Gaussian 09 GINC-KIMIK2109 CBGUSER 000136916 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.34219999999988 0 1 AuxInfo=1/0/N:5,6,17,13,15,9,11,3,1;7,8,18,14,16,10,12,4,2/E:2*(1,2)(4,5)(6,7)/CRV:2*3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:40Si3Si3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4;s3;s4;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16979.inp" -scrdir="/scratch/" chk=000136916.chk nprocshared=8 mem=21GB #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 000136916 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 28 28 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 1 1 1 1 27.9769284 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 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 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 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 3 5 6 4 7 8 9 11 10 12 19 20 21 22 23 24 25 26 27 28 29 30 13 31 14 32 15 33 16 34 17 35 18 36 17 37 18 38 39 40 2.3677 1.8815 1.859 1.86 1.8815 1.8592 1.8601 1.3861 1.3861 1.3861 1.386 1.0943 1.0945 1.0946 1.0946 1.0945 1.0939 1.0946 1.0943 1.0945 1.094 1.0946 1.0946 1.3949 1.0865 1.3949 1.0866 1.395 1.0863 1.395 1.0862 1.3947 1.086 1.3949 1.0861 1.395 1.0861 1.3949 1.0861 1.0861 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 7 1 1 9 2 2 10 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 13 4 4 14 3 3 15 4 4 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 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 3 5 6 5 6 6 4 7 8 7 8 8 9 11 11 10 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 32 32 15 33 33 16 34 34 17 35 35 18 36 36 17 37 37 18 38 38 15 39 39 16 40 40 105.5361 107.4088 107.4118 112.6216 112.5075 110.9369 105.5195 107.3923 107.4294 112.6435 112.5107 110.926 119.3529 119.3693 121.2778 119.3483 119.3693 121.2825 111.8448 110.789 110.9812 107.7952 107.6516 107.5996 110.9452 110.7115 112.0416 107.5598 107.6539 107.7422 110.9794 111.8412 110.7824 107.6578 107.605 107.7962 112.0336 110.9406 110.7098 107.6567 107.7412 107.5735 119.3653 122.2718 118.3625 119.3635 122.2682 118.3679 119.353 122.3787 118.2677 119.352 122.3754 118.272 120.0001 120.0149 119.9849 119.9968 120.0213 119.9819 119.9975 120.013 119.9894 120.0049 120.0149 119.9801 120.0063 120.0068 119.9869 120.0003 120.0021 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 3 3 31 31 4 4 32 32 3 3 33 33 4 4 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 7 8 4 7 8 4 7 8 9 11 9 11 9 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 12 10 12 10 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 15 33 15 33 14 32 14 32 16 34 16 34 17 35 17 35 18 36 18 36 17 37 17 37 18 38 18 38 15 39 15 39 16 40 16 40 13 39 13 39 14 40 14 40 -60.0011 179.6218 60.2403 179.6301 59.253 -60.1284 60.2363 -60.1407 -179.5222 -86.8832 93.1293 30.0056 -149.9819 156.284 -23.7034 55.6961 175.9861 -64.5435 -60.0737 60.2164 179.6868 172.8083 -66.9016 52.5688 63.5711 -177.0824 -56.7803 179.28 -61.3735 58.9287 -53.5394 65.8071 -173.8907 -86.8735 93.1502 29.9967 -149.9795 156.2808 -23.6954 -64.5357 55.708 175.9925 179.7128 -60.0435 60.241 52.582 172.8257 -66.8898 -56.7767 63.5695 -177.0709 58.9248 179.2709 -61.3695 -173.8717 -53.5255 65.8341 -179.9683 0.2758 0.0189 -179.737 179.9757 -0.3086 -0.0115 179.7042 -179.9721 0.2895 0.0037 -179.7347 179.9688 -0.3161 -0.007 179.7081 -0.0192 -179.9252 179.7463 -0.1597 -0.0002 -179.9216 179.7485 -0.1729 0.0042 179.8976 -179.7232 0.1702 0.0068 179.906 -179.72 0.1792 0.0122 -179.9402 179.9183 -0.0341 0.0 -179.9463 179.9215 -0.0248 -0.0047 179.9478 -179.8981 0.0543 -0.0033 179.943 -179.9026 0.0437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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 40 40 40 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= 12880 NPrTT= 62570 LenC2= 11864 