745 -0.009237 -0.007254 -0.021874 -0.016362 -0.012087 -0.076417 -0.004598 -0.006130 -0.007407 0.00000 -1.00683685e-02 -4.37446871e-02 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