Gaussian 09 GINC-KIMIK2020 CBGUSER 000137124 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.35279999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:36SiSiSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2865.inp" -scrdir="/scratch/" chk=000137124.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 000137124 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 28 28 28 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 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 8 4 6 9 10 5 6 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 1.873 1.8731 1.9098 1.8743 1.8731 1.8732 1.9096 1.8743 1.873 1.8729 1.8744 1.9098 1.0951 1.0955 1.0956 1.095 1.095 1.0956 1.0936 1.0936 1.0936 1.0943 1.0907 1.0944 1.0936 1.0936 1.0936 1.0906 1.0944 1.0943 1.0905 1.0943 1.0943 1.0936 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 4 4 4 5 5 7 4 4 4 6 6 9 5 5 5 6 6 11 1 1 1 2 2 13 1 1 1 3 3 15 2 2 2 3 3 17 1 1 1 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 8 7 8 8 6 9 10 9 10 10 6 11 12 11 12 12 2 13 14 13 14 14 3 15 16 15 16 16 3 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 112.9347 106.279 112.4229 106.2874 112.4352 105.8144 112.9262 106.2788 112.4392 106.2914 112.4201 105.8191 112.9423 112.419 106.2877 112.441 106.2795 105.8026 111.8168 110.0279 108.8733 110.0301 108.8711 107.0909 111.8323 108.8673 110.0263 108.866 110.0303 107.087 111.8283 110.029 108.8598 110.0307 108.8764 107.085 110.0403 110.0469 110.0393 108.8945 108.8989 108.8895 110.3391 112.409 110.3397 107.836 107.9347 107.8289 110.0497 110.0532 110.0482 108.8756 108.8999 108.8823 112.4083 110.3313 110.3389 107.8362 107.837 107.9361 112.4051 110.338 110.3328 107.8355 107.8332 107.9435 110.044 110.0487 110.0422 108.9066 108.8879 108.8797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 6 6 6 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 11 11 11 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 13 14 1 13 14 1 13 14 3 17 18 3 17 18 3 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 52.0786 174.6675 -68.2552 168.2343 -69.1769 47.9004 -76.4488 46.14 163.2173 -52.054 68.2793 -174.6526 -168.2046 -47.8714 69.1968 76.4671 -163.1996 -46.1315 179.724 -60.274 59.7213 -59.7284 60.2736 -179.7311 60.0069 -179.991 -59.9958 -55.9618 64.4491 -175.1488 175.2497 -64.3394 56.0628 59.6358 -179.9533 -59.5512 -52.0841 -174.6716 68.251 -168.2399 69.1725 -47.9048 76.4292 -46.1583 -163.2357 52.0684 174.6668 -68.2703 168.2168 -69.1849 47.878 -76.4548 46.1435 163.2064 -59.7237 60.2649 -179.7392 179.7366 -60.2748 59.7211 60.0144 -179.997 -60.0012 -64.4347 55.9705 175.1538 64.3431 -175.2517 -56.0684 179.9568 -59.638 59.5453 52.036 -68.298 174.6323 -76.5027 163.1633 46.0936 168.1914 47.8574 -69.2123 -52.0437 -174.6411 68.2853 76.4836 -46.1137 -163.1873 -168.204 69.1986 -47.875 64.382 -175.2112 -56.0183 -64.4186 55.9882 175.181 179.981 -59.6122 59.5806 59.7092 179.7297 -60.2841 -179.7341 -59.7135 60.2727 -60.0018 60.0188 -179.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8778 NPrTT= 40224 LenC2= 8290 LenP2D= 25105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.53D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00638 0.00640 0.00656 0.01107 0.01108 0.01136 0.01258 0.01260 0.02689 0.02714 0.03054 0.03953 0.04633 0.04638 0.05263 0.05266 0.05296 0.05457 0.05464 0.05471 0.05707 0.05711 0.05712 0.05716 0.05721 0.05725 0.05888 0.05900 0.05913 0.06094 0.06100 0.06127 0.06730 0.06743 0.06951 0.07891 0.09538 0.09544 0.09559 0.10117 0.10124 0.13732 0.13772 0.13809 0.14316 0.15291 0.15381 0.15412 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.16094 0.16409 0.19076 0.19082 0.20690 0.20716 0.20720 0.20783 0.21031 0.21039 0.21049 0.21115 0.21119 0.21941 0.33747 0.34052 0.34173 0.34182 0.34232 0.34239 0.34255 0.34308 0.34311 0.34315 0.34316 0.34318 0.34389 0.34396 0.34397 0.34398 0.34398 0.34400 0.34402 0.34405 0.34527 0.34740 0.34751 0.38313 RFO step: Lambda=-6.70916939D-08. 1 2 0.00104669 0.00000079 0.00000080 0.00000028 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 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 A67 A68 A69 A70 A71 A72 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 D101 D102 D103 D104 D105 D106 D107 D108 3.63625 3.63518 3.62866 3.62545 3.63629 3.63438 3.62854 3.62607 3.63638 3.63620 3.62557 3.62895 2.09768 2.10007 2.09997 2.09768 2.09764 2.10011 2.09040 2.08984 2.09047 2.09034 2.08707 2.09045 2.09043 2.08983 2.09038 2.08735 2.09052 2.09045 2.08722 2.09047 2.09039 2.09033 2.09041 2.08982 1.90993 1.90280 1.93092 1.90297 1.93119 1.88550 1.91120 1.90056 1.93254 1.90130 1.93329 1.88426 1.91092 1.93376 1.89982 1.93103 1.90251 1.88514 2.05789 1.89784 1.87616 1.89746 1.87556 1.84793 2.05735 1.87729 1.89716 1.87555 1.89755 1.84802 2.05905 1.89809 1.87540 1.89686 1.87571 1.84757 1.93628 1.93651 1.93662 1.88373 1.88451 1.88407 1.92934 1.95781 1.93004 1.88187 1.88066 1.88144 1.93651 1.93576 1.93717 1.88362 1.88472 1.88393 1.96281 1.92735 1.92808 1.88058 1.88122 1.88102 1.96045 1.92781 1.92884 1.88154 1.88156 1.88095 1.93538 1.93821 1.93540 1.88479 1.88419 1.88377 0.83835 3.00729 -1.28280 2.91823 -1.19601 0.79708 -1.29388 0.87507 2.86816 -0.83919 1.28249 -3.00726 -2.91898 -0.79730 1.19614 1.29287 -2.86864 -0.87520 -3.13112 -1.03730 1.05718 -1.04691 1.04692 3.14140 1.05279 -3.13657 -1.04209 -1.04090 1.06010 -3.12215 3.12256 -1.05962 1.04131 1.04065 -3.14153 -1.04060 -0.83519 -3.00432 1.28627 -2.91246 1.20159 -0.79101 1.30158 -0.86755 -2.86015 0.83264 3.00188 -1.28890 2.90945 -1.20449 0.78791 -1.30369 0.86555 2.85796 -1.05114 1.04221 3.13638 -3.13459 -1.04124 1.05293 1.04806 3.14141 -1.04760 -1.05383 1.04750 3.12668 1.07001 -3.11184 -1.03266 -3.13284 -1.03150 1.04768 0.83685 -1.28572 3.00472 -1.29770 2.86291 0.87017 2.91499 0.79242 -1.20032 -0.83351 -3.00336 1.28787 1.30268 -0.86717 -2.85912 -2.90998 1.20335 -0.78860 1.05114 -3.13076 -1.05089 -1.07164 1.02964 3.10951 3.13050 -1.05140 1.02847 1.05686 -3.13063 -1.03622 3.14024 -1.04725 1.04717 -1.04391 1.05178 -3.13699 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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-0.00018 -0.00002 -0.00012 -0.00010 0.00009 0.00013 0.00017 -0.00004 0.00001 0.00005 -0.00010 -0.00005 -0.00001 -0.00036 -0.00036 -0.00033 -0.00033 -0.00032 -0.00029 -0.00034 -0.00034 -0.00031 0.00009 -0.00006 0.00001 0.00024 0.00009 0.00016 0.00020 0.00005 0.00012 0.00008 0.00008 -0.00012 0.00014 0.00006 0.00006 -0.00013 0.00014 0.00006 0.00008 0.00014 -0.00014 0.00008 -0.00008 -0.00007 0.00008 0.00008 -0.00008 -0.00001 0.00002 -0.00001 0.00003 -0.00010 0.00003 -0.00001 0.00002 -0.00001 -0.00009 0.00003 0.00003 -0.00010 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00062 0.00003 -0.00029 0.00004 -0.00020 -0.00020 0.00063 0.00008 -0.00032 0.00011 -0.00040 -0.00010 0.00053 -0.00032 0.00012 -0.00031 0.00008 -0.00010 0.00004 -0.00054 0.00047 -0.00047 0.00050 0.00003 0.00001 0.00042 -0.00048 0.00048 -0.00042 0.00002 -0.00003 -0.00052 0.00055 -0.00050 0.00050 0.00003 0.00006 0.00002 0.00003 -0.00006 0.00003 -0.00007 -0.00028 0.00034 -0.00025 0.00018 -0.00017 0.00018 0.00000 0.00006 0.00002 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-0.00148 -0.00123 -0.00168 0.00038 0.00045 0.00041 0.00115 0.00121 0.00117 0.00076 0.00082 0.00078 3.63634 3.63527 3.62854 3.62559 3.63635 3.63444 3.62841 3.62621 3.63644 3.63627 3.62571 3.62882 2.09777 2.10000 2.09990 2.09776 2.09772 2.10004 2.09039 2.08986 2.09046 2.09037 2.08697 2.09049 2.09042 2.08985 2.09037 2.08725 2.09055 2.09048 2.08712 2.09049 2.09042 2.09032 2.09040 2.08984 1.91054 1.90283 1.93063 1.90301 1.93099 1.88529 1.91182 1.90064 1.93222 1.90141 1.93288 1.88416 1.91145 1.93344 1.89994 1.93072 1.90259 1.88503 2.05793 1.89730 1.87663 1.89699 1.87606 1.84796 2.05736 1.87770 1.89668 1.87603 1.89713 1.84804 2.05902 1.89757 1.87596 1.89636 1.87621 1.84760 1.93634 1.93653 1.93665 1.88367 1.88453 1.88400 1.92906 1.95816 1.92979 1.88205 1.88049 1.88162 1.93652 1.93581 1.93720 1.88358 1.88474 1.88386 1.96300 1.92717 1.92790 1.88075 1.88139 1.88086 1.96065 1.92765 1.92861 1.88172 1.88173 1.88079 1.93542 1.93823 1.93544 1.88481 1.88413 1.88370 0.83709 3.00495 -1.28513 2.91741 -1.19791 0.79518 -1.29511 0.87276 2.86585 -0.83813 1.28454 -3.00520 -2.91834 -0.79567 1.19777 1.29385 -2.86666 -0.87322 -3.13087 -1.03707 1.05735 -1.04586 1.04794 -3.14083 1.05349 -3.13589 -1.04147 -1.04128 1.05999 -3.12198 3.12174 -1.06018 1.04104 1.04002 3.14128 -1.04068 -0.83397 -3.00199 1.28855 -2.91180 1.20337 -0.78928 1.30251 -0.86551 -2.85816 0.83163 2.99971 -1.29101 2.90898 -1.20612 0.78634 -1.30446 0.86363 2.85610 -1.05085 1.04248 3.13662 -3.13517 -1.04184 1.05230 1.04796 3.14129 -1.04776 -1.05272 1.04883 3.12759 1.07142 -3.11021 -1.03146 -3.13158 -1.03003 1.04873 0.83596 -1.28757 3.00281 -1.29835 2.86131 0.86850 2.91458 0.79106 -1.20175 -0.83264 -3.00132 1.28987 1.30330 -0.86538 -2.85738 -2.90962 1.20488 -0.78712 1.04976 -3.13189 -1.05247 -1.07327 1.02827 3.10769 3.12902 -1.05263 1.02679 1.05724 -3.13019 -1.03581 3.14139 -1.04604 1.04834 -1.04315 1.05261 -3.13621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.005344 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078672e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 8 4 6 9 10 5 6 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 1.9242 1.9237 1.9202 1.9185 1.9242 1.9232 1.9201 1.9188 1.9243 1.9242 1.9186 1.9204 1.11 1.1113 1.1113 1.11 1.11 1.1113 1.1062 1.1059 1.1062 1.1062 1.1044 1.1062 1.1062 1.1059 1.1062 1.1046 1.1063 1.1062 1.1045 1.1062 1.1062 1.1062 1.1062 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 4 4 4 5 5 7 4 4 4 6 6 9 5 5 5 6 6 11 1 1 1 2 2 13 1 1 1 3 3 15 2 2 2 3 3 17 1 1 1 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 8 7 8 8 6 9 10 9 10 10 6 11 12 11 12 12 2 13 14 13 14 14 3 15 16 15 16 16 3 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 109.4307 109.0225 110.6333 109.0319 110.649 108.0309 109.5034 108.8939 110.7262 108.9363 110.7692 107.9599 109.4874 110.7964 108.8516 110.6397 109.0059 108.0103 117.9082 108.7381 107.4958 108.7165 107.4618 105.8785 117.8777 107.5606 108.6992 107.4608 108.7217 105.8837 117.9746 108.7528 107.4527 108.6821 107.4702 105.8577 110.9409 110.9538 110.9602 107.9297 107.9743 107.9494 110.5431 112.1745 110.5831 107.8233 107.7541 107.7984 110.9541 110.9108 110.9919 107.9237 107.9863 107.9413 112.4609 110.4292 110.4709 107.749 107.786 107.7744 112.3253 110.4556 110.5145 107.8041 107.8055 107.7702 110.8894 111.0511 110.8902 107.9907 107.9561 107.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 6 6 6 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 11 11 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 13 14 1 13 14 1 13 14 3 17 18 3 17 18 3 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 48.0338 172.3051 -73.4992 167.2024 -68.5262 45.6694 -74.1338 50.1375 164.3332 -48.0823 73.481 -172.3034 -167.2451 -45.6818 68.5338 74.0759 -164.3608 -50.1452 -179.4002 -59.4328 60.5721 -59.9835 59.9839 -180.0112 60.3203 -179.7123 -59.7074 -59.6392 60.7393 -178.8862 178.9097 -60.7118 59.6627 59.6249 180.0034 -59.6221 -47.8528 -172.1349 73.6976 -166.8717 68.8462 -45.3213 74.5753 -49.7068 -163.8743 47.7065 171.9948 -73.8486 166.6993 -69.0124 45.1442 -74.696 49.5923 163.7489 -60.226 59.7141 179.7014 -179.5987 -59.6587 60.3286 60.0496 179.9897 -60.0231 -60.3802 60.0175 179.1457 61.3068 -178.2955 -59.1673 -179.4984 -59.1007 60.0275 47.948 -73.6664 172.1579 -74.3529 164.0327 49.857 167.0168 45.4023 -68.7733 -47.7564 -172.0798 73.7898 74.6381 -49.6853 -163.8157 -166.7298 68.9468 -45.1836 60.2258 -179.3793 -60.2118 -61.4006 58.9943 178.1617 179.3643 -60.2408 58.9267 60.5534 -179.3722 -59.3711 179.9227 -60.0028 59.9983 -59.8118 60.2627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.35279999999995 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:36SiSiSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.102356 0.000000 3.102538 3.102550 0.000000 1.873045 1.873117 3.632717 0.000000 1.873052 3.632670 1.872988 3.122637 0.000000 3.632625 1.873200 1.872942 3.122668 3.122636 0.000000 1.909799 4.718537 4.718635 3.026727 3.026899 5.282117 0.000000 1.874269 3.924169 3.924921 3.114377 3.114606 4.654667 3.018474 0.000000 4.718367 1.909621 