LenP2D= 36630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00193 0.00348 0.01012 0.01210 0.01296 0.01309 0.01684 0.01743 0.02122 0.02152 0.02155 0.02156 0.02156 0.02157 0.02161 0.02167 0.02176 0.02180 0.02211 0.02214 0.02221 0.02245 0.02259 0.02383 0.02699 0.03766 0.05280 0.05651 0.05721 0.05933 0.05958 0.06079 0.06109 0.06156 0.06185 0.06194 0.06213 0.06233 0.09323 0.12842 0.14558 0.14936 0.15247 0.15249 0.15363 0.15928 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16006 0.16034 0.16058 0.16876 0.20614 0.20621 0.21905 0.21919 0.21963 0.21965 0.22000 0.22000 0.22012 0.22237 0.23421 0.23467 0.24807 0.25000 0.34229 0.34287 0.34289 0.34290 0.34296 0.34296 0.34299 0.34321 0.34336 0.34361 0.34406 0.34861 0.35201 0.35216 0.35249 0.35264 0.35268 0.35273 0.35279 0.35288 0.35583 0.35807 0.42315 0.42392 0.42818 0.43039 0.46234 0.46466 0.46476 0.46482 0.47366 0.47789 0.47923 0.51852 RFO step: Lambda=-4.75402098D-08. 1 2 3 0.00157819 0.00000100 0.00000000 0.00000068 0.00000028 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 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 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 4.57057 3.62711 3.62871 3.62600 3.62711 3.62871 3.62601 2.68977 2.69208 2.68977 2.69208 2.08891 2.09061 2.08902 2.08926 2.08977 2.08805 2.08902 2.08891 2.09061 2.08805 2.08926 2.08977 2.67327 2.07355 2.67327 2.07355 2.67141 2.07390 2.67141 2.07390 2.67184 2.07195 2.67184 2.07195 2.67326 2.07185 2.67326 2.07185 2.07148 2.07148 1.90662 1.90804 1.90823 1.91003 1.91038 1.92046 1.90662 1.90805 1.90823 1.91003 1.91036 1.92046 2.12089 2.10854 2.05375 2.12090 2.10852 2.05375 1.95193 1.93499 1.92441 1.88729 1.87900 1.88389 1.93340 1.93219 1.93912 1.88892 1.88039 1.88795 1.92441 1.95193 1.93500 1.87900 1.88389 1.88729 1.93910 1.93341 1.93218 1.88039 1.88795 1.88893 2.11746 2.09235 2.07334 2.11746 2.09235 2.07334 2.11639 2.09265 2.07414 2.11639 2.09265 2.07414 2.09614 2.09190 2.09514 2.09614 2.09190 2.09514 2.09719 2.09049 2.09550 2.09719 2.09049 2.09550 2.08544 2.09890 2.09885 2.08544 2.09890 2.09885 -1.13432 3.05922 0.95584 3.05923 0.96958 -1.13379 0.95587 -1.13378 3.04603 -1.81945 1.31604 0.26897 -2.87873 2.37488 -0.77282 0.99501 3.10284 -1.09508 -1.09253 1.01530 3.10057 3.09088 -1.08447 1.00080 1.06089 -3.12669 -1.02854 -3.13443 -1.03883 1.05933 -1.03487 1.06073 -3.12430 -1.81977 1.31574 0.26865 -2.87901 2.37456 -0.77310 -1.09509 0.99500 3.10283 3.10055 -1.09255 1.01528 1.00079 3.09088 -1.08447 -1.02862 1.06082 -3.12675 1.05924 -3.13451 -1.03890 -3.12440 -1.03496 1.06066 3.13708 -0.01228 0.00141 3.13523 -3.13858 0.00203 -0.00287 3.13775 3.13711 -0.01225 0.00141 3.13524 -3.13861 0.00201 -0.00287 3.13775 0.00014 3.13819 -3.13377 0.00428 0.00014 3.13819 -3.13377 0.00428 0.00278 -3.13745 -3.13784 0.00512 0.00278 -3.13745 -3.13785 0.00511 -0.00029 3.13867 -3.13834 0.00062 -0.00030 3.13866 -3.13834 0.00062 -0.00115 -3.14011 3.13908 0.00012 -0.00114 -3.14010 3.13908 0.00012 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 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 0.00000 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 -0.00001 0.00001 0.00002 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0.00011 0.00015 -0.00029 0.00006 0.00005 -0.00008 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 0.00007 -0.00020 0.00004 0.00002 0.00002 0.00005 -0.00009 0.00005 -0.00005 0.00002 0.00002 0.00005 0.00004 0.00007 -0.00020 0.00001 0.00005 0.00002 -0.00005 -0.00009 0.00005 0.00002 0.00005 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00070 0.00047 0.00065 0.00047 0.00024 0.00043 0.00065 0.00042 0.00060 0.00065 0.00065 0.00094 0.00093 0.00091 0.00090 0.00000 -0.00006 -0.00009 -0.00026 -0.00032 -0.00035 -0.00031 -0.00037 -0.00040 -0.00055 -0.00055 -0.00049 -0.00056 -0.00056 -0.00050 -0.00051 -0.00051 -0.00044 0.00067 