4.718571 3.026638 5.282121 3.026953 6.000859 5.665747 0.000000 3.924297 1.874306 3.924475 3.114764 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-0.00069 0.03424 0.04677 -0.62163 0.38876 -0.07112 0.00070 0.29239 -0.00186 -0.08555 0.57066 0.45056 0.26781 -0.74145 0.46486 -0.68312 0.27358 -0.00007 -0.01286 -0.00778 0.00192 -0.00206 0.00094 0.33613 -0.26782 -0.03136 0.18737 0.67966 -0.25873 0.94732 -0.17265 -0.02871 0.74258 -0.05494 0.00245 -0.00009 -0.15054 0.17257 0.09487 -0.23102 -0.25463 -0.17154 0.25110 -0.06664 -0.03023 0.36513 -0.20795 -0.00059 0.37691 -0.55349 0.17043 0.22779 0.05724 -0.43932 0.66738 0.72693 0.28456 -0.41954 0.14246 -0.03254 0.58927 -0.29860 -0.48416 -0.00224 0.02571 0.95271 -0.30382 -0.99722 0.36515 -1.35242 0.37841 0.06238 -0.38123 -0.00120 1.07861 0.00898 -1.12284 0.10618 0.06649 -0.02124 0.07368 0.49016 0.32314 0.32015 -0.03527 -0.18284 -0.00005 0.06532 -0.01306 -0.02048 0.25749 -0.05424 -0.04965 -0.14288 -0.19655 -0.05693 -0.16264 0.01965 -0.03156 -0.08391 0.04375 -0.00676 0.02168 -0.08377 0.02764 -0.04449 0.02329 -0.01912 -0.03457 0.00031 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74952 1.22058 0.89620 1.08472 0.78335 0.30602 1.97545 1.97504 1.97584 0.01015 0.01027 0.00993 0.43868 0.43734 0.44425 0.13646 0.15651 0.13030 0.74952 1.22058 0.89620 1.08472 0.78322 0.30639 1.97563 1.97486 1.97584 0.01010 0.01031 0.00993 0.43921 0.43680 0.44421 0.12809 0.16496 0.13055 0.74952 1.22058 0.89620 1.08472 0.78319 0.30637 1.97466 1.97584 1.97584 0.01037 0.01004 0.00993 0.43615 0.43989 0.44419 0.17488 0.11812 0.13060 1.17406 0.81433 0.67576 0.91773 0.91309 0.96927 0.90371 0.25996 0.27610 0.27709 1.17406 0.81433 0.67577 0.91781 0.95946 0.92300 0.90370 0.27327 0.26278 0.27700 1.17406 0.81433 0.67576 0.91786 0.95099 0.93138 0.90367 0.27101 0.26521 0.27701 1.17416 0.81438 0.70571 0.80346 0.91687 0.92920 0.91422 0.23884 0.25798 0.24094 1.17411 0.81436 0.70469 0.82332 0.91288 0.91265 0.95506 0.22119 0.22124 0.27563 1.17416 0.81438 0.70571 0.80348 0.91163 0.93448 0.91421 0.23065 0.26613 0.24095 1.17411 0.81436 0.70471 0.82323 0.91295 0.91262 0.95505 0.22120 0.22123 0.27557 1.17411 0.81436 0.70471 0.82320 0.91252 0.91307 0.95501 0.22127 0.22119 0.27557 1.17416 0.81438 0.70571 0.80344 0.94059 0.90546 0.91415 0.27566 0.22111 0.24097 0.50243 0.23271 0.50265 0.23025 0.50263 0.23034 0.50247 0.23265 0.50246 0.23262 0.50259 0.23035 0.50877 0.26235 0.50895 0.26380 0.50875 0.26237 0.50675 0.25247 0.51207 0.25357 0.50673 0.25249 0.50875 0.26234 0.50892 0.26382 0.50875 0.26235 0.51210 0.25348 0.50673 0.25250 0.50676 0.25241 0.51213 0.25350 0.50676 0.25245 0.50675 0.25245 0.50875 0.26238 0.50877 0.26231 0.50890 0.26391 0.0016 -0.0010 -0.3529 0.3529 -103.0508 -103.0429 -101.2571 -0.0013 0.0007 -0.0008 -0.6005 -0.5926 1.1932 -0.0013 0.0007 -0.0008 18.1367 4.7418 15.0859 -18.1187 -4.7630 -12.9103 0.0034 -0.0034 -12.9134 -0.0019 -1972.6965 -1972.1822 -856.1191 -0.0086 13.0872 -0.0144 3.4043 0.0161 0.0001 -657.4988 -484.5446 -484.4145 -3.4382 -13.0682 -0.0065 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 0 192.35279999999995 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:36SiSiSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297188 0.000000 3.296218 3.297445 0.000000 1.924222 1.924240 3.749433 0.000000 1.923656 3.749914 1.924291 3.140994 0.000000 3.749769 1.923229 1.924192 3.142070 3.142587 0.000000 1.920205 4.910710 4.910304 3.130246 3.129969 5.410994 0.000000 1.918504 4.086843 4.085391 3.159912 3.159745 4.729803 3.106190 0.000000 4.907963 1.920143 4.908055 3.127705 5.405075 3.127708 6.191504 5.841674 0.000000 4.094715 1.918832 4.097699 3.161968 4.742689 3.161954 5.846979 3.958902 3.105006 0.000000 4.092413 4.094031 1.918571 4.738899 3.163133 3.160064 5.845906 3.955550 5.847702 3.971165 0.000000 4.907099 4.909100 1.920360 5.405878 3.127096 3.130025 6.191305 5.839588 6.188661 5.851909 3.105963 0.000000 2.511408 2.511121 4.748391 1.110046 4.087348 4.087679 3.384106 3.263787 3.383786 3.262586 5.494774 6.475818 0.000000 2.494676 2.494208 4.151191 1.111311 3.423739 3.426408 3.169911 4.077026 3.163436 4.077331 5.465763 5.539149 1.772637 0.000000 2.495051 4.151310 2.494203 3.424417 1.111257 3.426445 3.170831 4.077462 5.537568 5.468744 4.078441 3.163134 4.426923 3.339502 0.000000 2.510345 4.748968 2.511238 4.087107 1.110044 4.088410 3.383317 3.263060 6.475184 5.499140 3.265417 3.382427 4.926221 4.425961 1.772652 0.000000 4.747436 2.510697 2.510578 4.088004 4.087976 1.110025 6.479557 5.482267 3.385938 3.262441 3.259515 3.386819 4.926139 4.429195 4.428565 4.926243 0.000000 4.154755 2.493177 2.494298 3.427555 3.427758 1.111333 5.549933 5.460714 3.162094 4.076868 4.075779 3.165456 4.429265 3.344664 3.344395 4.429682 1.772393 0.000000 2.535585 5.763482 5.224308 4.098168 3.339916 6.057670 1.106194 3.315650 7.176587 6.571179 6.003214 6.355193 4.385180 4.208598 3.424143 3.221982 7.100362 6.238411 0.000000 2.535550 5.090945 5.094223 3.335489 3.340017 5.454902 1.105894 4.077744 6.145908 6.327352 6.329974 6.151674 3.719853 2.995650 3.002260 3.725953 6.560593 5.368674 1.788819 0.000000 2.535873 5.229094 5.763773 3.345392 4.098020 6.061138 1.106229 3.310691 6.362621 6.005081 6.567535 7.177606 3.227936 3.431062 4.211556 4.382074 7.103691 6.243369 1.789596 1.789071 0.000000 2.528563 4.453580 5.070998 3.367316 4.117282 5.453223 3.303044 1.106158 6.015660 4.168847 4.944680 6.871803 3.094145 4.283257 4.931536 4.286447 6.197154 6.159681 3.607928 4.321892 3.126573 0.000000 2.549480 3.776622 3.774787 3.401337 3.401096 4.351314 4.086317 1.104430 5.595366 3.254390 3.249643 5.592756 3.561502 4.433764 4.433876 3.560756 4.920872 5.244822 4.339626 4.971286 4.335780 1.786398 0.000000 2.529156 5.072847 4.452974 4.117953 3.368154 5.454022 3.303668 1.106220 6.873992 4.948805 4.167475 6.013843 4.287463 4.931564 4.284662 3.094409 6.197677 6.160466 3.132523 4.324704 3.600990 1.787057 1.786164 0.000000 5.224470 2.535719 5.762207 3.339250 6.054160 4.096063 6.357360 6.002605 1.106209 3.311991 6.572456 7.174921 3.224144 3.418087 6.228575 7.098772 4.385617 4.202598 7.390874 6.367506 6.335426 5.972079 5.812742 