0.00066 0.00095 0.00094 0.00093 0.00092 -0.00009 0.00000 -0.00006 -0.00035 -0.00026 -0.00032 -0.00040 -0.00031 -0.00037 -0.00048 -0.00055 -0.00055 -0.00049 -0.00056 -0.00056 -0.00044 -0.00050 -0.00050 0.00009 0.00009 0.00010 0.00010 -0.00006 -0.00003 -0.00007 -0.00004 0.00009 0.00009 0.00010 0.00010 -0.00006 -0.00003 -0.00007 -0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00005 0.00004 -0.00008 0.00000 -0.00005 0.00004 -0.00008 0.00000 -0.00012 0.00003 -0.00017 -0.00002 -0.00011 0.00003 -0.00016 -0.00002 0.00014 0.00000 0.00006 -0.00008 0.00014 0.00000 0.00006 -0.00008 -0.00005 -0.00007 -0.00006 0.00006 -0.00007 -0.00006 0.00006 0.00002 -0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00025 0.00065 -0.00030 -0.00005 0.00006 -0.00011 -0.00024 0.00065 -0.00031 -0.00005 0.00007 -0.00011 -0.00009 0.00010 -0.00001 -0.00010 0.00010 -0.00001 0.00014 -0.00028 0.00008 0.00002 -0.00001 0.00005 -0.00014 0.00007 0.00000 0.00000 0.00001 0.00006 0.00008 0.00014 -0.00028 -0.00001 0.00005 0.00002 0.00000 -0.00014 0.00007 0.00000 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00032 0.00014 0.00006 0.00014 -0.00004 -0.00011 0.00006 -0.00012 -0.00019 0.00139 0.00142 0.00200 0.00202 0.00187 0.00190 -0.00011 -0.00018 -0.00024 -0.00017 -0.00024 -0.00030 -0.00014 -0.00021 -0.00028 0.00128 0.00123 0.00136 0.00083 0.00079 0.00091 0.00074 0.00069 0.00082 0.00141 0.00144 0.00202 0.00205 0.00189 0.00192 -0.00023 -0.00010 -0.00017 -0.00029 -0.00016 -0.00023 -0.00027 -0.00014 -0.00021 0.00136 0.00128 0.00124 0.00092 0.00084 0.00079 0.00083 0.00075 0.00070 0.00008 0.00011 0.00006 0.00009 -0.00009 -0.00010 -0.00007 -0.00007 0.00008 0.00011 0.00006 0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00001 0.00006 -0.00004 0.00003 -0.00001 0.00006 -0.00004 0.00003 0.00003 0.00001 0.00004 0.00002 0.00003 0.00001 0.00004 0.00002 -0.00002 0.00002 -0.00009 -0.00005 -0.00002 0.00002 -0.00009 -0.00005 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00003 0.00000 4.57052 3.62704 3.62865 3.62606 3.62704 3.62865 3.62607 2.68979 2.69205 2.68979 2.69205 2.08889 2.09060 2.08900 2.08926 2.08976 2.08804 2.08900 2.08889 2.09060 2.08804 2.08926 2.08976 2.67324 2.07355 2.67325 2.07355 2.67141 2.07389 2.67140 2.07389 2.67183 2.07195 2.67183 2.07195 2.67325 2.07184 2.67325 2.07184 2.07147 2.07147 1.90637 1.90869 1.90792 1.90998 1.91044 1.92035 1.90637 1.90870 1.90792 1.90998 1.91043 1.92035 2.12079 2.10864 2.05374 2.12080 2.10862 2.05374 1.95207 1.93471 1.92449 1.88731 1.87898 1.88394 1.93326 1.93226 1.93912 1.88892 1.88039 1.88801 1.92449 1.95207 1.93471 1.87899 1.88394 1.88731 1.93911 1.93328 1.93226 1.88040 1.88801 1.88892 2.11746 2.09236 2.07334 2.11746 2.09236 2.07334 2.11639 2.09265 2.07414 2.11639 2.09265 2.07414 2.09615 2.09189 2.09514 2.09615 2.09189 2.09515 2.09719 2.09048 2.09551 2.09719 2.09048 2.09551 2.08543 2.09890 2.09885 2.08543 2.09890 2.09885 -1.13400 3.05935 0.95591 3.05937 0.96954 -1.13391 0.95593 -1.13390 3.04584 -1.81806 1.31745 0.27096 -2.87671 2.37675 -0.77092 0.99490 3.10266 -1.09532 -1.09269 1.01507 3.10027 3.09074 -1.08468 1.00052 1.06217 -3.12546 -1.02718 -3.13360 -1.03804 1.06024 -1.03413 1.06143 -3.12348 -1.81836 1.31718 0.27067 -2.87697 2.37646 -0.77118 -1.09533 0.99490 3.10266 3.10025 -1.09271 1.01505 1.00052 3.09074 -1.08468 -1.02726 1.06210 -3.12552 1.06016 -3.13367 -1.03811 -3.12357 -1.03421 1.06136 3.13716 -0.01217 0.00146 3.13532 -3.13867 0.00194 -0.00293 3.13768 3.13719 -0.01214 0.00146 3.13532 -3.13870 0.00191 -0.00293 3.13768 0.00013 3.13825 -3.13381 0.00431 0.00013 3.13825 -3.13381 0.00431 0.00282 -3.13744 -3.13780 0.00513 0.00282 -3.13744 -3.13781 0.00512 -0.00031 3.13868 -3.13843 0.00057 -0.00032 3.13868 -3.13843 0.00057 -0.00114 -3.14013 3.13911 0.00012 -0.00113 -3.14013 3.13911 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.005181 0.001578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.291111e-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 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 3 5 6 4 7 8 9 11 10 12 19 20 21 22 23 24 25 26 27 28 29 30 13 31 14 32 15 33 16 34 17 35 18 36 17 37 18 38 39 40 2.4186 1.9194 1.9202 1.9188 1.9194 1.9202 1.9188 1.4234 1.4246 1.4234 1.4246 1.1054 1.1063 1.1055 1.1056 1.1059 1.1049 1.1055 1.1054 1.1063 1.1049 1.1056 1.1059 1.4146 1.0973 1.4146 1.0973 1.4137 1.0975 1.4137 1.0975 1.4139 1.0964 1.4139 1.0964 1.4146 1.0964 1.4146 1.0964 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 A67 A68 A69 A70 A71 A72 2 2 2 3 3 5 1 1 1 4 4 7 1 1 9 2 2 10 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 13 4 4 14 3 3 15 4 4 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 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 3 5 6 5 6 6 4 7 8 7 8 8 9 11 11 10 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 32 32 15 33 33 16 34 34 17 35 35 18 36 36 17 37 37 18 38 38 15 39 39 16 40 40 109.241 109.3227 109.3334 109.4365 109.4568 110.0342 109.2411 109.3232 109.3336 109.4368 109.4556 110.0343 121.5179 120.8102 117.671 121.5186 120.8095 117.671 111.8376 110.8668 110.2603 108.1337 107.6585 107.939 110.7754 110.7064 111.1032 108.2274 107.7382 108.1717 110.2603 111.8375 110.8671 107.6587 107.9387 108.1337 111.1025 110.7764 110.7059 107.7386 108.1714 108.2275 121.3218 119.8829 118.7939 121.3218 119.883 118.7937 121.2601 119.9002 118.8397 121.2601 119.9003 118.8396 120.1001 119.857 120.0426 120.1001 119.8569 120.0427 120.16 119.7764 120.0635 120.16 119.7764 120.0635 119.4868 120.258 120.255 119.4868 120.258 120.255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 3 3 31 31 4 4 32 32 3 3 33 33 4 4 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 7 8 4 7 8 4 7 8 9 11 9 11 9 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 12 10 12 10 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 15 33 15 33 14 32 14 32 16 34 16 34 17 35 17 35 18 36 18 36 17 37 17 37 18 38 18 38 15 39 15 39 16 40 16 40 13 39 13 39 14 40 14 -64.9916 175.2803 54.7658 175.2809 55.5528 -64.9616 54.7671 -64.9611 174.5245 -104.2467 75.4035 15.4106 -164.9392 136.0708 -44.279 57.0098 177.7796 -62.7434 -62.5972 58.1726 177.6495 177.0946 -62.1356 57.3414 60.7847 -179.1461 -58.9308 -179.5895 -59.5203 60.695 -59.2936 60.7755 -179.0091 -104.2654 75.3866 15.3927 -164.9554 136.0524 -44.2956 -62.7442 57.0092 177.7791 177.6482 -62.5984 58.1715 57.3413 177.0947 -62.1354 -58.9356 60.7806 -179.1498 60.6897 -179.5941 -59.5245 -179.0148 -59.2986 60.7711 179.7413 -0.7037 0.0805 179.6355 -179.8274 0.1164 -0.1642 179.7797 179.7432 -0.7018 0.0807 179.6358 -179.8293 0.1149 -0.1643 179.78 0.0081 179.8053 -179.5516 0.2455 0.0081 179.8053 -179.5517 0.2455 0.1595 -179.7625 -179.7849 0.2931 0.1594 -179.7625 -179.7854 0.2927 -0.0167 179.8323 -179.8135 0.0356 -0.0169 179.8322 -179.8137 0.0355 -0.0658 -179.9149 179.856 0.0069 -0.0655 -179.9147 179.8562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 248.34219999999988 AuxInfo=1/0/N:5,6,17,13,15,9,11,3,1;7,8,18,14,16,10,12,4,2/E:2*(1,2)(4,5)(6,7)/CRV:2*3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:40Si3Si3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4;s3;s4;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367665 0.000000 1.881508 3.395923 0.000000 3.395554 1.881504 3.831109 0.000000 1.859043 3.419895 3.112383 4.960976 0.000000 1.859987 3.420667 3.111099 3.871802 3.063789 0.000000 3.419629 1.859161 4.961105 3.112874 3.896657 3.907977 0.000000 3.421124 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-0.00223 0.05614 -0.01067 0.06073 0.00257 0.00007 0.02460 0.08248 -0.08061 0.05967 -0.06354 -0.05435 -0.08457 -0.07917 0.01299 0.01331 0.00321 -0.01011 0.03159 0.02008 0.01274 0.00866 -0.02192 0.02238 