7.083936 0.000000 5.086322 2.534904 5.085262 3.334103 5.442711 3.333977 6.146878 6.321212 1.105891 4.076551 6.325209 6.140767 3.723113 2.990728 5.349595 6.548940 3.725296 2.989369 7.151323 5.904090 6.376902 6.541707 6.214878 7.302938 1.788760 0.000000 5.762719 2.536215 5.226699 4.096607 6.056032 3.341045 7.178378 6.565034 1.106181 3.312342 6.008919 6.358574 4.383719 4.204254 6.230655 7.100612 3.228446 3.417942 8.122846 7.153633 7.396202 6.793916 6.163969 7.581772 1.789706 1.788938 0.000000 3.788992 2.553729 3.800176 3.405359 4.376147 3.413287 5.602576 3.252301 4.087707 1.104577 3.277303 5.618853 3.557646 4.438253 5.265772 4.950073 3.568566 4.444777 6.172801 6.225221 5.812463 3.577216 2.365465 4.134665 4.336285 4.973421 4.340404 0.000000 4.467460 2.527367 5.084612 3.371186 5.469556 4.117896 6.025236 4.183369 3.295324 1.106256 4.964841 6.884163 3.095633 4.282487 6.169438 6.219060 4.283833 4.928062 6.806626 6.548326 5.979256 4.096158 3.600200 5.228267 3.120935 4.316056 3.595245 1.785752 0.000000 5.077345 2.527916 4.460020 4.118652 5.461875 3.365075 6.877444 4.945194 3.303969 1.106221 4.179035 6.021299 4.287140 4.930368 6.163297 6.209862 3.088474 4.277705 7.585132 7.307809 7.085749 5.211872 4.131204 5.872618 3.607216 4.323118 3.130506 1.786144 1.787368 0.000000 3.783000 3.793792 2.551622 4.368194 3.403403 3.409348 5.597529 3.246452 5.612631 3.275634 1.104508 4.087385 4.941589 5.258471 4.436028 3.557867 3.565318 4.441113 5.808988 6.222315 6.164538 4.127934 2.358747 3.574206 6.182640 6.230259 5.830003 2.396084 4.161431 3.604306 0.000000 5.073938 4.453016 2.527471 5.455755 4.119432 3.360776 6.875466 4.940872 6.013360 4.174998 1.106227 3.306693 6.202783 6.158273 4.931099 4.290260 3.082516 4.274715 7.083282 7.309178 7.580807 5.867051 4.125424 5.210057 6.793414 6.537267 5.970052 3.601107 5.222796 4.085385 1.786299 0.000000 4.468040 5.082636 2.528252 5.468469 3.375568 4.117310 6.027813 4.181473 6.881378 4.965271 1.106186 3.296265 6.217245 6.169376 4.287239 3.102101 4.280968 4.928673 5.980982 6.556336 6.805050 5.225705 3.595754 4.096173 7.591790 7.307527 7.090463 4.163379 5.899545 5.226397 1.786281 1.787269 0.000000 5.224076 5.762479 2.534995 6.055341 3.340242 4.097571 6.359130 5.998988 7.174717 6.574499 3.310144 1.106155 7.099489 6.231464 3.421526 3.224053 4.384635 4.206472 6.329828 6.377691 7.392104 7.080383 5.807490 5.968670 8.120400 7.147392 7.391854 6.186389 7.592543 6.798834 4.333460 3.607314 3.119047 0.000000 5.762278 5.226570 2.537233 6.055821 4.096636 3.341675 7.178131 6.564846 6.356218 6.013557 3.316555 1.106197 7.100414 6.230473 4.203084 4.384288 3.227947 3.417987 7.389814 7.157874 8.123994 7.581214 6.163646 6.794548 7.390512 6.364918 6.333008 5.836834 7.094210 5.978663 4.343921 3.136930 3.599032 1.789724 0.000000 5.083744 5.088506 2.534816 5.444133 3.330082 3.339013 6.143821 6.317640 6.143937 6.331077 4.077076 1.105885 6.550307 5.351846 2.986314 3.717025 3.730120 2.996259 6.364421 5.906967 7.151345 7.299499 6.211632 6.537491 7.149545 5.898775 6.371969 6.237722 7.311485 6.547223 4.972172 4.326100 4.316174 1.789080 1.788840 0.000000 0.5666075 0.5660335 0.3850855 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= 185 185 186 186 186 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 40224 LenC2= 8233 LenP2D= 24698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.89D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1224.19831961808 -1224.43933416987 -0.241014551789 -1224.88974941727 -0.450415247403 -1224.88994667833 -0.000197261056 -1224.89074074514 -0.000794066811 -1224.89075805800 -0.000017312864 -1224.89075943027 -0.000001372264 -1224.89113384658 -0.000374416313 -1224.89113455114 -0.000000704558 -1224.89113455109 0.000000000046 -1224.89113457309 -0.000000021994 -1224.89113457462 -0.000000001530 -1224.89113457473 -0.000000000118 -1224.89113457472 0.000000000018 -1224.89113457 14 1.220912908163e+03 -5.152898625734e+03 1.577752974832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.37016011e-04 -4.11907614e-04 -1.38846781e-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 26 27 28 29 30 31 32 33 34 35 36 14 14 14 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 1 1 1 1 1 1 0.020608198 0.029926857 0.013085798 0.015167208 -0.032959470 0.013428012 -0.036474418 0.003322747 0.013081147 -0.006258783 0.000508769 -0.003182853 0.002814800 -0.005801421 -0.002962588 0.004051595 0.004966328 -0.003136181 -0.002477875 -0.003564924 -0.004261722 -0.001664260 -0.002392873 -0.006256387 -0.001800870 0.003871731 -0.004190517 -0.001192461 0.002592219 -0.006147216 0.002855416 -0.000268162 -0.006179866 0.004279439 -0.000330391 -0.004129711 0.006333441 -0.000565861 -0.003155634 0.000728924 -0.000028417 0.007777027 -0.000282696 0.000696143 0.007700360 -0.002686798 0.005807834 -0.003225306 -0.003694242 -0.005230356 -0.003176453 -0.000438455 -0.000605175 0.007707342 -0.001435495 0.008219032 -0.000494069 0.000277879 0.000437352 0.007882400 0.008235560 0.001495588 -0.000508548 0.006937940 0.000014259 -0.001778513 -0.003439803 -0.004902893 -0.007337271 -0.002358534 0.006516118 -0.001814622 0.007830574 -0.002841838 -0.000536738 0.000231152 -0.000484443 0.007809366 -0.002794629 -0.007868706 -0.000523008 -0.002447686 0.005413450 -0.007669357 0.006846009 -0.001129215 -0.001770587 -0.003537059 -0.006019136 -0.001768958 0.005945685 -0.000433791 -0.007423627 -0.004425123 -0.005376600 -0.001786964 -0.003479979 0.006024891 -0.001766716 -0.005305625 0.006324157 -0.000552881 -0.006440009 -0.005368565 -0.000484349 -0.000509021 0.000034761 0.007749190 0.036474418 0.007709914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.90972271412 -1224.90973016478 -0.000007450662 -1224.90973015341 0.000000011377 -1224.90973017439 -0.000000020983 -1224.90973017454 -0.000000000153 -1224.90973017458 -0.000000000039 -1224.90973017460 -0.000000000016 -1224.90973017 7 1.219867599220e+03 -5.090210466787e+03 1.547067819632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.430306 -65.430245 -65.430219 -9.864898 -9.864884 -9.864813 -9.862906 -9.862888 -9.862818 -9.859365 -9.859362 -9.859340 -5.050512 -5.050464 -5.050437 -3.460985 -3.460935 -3.460908 -3.460885 -3.460838 -3.460811 -3.460786 -3.460737 -3.460717 -0.653579 -0.630838 -0.630810 -0.605525 -0.601252 -0.601205 -0.595636 -0.589620 -0.589514 -0.413607 -0.413555 -0.398097 -0.373636 -0.365006 -0.361563 -0.361501 -0.356816 -0.350833 -0.350688 -0.340478 -0.340443 -0.335675 -0.333634 -0.333073 -0.332952 -0.328024 -0.327989 -0.300435 -0.273278 -0.273222 -0.255281 -0.255217 -0.251523 -0.246329 -0.226110 -0.226052 0.041490 0.053499 0.061195 0.061313 0.067077 0.077503 0.077929 0.087774 0.087858 0.097592 0.113359 0.113394 0.132276 0.139310 0.139445 0.139680 0.149442 0.153743 0.154031 0.161523 0.166793 0.166967 0.170615 0.179199 0.179382 0.186476 0.186711 0.187496 0.202802 0.206470 0.206789 0.213798 0.214360 0.221335 0.231934 0.232385 0.256407 0.261000 0.261015 0.268583 0.268726 0.279536 0.279924 0.281386 0.281724 0.290012 0.299690 0.299839 0.308428 0.347824 0.349073 0.375504 0.407365 0.407761 0.430018 0.430173 0.430706 0.452934 0.464893 0.491004 0.491133 0.500291 0.514720 0.515006 0.530140 0.530652 0.558616 0.558972 0.562866 0.613306 0.628168 0.675118 0.675285 0.726436 0.727932 0.860036 0.873152 0.879726 0.879984 0.913134 0.941396 0.942064 0.979126 0.979416 1.005917 1.052646 1.053079 1.061329 1.078913 1.083163 1.084025 1.088288 1.089376 1.099782 1.100597 1.114629 1.126459 1.148057 1.148971 1.149931 1.169386 1.169927 1.200288 1.258526 1.260788 1.315977 1.318370 1.355878 4.945870 5.003625 5.003728 5.012589 5.067829 5.067967 5.087576 5.087818 5.148707 5.579409 5.686157 5.686719 22.598266 22.605770 22.605905 22.617159 22.618797 22.619415 22.636309 22.655162 22.655222 142.918405 143.055684 143.056317 92.155468 92.155466 92.155473 15.956072 15.956161 15.956121 15.956337 15.956340 15.956335 15.956191 15.956255 15.956260 13.057812 13.057791 13.057798 12.094817 12.094663 12.095836 12.094531 12.094596 12.094817 12.094419 12.094311 12.094198 1.247916 1.287783 1.288112 1.285966 1.319923 1.320277 1.330109 1.338865 1.338913 1.456260 1.456186 1.240784 0.869124 0.889888 0.900324 0.900454 0.920299 0.924680 0.925121 0.952888 0.953014 0.968196 0.982710 0.998962 1.000420 0.999825 1.000262 1.202073 1.234752 1.234708 1.311271 1.311608 1.338837 1.304480 1.400434 1.400311 1.046128 1.272204 1.321599 1.322207 1.091178 1.070343 1.071897 1.297286 1.295214 1.133064 1.101590 1.101777 0.986306 1.148729 1.141341 1.148703 1.075409 0.995732 0.986447 1.205266 1.050427 1.051229 1.031005 1.248797 1.259496 1.116307 1.124465 1.297063 1.289185 1.257074 1.263001 1.180181 1.190155 1.175864 1.407406 1.399787 1.521382 1.382593 1.382096 1.442352 1.462209 1.541557 1.551632 1.545612 1.535661 1.488588 1.837721 1.838834 1.580833 1.539739 1.539537 1.199204 1.278018 1.283430 1.351360 1.338680 1.227400 1.905162 2.136598 2.101069 2.100956 2.281086 2.271810 2.273079 2.255856 2.259780 2.151609 2.145041 2.502154 2.075657 2.281523 2.070346 2.069480 2.183119 2.187102 3.102087 2.846948 2.963150 2.964650 2.791312 2.962768 2.962786 3.227464 3.226597 2.873381 2.627911 2.628860 2.623923 2.704006 2.574487 2.576814 2.595006 2.596684 2.624887 2.625509 2.614449 2.585668 2.616877 2.605359 2.674361 2.633138 2.633866 2.641518 2.676113 2.675959 2.742308 2.741296 2.672569 9.662087 9.676543 9.676696 9.682082 9.717781 9.717403 9.743265 9.744477 9.834603 22.076961 22.183558 22.182255 57.398665 57.396177 57.396181 57.390912 57.391160 57.391177 57.398333 57.394110 57.394099 369.789134 369.940984 369.941652 1.219867599220D+03 PT1592.600S 2017-07-12T04:39:03.000+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 26 27 28 29 30 31 32 33 34 35 36 Si Si Si 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 H H H H H H 1.259395 1.258879 1.258906 -1.181106 -1.181171 -1.181293 -0.995776 -1.015150 -0.995790 -1.015035 -1.015007 -0.995644 0.264860 0.267094 0.267039 0.264886 0.264925 0.267053 0.228888 0.227245 0.228881 0.240776 0.234359 0.240781 0.228904 0.227252 0.228894 0.234417 0.240772 0.240827 0.234375 0.240790 0.240800 0.228865 0.228921 0.227188 0.00000 -9.86481 -9.86291 -9.86289 -9.86282 -9.85937 -9.85936 -9.85934 -5.05051 -5.05046 -5.05044 -3.46098 -3.46094 -3.46091 -3.46088 -3.46084 -3.46081 -3.46079 -3.46074 -3.46072 -0.65358 -0.63084 -0.63081 -0.60553 -0.60125 -0.60121 -0.59564 -0.58962 -0.58951 -0.41361 -0.41356 -0.39810 -0.37364 -0.36501 -0.36156 -0.36150 -0.35682 -0.35083 -0.35069 -0.34048 -0.34044 -0.33567 -0.33363 -0.33307 -0.33295 -0.32802 -0.32799 -0.30043 -0.27328 -0.27322 -0.25528 -0.25522 -0.25152 -0.24633 -0.22611 -0.22605 0.04149 0.05350 0.06120 0.06131 0.06708 0.07750 0.07793 0.08777 0.08786 0.09759 0.11336 0.11339 0.13228 0.13931 0.13945 0.13968 0.14944 0.15374 0.15403 0.16152 0.16679 0.16697 0.17062 0.17920 0.17938 0.18648 0.18671 0.18750 0.20280 0.20647 0.20679 0.21380 0.21436 0.22134 0.23193 0.23238 0.25641 0.26100 0.26102 0.26858 0.26873 0.27954 0.27992 0.28139 0.28172 0.29001 0.29969 0.29984 0.30843 0.34782 0.34907 0.37550 0.40736 0.40776 0.43002 0.43017 0.43071 0.45293 0.46489 0.49100 0.49113 0.50029 0.51472 0.51501 0.53014 0.53065 0.55862 0.55897 0.56287 0.61331 0.62817 0.67512 0.67529 0.72644 0.72793 0.86004 0.87315 0.87973 0.87998 0.91313 0.94140 0.94206 0.97913 0.97942 1.00592 1.05265 1.05308 1.06133 1.07891 1.08316 1.08403 1.08829 1.08938 1.09978 1.10060 1.11463 1.12646 1.14806 1.14897 1.14993 1.16939 1.16993 1.20029 1.25853 1.26079 1.31598 1.31837 1.35588 4.94587 5.00362 5.00373 5.01259 5.06783 5.06797 5.08758 5.08782 5.14871 5.57941 5.68616 5.68672 22.59827 22.60577 22.60591 22.61716 22.61880 22.61941 22.63631 22.65516 22.65522 142.91841 143.05568 143.05632 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.43031 -65.43025 -65.43022 -9.86490 -9.86488 -9.86481 -9.86291 -9.86289 -9.86282 -9.85937 -9.85936 -9.85934 -5.05051 -5.05046 -5.05044 -3.46098 -3.46094 -3.46091 -3.46088 -3.46084 -3.46081 -3.46079 -3.46074 -3.46072 -0.65358 -0.63084 -0.63081 -0.60553 -0.60125 -0.60121 -0.59564 -0.58962 -0.58951 -0.41361 -0.41356 -0.39810 -0.37364 -0.36501 -0.36156 -0.36150 -0.35682 -0.35083 -0.35069 -0.34048 -0.34044 -0.33567 -0.33363 -0.33307 -0.33295 -0.32802 -0.32799 -0.30043 -0.27328 -0.27322 -0.25528 -0.25522 -0.25152 -0.24633 -0.22611 -0.22605 0.04149 0.05350 0.06120 0.06131 0.06708 0.07750 0.07793 0.08777 0.08786 0.09759 0.11336 0.11339 0.13228 0.13931 0.13945 0.13968 0.14944 0.15374 0.15403 0.16152 0.16679 0.16697 0.17062 0.17920 0.17938 0.18648 0.18671 0.18750 0.20280 0.20647 0.20679 0.21380 0.21436 0.22134 0.23193 0.23238 0.25641 0.26100 0.26102 0.26858 0.26873 0.27954 0.27992 0.28139 0.28172 0.29001 0.29969 0.29984 0.30843 0.34782 0.34907 0.37550 0.40736 0.40776 0.43002 0.43017 0.43071 0.45293 0.46489 0.49100 0.49113 0.50029 0.51472 0.51501 0.53014 0.53065 0.55862 0.55897 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-0.56575 0.02209 -0.00707 -0.00358 0.28455 -0.13005 -0.21643 -0.08835 -0.15278 -0.10314 -0.17086 -0.16729 0.31084 -0.26363 0.00993 0.33249 -0.44380 0.16695 -0.18355 0.14712 -0.49022 0.26504 0.61435 0.82605 -0.41617 -0.14656 -0.13039 -0.35923 -0.41155 -0.51703 -0.14146 -0.20897 0.36703 0.82841 0.67082 0.93315 0.60481 0.41244 0.91732 -0.49804 -0.01790 1.09245 0.86721 0.55924 -0.43756 -0.15387 -0.15192 0.12118 0.45029 0.31018 -0.23051 -0.16891 -0.14360 0.00065 0.00080 0.03029 -0.02008 0.07603 -0.06089 0.27899 0.09103 0.16665 -0.08343 0.11098 0.07608 -0.03152 0.07995 0.05843 -0.08777 -0.00954 -0.01158 0.00770 -0.03498 0.01265 -0.02014 0.02568 0.01777 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74953 1.22058 0.89631 1.08497 0.79195 0.31711 1.97428 1.97424 1.97482 0.01077 0.01069 0.01049 0.42837 0.43130 0.43460 0.12881 0.12890 0.13273 0.74953 1.22058 0.89631 1.08497 0.79189 0.31725 1.97430 1.97422 1.97482 0.01081 0.01065 0.01049 0.42709 0.43254 0.43457 0.12892 0.12856 0.13331 0.74953 1.22058 0.89631 1.08497 0.79178 0.31779 1.97420 1.97430 1.97482 0.01061 0.01086 0.01049 0.43399 0.42541 0.43461 0.12881 0.12934 0.13319 1.17419 0.81436 0.67638 0.93591 0.90371 0.93245 0.89012 0.27444 0.31213 0.25039 1.17419 0.81436 0.67639 0.93586 0.92761 0.90869 0.89022 0.30549 0.28072 0.25066 1.17419 0.81436 0.67637 0.93621 0.92340 0.91317 0.89010 0.29992 0.28715 0.25045 1.17419 0.81442 0.70414 0.82412 0.91082 0.92020 0.91027 0.24210 0.25894 0.24399 1.17418 0.81441 0.70273 0.83485 0.90345 0.90384 0.93807 0.22362 0.22635 0.28684 1.17419 0.81442 0.70417 0.82384 0.90674 0.92422 0.91031 0.23493 0.26597 0.24427 1.17418 0.81441 0.70281 0.83447 0.90318 0.90411 0.93777 0.22238 0.22808 0.28655 1.17418 0.81441 0.70279 0.83449 0.90437 0.90302 0.93787 0.22933 0.22087 0.28655 1.17420 0.81442 0.70417 0.82385 0.92882 0.90209 0.91029 0.27432 0.22659 0.24423 0.49913 0.25581 0.49870 0.25839 0.49871 0.25826 0.49913 0.25578 0.49914 0.25559 0.49868 0.25808 0.50326 0.26563 0.50384 0.26634 0.50325 0.26565 0.50320 0.26441 0.50627 0.26230 0.50316 0.26445 0.50327 0.26561 0.50387 0.26639 0.50327 0.26559 0.50608 0.26219 0.50318 0.26443 0.50319 0.26453 0.50612 0.26215 0.50317 0.26450 0.50320 0.26439 0.50329 0.26559 0.50325 0.26555 0.50386 0.26637 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 Si Si Si 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 H H H H H H 1.299539 1.299198 1.298417 -1.164071 -1.164184 -1.165324 -1.003193 -1.008331 -1.003063 -1.007950 -1.007880 -1.002983 0.245059 0.242909 0.243030 0.245090 0.245276 0.243239 0.231107 0.229814 0.231101 0.232394 0.231432 0.232389 0.231117 0.229749 0.231137 0.231737 0.232390 0.232285 0.231729 0.232340 0.232416 0.231121 0.231194 0.229771 0.00000 -1.25777073e-03 7.39862115e-04 4.89547661e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0032 0.0019 0.1244 0.1245 -101.2906 -101.2899 -101.7627 0.0049 0.0032 0.0037 0.1572 0.1579 -0.3150 0.0049 0.0032 0.0037 11.7674 3.0684 14.9210 -11.7625 -3.0922 -9.2223 0.0023 -0.0198 -9.2153 -0.0096 -2073.4941 -2073.9380 -894.4510 0.5202 5.4929 0.6463 1.0329 0.0010 -0.4964 -691.0934 -511.4352 -511.3800 -1.7492 -5.5390 0.4634 0 -1224.9097302 3.065E-9 1.961E-5 0.1168406,0.1173584,-0.234199,0.0036521,0.0023984,0.00272 C01 [X(C9H24Si3)] -0.0012578 0.0007399 0.0489548 @ 0.000011224 0.000016556 0.000041631 0.000007932 -0.000020198 0.000050321 -0.000026997 0.000004032 0.000043958 -0.000036530 -0.000004673 0.000029789 0.000010306 -0.000033754 0.000025118 0.000015322 0.000019483 0.000020575 -0.000010703 -0.000016488 -0.000022579 -0.000023825 -0.000042295 -0.000049240 -0.000007983 0.000014199 -0.000030425 -0.000019065 0.000046259 -0.000053712 0.000051071 0.000000036 -0.000055986 0.000017286 0.000001745 -0.000033876 0.000007002 -0.000001953 -0.000020566 0.000024012 -0.000002414 -0.000006638 -0.000005449 0.000022388 -0.000007460 -0.000001921 0.000008940 -0.000019386 -0.000007492 -0.000007138 -0.000021864 -0.000016270 -0.000016302 -0.000011049 0.000001185 -0.000003383 0.000010087 0.000005956 0.000003069 0.000008345 0.000000253 -0.000003976 0.000008702 0.000013987 0.000014989 0.000019094 0.000020107 0.000022039 0.000012066 0.000012434 0.000014677 0.000016116 -0.000004621 -0.000000619 -0.000000702 -0.000000579 -0.000014127 0.000001207 -0.000005562 -0.000000145 -0.000001347 0.000015762 -0.000016606 0.000010526 0.000006860 -0.000017883 0.000012044 0.000002532 -0.000009533 0.000007077 -0.000019342 0.000012086 0.000012011 -0.000008203 0.000003960 0.000003297 -0.000016458 0.000003886 0.000011059 0.000000304 0.000000663 -0.000003530 0.000001122 0.000000641 -0.000003467 -0.000013657 0.000001838 -0.000001196 192.35279999999995 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:36SiSiSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000137124 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H24Si3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.35279999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:36SiSiSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11507.inp" -scrdir="/scratch/" chk=000137124-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137124 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 28 28 28 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 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000485 0.000094 0.061573 0.019234 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.738125e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.3653193515 192 420 192 60 60 