0.00355 0.01581 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 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 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74954 1.22055 0.89651 1.08372 0.77082 0.46649 1.97598 1.97536 1.97608 0.00891 0.00966 0.00900 0.46453 0.45042 0.46237 0.24131 0.09479 0.22976 0.74954 1.22055 0.89651 1.08372 0.77081 0.46659 1.97598 1.97536 1.97608 0.00891 0.00966 0.00900 0.46450 0.45042 0.46235 0.24142 0.09479 0.22975 1.17432 0.81399 0.72990 0.59076 0.84310 0.94745 0.84654 0.08061 0.03380 0.03581 1.17432 0.81399 0.72989 0.59073 0.84303 0.94746 0.84663 0.08074 0.03386 0.03567 1.17411 0.81438 0.70471 0.82298 0.92564 0.94025 0.91431 0.23343 0.26769 0.23065 1.17411 0.81439 0.70451 0.82750 0.92038 0.91433 0.94709 0.24306 0.23468 0.26147 1.17411 0.81438 0.70470 0.82297 0.92563 0.94022 0.91429 0.23339 0.26767 0.23065 1.17411 0.81439 0.70451 0.82748 0.92034 0.91433 0.94705 0.24303 0.23464 0.26150 1.17435 0.81398 0.75283 0.53001 0.84638 0.92716 0.86233 0.11651 0.13116 0.17409 1.17435 0.81398 0.75283 0.52999 0.84631 0.92715 0.86241 0.11657 0.13108 0.17406 1.17435 0.81398 0.75409 0.53402 0.85431 0.91376 0.86584 0.19732 -0.02622 0.22999 1.17435 0.81398 0.75410 0.53392 0.85428 0.91378 0.86596 0.19732 -0.02621 0.22998 1.17438 0.81408 0.75521 0.50845 0.85075 0.91390 0.85972 0.20656 -0.02454 0.19041 1.17438 0.81408 0.75521 0.50857 0.85062 0.91385 0.85975 0.20660 -0.02449 0.19036 1.17438 0.81408 0.75568 0.50914 0.84125 0.92914 0.85292 0.10319 0.14109 0.12703 1.17438 0.81408 0.75569 0.50907 0.84120 0.92915 0.85303 0.10326 0.14103 0.12693 1.17438 0.81413 0.75539 0.51979 0.84807 0.92646 0.85118 0.15085 0.11008 0.09588 1.17438 0.81413 0.75540 0.51979 0.84800 0.92645 0.85125 0.15096 0.11021 0.09577 0.50814 0.25464 0.50679 0.24398 0.50654 0.24936 0.50690 0.25297 0.50698 0.24310 0.50773 0.23763 0.50655 0.24933 0.50811 0.25471 0.50679 0.24400 0.50771 0.23770 0.50692 0.25294 0.50694 0.24319 0.52286 0.24651 0.52284 0.24653 0.52210 0.24185 0.52213 0.24177 0.52171 0.24802 0.52168 0.24809 0.52141 0.24753 0.52141 0.24754 0.52099 0.24729 0.52105 0.24715 0.0007 -0.1786 0.0000 0.1786 -123.4170 -115.0916 -121.0638 0.0028 -6.7092 0.0000 -3.5595 4.7658 -1.2063 0.0028 -6.7092 0.0000 -0.0347 128.3121 -0.0041 -0.0020 48.9849 0.0076 0.0048 35.1177 0.0008 -2.3152 -3745.8263 -2625.9521 -1168.8488 0.0440 -171.4121 0.0818 -0.0080 -15.2003 0.0330 -1004.5860 -773.2259 -626.1520 -0.0171 -6.8170 0.0323 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 0 248.34219999999988 AuxInfo=1/0/N:5,6,17,13,15,9,11,3,1;7,8,18,14,16,10,12,4,2/E:2*(1,2)(4,5)(6,7)/CRV:2*3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:40Si3Si3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4;s3;s4;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418643 0.000000 1.919384 3.548738 0.000000 3.548739 1.919384 4.166634 0.000000 1.920231 3.551146 3.134360 5.167534 0.000000 1.918797 3.550278 3.133583 4.045499 3.145405 0.000000 3.551156 1.920230 5.167540 3.134365 4.057620 4.170784 0.000000 3.550285 1.918800 4.045491 3.133562 4.170787 5.166510 3.145408 0.000000 2.926837 4.475020 1.423366 5.328900 3.379506 4.337617 6.052840 4.441548 0.000000 4.475225 2.926847 5.329098 1.423366 6.052997 4.441872 3.379476 4.337492 6.589972 0.000000 2.917964 4.144750 1.424588 4.096571 4.457142 3.523187 5.867947 4.768405 2.436952 5.155057 0.000000 4.144548 2.917954 4.096327 1.424588 5.867789 4.768153 4.457178 3.523269 5.154635 2.436952 3.670125 0.000000 4.253396 5.637042 2.473985 6.218438 4.772422 5.490838 7.335161 5.410868 1.414631 7.506398 2.820826 5.747068 0.000000 5.637219 4.253403 6.218619 2.473986 7.335303 5.411169 4.772406 5.490718 7.506391 1.414632 5.747480 2.820826 8.255800 0.000000 4.246117 5.377593 2.473449 5.198347 5.588371 4.869832 7.182458 5.683132 2.819653 6.280657 1.413651 4.460664 