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 36 36 36 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 0 192.35279999999995 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:36SiSiSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297189 0.000000 3.296217 3.297445 0.000000 1.924223 1.924241 3.749433 0.000000 1.923656 3.749914 1.924290 3.140994 0.000000 3.749769 1.923229 1.924192 3.142070 3.142586 0.000000 1.920205 4.910711 4.910304 3.130247 3.129970 5.410995 0.000000 1.918505 4.086843 4.085390 3.159913 3.159745 4.729803 3.106190 0.000000 4.907964 1.920142 4.908054 3.127705 5.405075 3.127708 6.191504 5.841674 0.000000 4.094715 1.918832 4.097698 3.161969 4.742689 3.161954 5.846979 3.958902 3.105006 0.000000 4.092412 4.094031 1.918570 4.738898 3.163132 3.160063 5.845906 3.955550 5.847702 3.971165 0.000000 4.907099 4.909100 1.920360 5.405877 3.127096 3.130025 6.191305 5.839587 6.188661 5.851909 3.105963 0.000000 2.511408 2.511121 4.748391 1.110047 4.087349 4.087679 3.384106 3.263787 3.383787 3.262586 5.494774 6.475818 0.000000 2.494676 2.494208 4.151191 1.111311 3.423738 3.426408 3.169911 4.077026 3.163437 4.077331 5.465762 5.539148 1.772637 0.000000 2.495051 4.151311 2.494203 3.424417 1.111258 3.426446 3.170832 4.077462 5.537568 5.468745 4.078441 3.163133 4.426924 3.339502 0.000000 2.510345 4.748969 2.511238 4.087107 1.110044 4.088410 3.383318 3.263061 6.475185 5.499140 3.265417 3.382427 4.926221 4.425961 1.772652 0.000000 4.747436 2.510698 2.510578 4.088004 4.087975 1.110024 6.479557 5.482266 3.385938 3.262441 3.259514 3.386818 4.926139 4.429194 4.428565 4.926243 0.000000 4.154754 2.493177 2.494298 3.427554 3.427758 1.111333 5.549933 5.460714 3.162093 4.076869 4.075778 3.165455 4.429265 3.344664 3.344395 4.429682 1.772393 0.000000 2.535585 5.763483 5.224308 4.098169 3.339916 6.057670 1.106195 3.315650 7.176588 6.571179 6.003213 6.355192 4.385181 4.208598 3.424143 3.221982 7.100362 6.238410 0.000000 2.535550 5.090945 5.094222 3.335489 3.340017 5.454902 1.105894 4.077744 6.145907 6.327352 6.329974 6.151673 3.719852 2.995650 3.002261 3.725953 6.560592 5.368674 1.788820 0.000000 2.535874 5.229094 5.763774 3.345393 4.098021 6.061139 1.106229 3.310692 6.362621 6.005082 6.567535 7.177606 3.227936 3.431062 4.211557 4.382075 7.103692 6.243369 1.789597 1.789070 0.000000 2.528563 4.453581 5.070998 3.367317 4.117282 5.453223 3.303044 1.106158 6.015660 4.168847 4.944680 6.871802 3.094145 4.283257 4.931537 4.286447 6.197153 6.159681 3.607928 4.321891 3.126573 0.000000 2.549481 3.776623 3.774787 3.401338 3.401096 4.351314 4.086317 1.104429 5.595366 3.254391 3.249642 5.592756 3.561503 4.433764 4.433877 3.560756 4.920872 5.244822 4.339627 4.971286 4.335781 1.786398 0.000000 2.529156 5.072847 4.452974 4.117953 3.368154 5.454022 3.303668 1.106220 6.873993 4.948805 4.167475 6.013842 4.287463 4.931564 4.284662 3.094408 6.197676 6.160466 3.132523 4.324703 3.600990 1.787057 1.786165 0.000000 5.224469 2.535718 5.762206 3.339249 6.054159 4.096063 6.357359 6.002605 1.106209 3.311991 6.572455 7.174920 3.224144 3.418087 6.228575 7.098772 4.385617 4.202597 7.390874 6.367505 6.335425 5.972079 5.812742 7.083936 0.000000 5.086321 2.534903 5.085261 3.334103 5.442710 3.333977 6.146877 6.321211 1.105891 4.076550 6.325208 6.140766 3.723113 2.990728 5.349596 6.548940 3.725296 2.989368 7.151323 5.904089 6.376902 6.541707 6.214878 7.302938 1.788760 0.000000 5.762720 2.536215 5.226699 4.096608 6.056032 3.341045 7.178379 6.565034 1.106181 3.312342 6.008919 6.358573 4.383720 4.204254 6.230655 7.100612 3.228446 3.417942 8.122846 7.153632 7.396203 6.793916 6.163969 7.581772 1.789706 1.788938 0.000000 3.788992 2.553729 3.800175 3.405359 4.376146 3.413287 5.602575 3.252300 4.087707 1.104578 3.277302 5.618852 3.557646 4.438253 5.265772 4.950072 3.568566 4.444776 6.172800 6.225220 5.812463 3.577216 2.365465 4.134664 4.336285 4.973421 4.340404 0.000000 4.467461 2.527367 5.084612 3.371187 5.469556 4.117896 6.025236 4.183370 3.295324 1.106256 4.964841 6.884163 3.095634 4.282487 6.169439 6.219061 4.283833 4.928061 6.806627 6.548326 5.979256 4.096158 3.600201 5.228268 3.120934 4.316055 3.595245 1.785753 0.000000 5.077346 2.527916 4.460020 4.118653 5.461875 3.365075 6.877444 4.945194 3.303969 1.106221 4.179034 6.021299 4.287141 4.930368 6.163298 6.209862 3.088473 4.277705 7.585132 7.307808 7.085749 5.211872 4.131204 5.872618 3.607216 4.323118 3.130507 1.786144 1.787368 0.000000 3.783000 3.793792 2.551622 4.368194 3.403402 3.409348 5.597529 3.246451 5.612630 3.275634 1.104508 4.087386 4.941589 5.258471 4.436028 3.557867 3.565318 4.441113 5.808988 6.222315 6.164539 4.127933 2.358747 3.574206 6.182640 6.230258 5.830003 2.396083 4.161431 3.604306 0.000000 5.073938 4.453016 2.527471 5.455755 4.119431 3.360776 6.875466 4.940871 6.013360 4.174998 1.106228 3.306693 6.202784 6.158273 4.931099 4.290260 3.082515 4.274715 7.083282 7.309177 7.580807 5.867051 4.125424 5.210057 6.793413 6.537266 5.970052 3.601107 5.222796 4.085384 1.786300 0.000000 4.468039 5.082635 2.528251 5.468469 3.375567 4.117310 6.027813 4.181472 6.881377 4.965271 1.106186 3.296265 6.217245 6.169375 4.287239 3.102100 4.280968 4.928673 5.980981 6.556335 6.805050 5.225704 3.595753 4.096172 7.591789 7.307526 7.090462 4.163378 5.899544 5.226397 1.786281 1.787269 0.000000 5.224076 5.762479 2.534996 6.055341 3.340241 4.097571 6.359131 5.998988 7.174717 6.574500 3.310144 1.106156 7.099489 6.231464 3.421526 3.224052 4.384635 4.206473 6.329828 6.377691 7.392104 7.080382 5.807489 5.968669 8.120400 7.147392 7.391854 6.186388 7.592544 6.798834 4.333461 3.607313 3.119047 0.000000 5.762278 5.226570 2.537233 6.055821 4.096635 3.341675 7.178131 6.564846 6.356217 6.013557 3.316555 1.106197 7.100414 6.230472 4.203084 4.384288 3.227946 3.417987 7.389814 7.157874 8.123995 7.581214 6.163646 6.794548 7.390511 6.364917 6.333007 5.836834 7.094210 5.978663 4.343922 3.136930 3.599032 1.789725 0.000000 5.083744 5.088506 2.534816 5.444133 3.330081 3.339013 6.143821 6.317640 6.143938 6.331078 4.077077 1.105885 6.550307 5.351845 2.986314 3.717025 3.730120 2.996260 6.364420 5.906967 7.151345 7.299499 6.211633 6.537490 7.149544 5.898774 6.371969 6.237722 7.311485 6.547223 4.972172 4.326100 4.316174 1.789080 1.788840 0.000000 C9H24Si3 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 0 192.35279999999995 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:36SiSiSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5666075 0.5660335 0.3850855 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= 8778 NPrTT= 40224 LenC2= 8233 LenP2D= 24698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.89D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1224.26388446346 -1224.47924414161 -0.215359678142 -1224.90838868187 -0.429144540260 -1224.90848901425 -0.000100332386 -1224.90950348078 -0.001014466527 -1224.90954812471 -0.000044643937 -1224.90976980824 -0.000221683530 -1224.90977043970 -0.000000631455 -1224.90977045283 -0.000000013135 -1224.90977051733 -0.000000064499 -1224.90977051979 -0.000000002453 -1224.90977051984 -0.000000000056 -1224.90977051989 -0.000000000048 -1224.90977052 13 1.219867500516e+03 -5.090210675641e+03 1.547068085254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379314. IVT= 132226 IEndB= 132226 NGot= 2818572288 MDV= 2646787407 LenX= 2646787407 LenY= 2646750102 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257502. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.76D+02 3.97D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 6.94D+00 4.00D-01. 108 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 1.87D-02 1.74D-02. 108 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 8.91D-06 2.85D-04. 41 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 2.46D-10 2.04D-06. 3 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 9.01D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.62D-15 Solved reduced A of dimension 476 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.221 0.023 176.266 -0.005 -0.011 154.425 272.088 0.043 272.221 -0.014 -0.038 261.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1536.700S 2017-07-12T04:42:23.000+02:00 -65.43030 -65.43024 -65.43022 -9.86490 -9.86488 -9.86481 -9.86290 -9.86288 -9.86283 -9.85937 -9.85936 -9.85934 -5.05051 -5.05046 -5.05043 -3.46098 -3.46093 -3.46090 -3.46088 -3.46084 -3.46081 -3.46078 -3.46073 -3.46071 -0.65358 -0.63084 -0.63081 -0.60552 -0.60125 -0.60120 -0.59564 -0.58962 -0.58952 -0.41361 -0.41355 -0.39810 -0.37363 -0.36500 -0.36157 -0.36150 -0.35681 -0.35083 -0.35068 -0.34048 -0.34044 -0.33567 -0.33363 -0.33307 -0.33295 -0.32802 -0.32799 -0.30043 -0.27328 -0.27322 -0.25528 -0.25521 -0.25152 -0.24633 -0.22611 -0.22605 0.04140 0.05349 0.06120 0.06132 0.06709 0.07750 0.07792 0.08778 0.08786 0.09762 0.11337 0.11340 0.13226 0.13930 0.13944 0.13967 0.14944 0.15374 0.15404 0.16155 0.16679 0.16697 0.17062 0.17920 0.17938 0.18648 0.18671 0.18750 0.20281 0.20647 0.20679 0.21380 0.21436 0.22133 0.23193 0.23239 0.25641 0.26100 0.26101 0.26859 0.26872 0.27954 0.27992 0.28138 0.28173 0.29004 0.29969 0.29984 0.30844 0.34783 0.34907 0.37551 0.40736 0.40776 0.43002 0.43017 0.43071 0.45294 0.46489 0.49100 0.49114 0.50024 0.51472 0.51503 0.53014 0.53066 0.55863 0.55898 0.56285 0.61331 0.62823 0.67512 0.67527 0.72637 0.72788 0.86002 0.87319 0.87972 0.87998 0.91313 0.94137 0.94206 0.97913 0.97942 1.00592 1.05264 1.05308 1.06132 1.07892 1.08316 1.08402 1.08829 1.08938 1.09978 1.10059 1.11463 1.12646 1.14805 1.14897 1.14993 1.16939 1.16992 1.20027 1.25853 1.26080 1.31598 1.31838 1.35588 4.94588 5.00363 5.00373 5.01259 5.06783 5.06798 5.08758 5.08783 5.14871 5.57942 5.68616 5.68672 22.59827 22.60577 22.60591 22.61716 22.61879 22.61942 22.63631 22.65516 22.65522 142.91841 143.05569 143.05632 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 Si Si Si 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 H H H H H H 1.299149 1.298604 1.298523 -1.163623 -1.164131 -1.165096 -1.003191 -1.008131 -1.003163 -1.007777 -1.007932 -1.003004 0.245021 0.242855 0.243055 0.245100 0.245260 0.243188 0.231103 0.229799 0.231092 0.232399 0.231434 0.232376 0.231156 0.229768 0.231170 0.231740 0.232382 0.232295 0.231749 0.232351 0.232427 0.231119 0.231176 0.229756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si Si Si C C C C C C C C C 1.299149 1.298604 1.298523 -0.675747 -0.675976 -0.676649 -0.311196 -0.311922 -0.311069 -0.311360 -0.311405 -0.310953 0.00000 1.28930129e-03 -4.19336529e-04 -4.92947824e-02 1.76220695e+02 2.25316655e-02 1.76265962e+02 -4.85684669e-03 -1.12206066e-02 1.54424661e+02 -7.0719 -0.0022 -0.0022 -0.0010 8.1469 10.8354 53.3341 65.9244 77.1207 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.2191 65.5925 76.9218 92.0383 114.4648 123.3138 127.2640 131.8433 134.4762 143.6351 152.1618 160.2905 161.4835 166.6957 180.8472 182.6279 193.3889 224.0655 227.4098 228.0965 237.5685 275.7823 278.2786 345.9522 556.1519 566.6804 568.2195 628.9328 633.2425 642.9385 643.8083 659.0759 687.4271 688.0873 693.0615 738.4038 744.8667 745.7963 758.4536 772.6306 774.1489 786.0650 822.2287 822.8777 827.1853 863.8938 886.0683 888.0995 906.9679 907.2032 908.4019 1005.7381 1061.2444 1063.1582 1076.8195 1098.4072 1101.5637 1282.8926 1284.7409 1287.7317 1292.0751 1293.6528 1302.8215 1391.5586 1395.0572 1404.0134 1434.9016 1443.1517 1443.7962 1446.2934 1446.8119 1448.2423 1451.1429 1451.4090 1452.1848 1460.1150 1460.8180 1461.4751 2965.1180 2965.6796 2967.5254 2973.7198 2974.4629 2974.9408 2978.8487 2979.7312 2981.5555 3029.1169 3029.3941 3030.1366 3076.5866 3077.3215 3078.4033 3079.3323 3080.0957 3080.1450 3080.6881 3080.8589 3081.2818 3085.9279 3087.8501 3094.0268 2.0671 2.5670 1.1293 2.8840 1.0354 1.1346 1.5788 1.6137 1.1859 1.3009 1.8366 1.4762 2.7296 2.6546 2.9303 2.8916 2.6024 2.1768 2.3473 2.7306 1.7759 3.4540 3.4442 4.2939 3.9512 3.6639 3.6831 1.5370 1.5230 3.7274 3.7803 3.5793 2.8948 2.9237 2.8967 1.7073 2.7914 2.7999 2.9251 1.3494 1.3354 1.2357 1.3733 1.3679 1.4621 1.9765 1.4118 1.4069 1.7368 1.7392 1.5153 1.0704 1.0981 1.1009 1.2942 1.3575 1.3485 1.2076 1.2062 1.2012 1.1967 1.1963 1.1928 1.0838 1.0832 1.0766 1.0523 1.0546 1.0546 1.0542 1.0543 1.0528 1.0511 1.0504 1.0510 1.0495 1.0501 1.0492 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