2.443199 6.692151 0.000000 5.377449 4.246109 5.198165 2.473449 7.182338 5.682951 5.588403 4.869867 6.280299 2.819653 4.460703 1.413650 6.691786 2.443198 5.018986 0.000000 4.782999 6.023619 2.863643 6.167007 5.722489 5.714516 7.833397 5.968278 2.450793 7.376453 2.451334 5.452291 1.413876 7.901011 1.414628 6.138463 0.000000 6.023646 4.782999 6.167028 2.863644 7.833415 5.968345 5.722500 5.714463 7.376294 2.450793 5.452543 2.451335 7.900854 1.413875 6.138678 1.414629 7.354835 0.000000 2.547222 3.676887 3.382452 5.426172 1.105403 4.114591 4.274783 3.755753 3.273601 6.453504 4.785342 6.025457 4.604128 7.756750 5.779501 7.402774 5.710256 8.174879 0.000000 2.534674 4.549060 3.330376 6.025392 1.106303 3.377423 5.100008 5.167727 3.375049 6.894557 4.617655 6.624508 4.655767 8.112245 5.622972 7.883139 5.643818 8.555621 1.790823 0.000000 2.525764 3.707763 4.093462 5.388052 1.105462 3.327363 3.657129 4.511544 4.470633 6.074414 5.331173 6.305954 5.870860 7.413254 6.550445 7.604060 6.782773 8.093621 1.784747 1.788663 0.000000 2.531612 3.695509 4.097500 4.304447 3.351460 1.105591 3.771141 5.436263 5.240413 4.448274 4.578650 5.280096 6.474836 5.492555 5.949048 6.187266 6.779083 6.283286 4.359416 3.681639 3.156974 0.000000 2.530857 4.547001 3.338206 5.072878 3.362922 1.105857 5.184676 6.021491 4.364136 5.495520 3.711619 5.654796 5.418687 6.379177 4.905165 6.517654 5.649995 6.847924 4.389406 3.222126 3.632891 1.791675 0.000000 2.535631 3.682520 3.354017 3.617599 4.108945 1.104948 4.464823 5.372321 4.711372 3.865676 3.294642 4.208448 5.705049 4.622989 4.600242 4.914387 5.663880 5.101137 4.986844 4.390902 4.341963 1.785390 1.790524 0.000000 3.707782 2.525764 5.388062 4.093465 3.657139 4.511551 1.105462 3.327366 6.074270 4.470612 6.306094 5.331199 7.413121 5.870848 7.604164 6.550469 8.093601 6.782781 3.750579 4.705202 3.093989 4.063596 5.402582 5.032813 0.000000 3.676892 2.547221 5.426178 3.382466 4.274777 3.755746 1.105403 4.114593 6.453403 3.273672 6.025573 4.785333 7.756661 4.604198 7.402867 5.779508 8.174876 5.710296 4.741546 5.201435 3.750565 3.134523 4.762010 4.010029 1.784749 0.000000 4.549069 2.534677 6.025397 3.330377 5.100011 5.167723 1.106304 3.377428 6.894363 3.374896 6.624701 4.617764 8.112064 4.655651 7.883287 5.623057 8.555595 5.643810 5.201444 6.164696 4.705194 4.763912 6.215455 5.328246 1.788661 1.790824 0.000000 3.682564 2.535624 3.617629 3.353935 4.464895 5.372341 4.108943 1.104948 3.865377 4.711211 4.208734 3.294625 4.622699 5.704871 4.914598 4.600172 5.101088 5.663739 4.010117 5.328325 5.032868 5.844548 6.132293 5.492966 4.341983 4.986840 4.390884 0.000000 3.695493 2.531628 4.304380 4.097493 3.771124 5.436253 3.351521 1.105591 4.447888 5.240338 5.280252 4.578696 5.492183 6.474757 6.187349 5.949062 6.283137 6.779042 3.134501 4.763889 4.063591 5.638406 6.197724 5.844520 3.157040 4.359469 3.681716 1.785395 0.000000 4.547003 2.530853 5.072892 3.338208 5.184654 6.021485 3.362881 1.105857 5.495203 4.363930 5.655106 3.711843 6.378881 5.418505 6.517904 4.905316 6.847894 5.649965 4.761992 6.215439 5.402538 6.197725 6.947557 6.132267 3.632834 4.389372 3.222085 1.790522 1.791676 0.000000 3.051333 4.589919 2.187758 5.784382 2.849463 4.622663 5.949148 4.393247 1.097278 7.040081 3.438461 5.801196 2.168065 8.090038 3.916754 7.035130 3.436228 8.092101 2.505496 2.809068 3.938964 5.374008 4.639104 5.203198 5.771784 6.412595 6.815782 3.972359 4.127381 5.469435 0.000000 4.590264 3.051352 5.784700 2.187759 5.949429 4.393795 2.849393 4.622487 7.040206 1.097278 5.801707 3.438461 8.090164 2.168065 7.035574 3.916753 8.092366 3.436227 6.412780 6.816123 5.772051 4.128011 5.469995 3.972867 3.938919 2.505622 2.808748 5.203020 5.373902 4.638772 7.362608 0.000000 3.035884 3.991499 2.189194 3.554883 4.819503 3.153427 5.603951 4.961276 3.438553 4.401716 1.097459 3.189132 3.918123 4.868844 2.167837 3.805500 3.437193 4.613971 5.296746 5.067248 5.532219 4.157328 3.484457 2.609531 6.196940 5.616261 6.314244 4.546301 5.607941 5.745746 4.357549 5.071539 0.000000 3.991114 3.035869 3.554374 2.189195 5.603651 4.960816 4.819555 3.153637 4.401037 3.438553 3.188848 1.097458 4.868172 3.918122 3.805191 2.167835 4.613457 3.437192 5.616044 6.313875 6.196684 5.607600 5.745199 4.545822 5.532260 5.296712 5.067428 2.609652 4.157447 3.484899 5.070810 4.357550 3.033707 0.000000 5.105485 6.458148 3.462269 7.173275 5.304313 6.425769 8.097326 6.007048 2.178916 8.496663 3.917236 6.703130 1.096430 9.279146 3.438825 7.666065 2.180233 8.913117 4.976679 5.102915 6.405565 7.369085 6.298035 6.726060 8.067058 8.582920 8.863406 5.202868 5.941728 6.952954 2.489016 9.059080 5.014552 5.767397 0.000000 6.458412 5.105495 7.173546 3.462269 8.097549 6.007501 5.304280 6.425609 8.496754 2.178916 6.703620 3.917236 9.279244 1.096430 7.666515 3.438825 8.913369 2.180233 8.583062 8.863691 8.067270 5.942258 6.953427 5.203315 6.405540 4.976772 5.102729 6.725852 7.368977 6.297764 9.059050 2.489013 5.768123 5.014551 10.314708 0.000000 5.094611 6.051260 3.461515 5.543001 6.571203 5.462676 7.849644 6.438509 3.916003 6.489465 2.177119 4.643020 3.438794 6.670863 1.096374 4.888739 2.181089 5.950531 6.818098 6.613164 7.486908 6.532891 5.498414 4.997810 8.377293 8.007373 8.487731 5.658515 7.053245 7.178245 5.013118 7.326251 2.487524 4.104889 4.348116 7.599428 0.000000 6.051023 5.094599 5.542688 3.461514 7.849444 6.438200 6.571247 5.462758 6.488983 3.916003 4.642888 2.177118 6.670350 3.438793 4.888558 1.096374 5.950143 2.181089 8.007222 8.487477 8.377121 7.053048 7.177834 5.658180 7.486942 6.818094 6.613295 4.997780 6.532932 5.498666 7.325703 5.013118 4.105002 2.487521 7.598835 4.348117 4.591656 0.000000 5.879174 7.050168 3.959819 7.092143 6.772031 6.762435 8.887173 6.881178 3.445472 8.289911 3.445648 6.248137 2.182334 8.710523 2.182981 6.791005 1.096178 8.037262 6.712112 6.643313 7.844819 7.839246 6.648629 6.662384 9.155374 9.245951 9.574882 5.944055 7.201148 7.704452 4.340163 9.060716 4.340717 5.380646 2.515156 9.721906 2.516178 6.446288 0.000000 7.050200 5.879174 7.092168 3.959820 8.887196 6.881258 6.772043 6.762376 8.289764 3.445472 6.248381 3.445649 8.710376 2.182334 6.791221 2.182982 8.037269 1.096178 9.245956 9.574916 9.155401 7.201313 7.704494 5.944121 7.844828 6.712157 6.643303 6.662233 7.839199 6.648592 9.060467 4.340162 5.381128 4.340716 9.721662 2.515157 6.446680 2.516178 8.627155 0.000000 0.4285751 0.2666173 0.2033904 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 62570 LenC2= 11704 LenP2D= 35845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.09D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1200.16390096947 -1200.35302418692 -0.189123217443 -1200.69937589027 -0.346351703353 -1200.69767259239 0.001703297882 -1200.70073096841 -0.003058376026 -1200.70084099030 -0.000110021881 -1200.70084868129 -0.000007690998 -1200.70034510307 0.000503578226 -1200.70034648576 -0.000001382696 -1200.70034631791 0.000000167858 -1200.70034726198 -0.000000944075 -1200.70034728543 -0.000000023452 -1200.70034728641 -0.000000000978 -1200.70034728673 -0.000000000318 -1200.70034728673 0.000000000000 -1200.70034728672 0.000000000010 -1200.70034729 16 1.196720821333e+03 -5.927069122209e+03 1.977112251093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 2818572288 MDV= 2400179839 LenX= 2400179839 LenY= 2400121798 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57294790e-04 -7.02824774e-02 4.24079053e-06 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 14 14 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 1 1 1 1 0.013990544 0.004617168 0.012737665 -0.014017371 0.004574615 -0.012697433 0.015575900 -0.034053925 -0.013064614 -0.015532427 -0.034127130 0.013055780 -0.010261780 -0.008657990 0.000524341 0.000199199 0.001411515 -0.012784468 0.010287256 -0.008574451 -0.000572076 -0.000140191 0.001478693 0.012763832 -0.013077214 0.002394723 0.014261054 0.013057168 0.002395552 -0.014299307 0.002294784 0.017622849 -0.008535363 -0.002312741 0.017576581 0.008537838 -0.009167767 0.000261812 0.010721787 0.009190454 0.000402789 -0.010661673 0.002443448 0.011689306 -0.006270575 -0.002414648 0.011789591 0.006294899 -0.006800122 0.011494401 0.002518630 0.006793536 0.011242684 -0.002633198 -0.002238719 -0.001163352 0.006645518 -0.007619858 -0.001944963 -0.003594724 0.003997783 -0.005462948 -0.001227488 0.003727227 -0.005862607 -0.001082587 -0.005023610 0.000334325 -0.007122060 0.004577545 0.005216605 -0.001137005 -0.004011619 -0.005481178 0.001230583 0.002226348 -0.001166745 -0.006600635 0.007618419 -0.001957656 0.003589665 -0.004568696 0.005197567 0.001142575 -0.003735432 -0.005890999 0.001101010 0.004972059 0.000318596 0.007079695 0.000002440 -0.007353801 0.001674746 0.000003425 -0.007328279 -0.001662577 0.004806532 -0.002819939 -0.004533958 -0.004835676 -0.002814240 0.004572610 -0.005198775 0.000336913 0.005187268 0.005154681 0.000337315 -0.005152120 0.001038551 0.006121245 -0.003460826 -0.001048497 0.006118734 0.003466846 -0.003720278 0.005818617 0.001415817 0.003768118 0.005908007 -0.001429470 0.034127130 0.008407832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1200.72062432329 -1200.72066381069 -0.000039487402 -1200.72049182143 0.000171989258 -1200.72049061810 0.000001203332 -1200.72049334127 -0.000002723176 -1200.72049359468 -0.000000253407 -1200.72049366098 -0.000000066302 -1200.72049366214 -0.000000001161 -1200.72049366247 -0.000000000330 -1200.72049366249 -0.000000000019 -1200.72049366252 -0.000000000026 -1200.72049366 11 1.195267742459e+03 -5.830355801447e+03 1.929439650214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 2818572288 MDV= 2400179839 LenX= 2400179839 LenY= 2400121798 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= 28920 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 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.429817 -65.429813 -9.903687 -9.903685 -9.902821 -9.902819 -9.902336 -9.902332 -9.902085 -9.902083 -9.900869 -9.900863 -9.894814 -9.894812 -9.873703 -9.873700 -9.869783 -9.869778 -5.051562 -5.051544 -3.462306 -3.461960 -3.461881 -3.461842 -3.461538 -3.461526 -0.766688 -0.766098 -0.669967 -0.668733 -0.668197 -0.666941 -0.632630 -0.625905 -0.609047 -0.607913 -0.537500 -0.535763 -0.534925 -0.532669 -0.470004 -0.461029 -0.435325 -0.407842 -0.394512 -0.392846 -0.392215 -0.384286 -0.370064 -0.367946 -0.367683 -0.362563 -0.361255 -0.349176 -0.344626 -0.342774 -0.341288 -0.339565 -0.329842 -0.325582 -0.320686 -0.317867 -0.295479 -0.295179 -0.271100 -0.267661 -0.256897 -0.253721 -0.240220 -0.223533 -0.222788 -0.218681 -0.199293 -0.043843 -0.038066 -0.037720 -0.031113 0.028443 0.029204 0.055432 0.061331 0.070072 0.087256 0.094705 0.096408 0.108433 0.113796 0.121448 0.123349 0.127947 0.128560 0.137862 0.138997 0.139466 0.140115 0.145642 0.155709 0.155954 0.162244 0.164503 0.171756 0.177890 0.181655 0.189510 0.195700 0.202327 0.203630 0.213813 0.224857 0.226422 0.235719 0.239315 0.239912 0.249840 0.252164 0.262323 0.262379 0.270601 0.278973 0.281394 0.289686 0.294157 0.301643 0.307179 0.307658 0.314548 0.333580 0.339360 0.346892 0.347732 0.351748 0.363387 0.366146 0.370307 0.371194 0.378418 0.379640 0.385512 0.389346 0.403493 0.403771 0.418496 0.419563 0.428140 0.428374 0.440269 0.440779 0.445068 0.448310 0.451287 0.461077 0.463274 0.467518 0.491021 0.494874 0.501724 0.505214 0.541299 0.553376 0.581860 0.593485 0.606016 0.611210 0.618147 0.621768 0.624697 0.628322 0.639213 0.650782 0.671541 0.700293 0.705799 0.728723 0.746444 0.757351 0.830701 0.842762 0.875342 0.892527 0.899790 0.910972 0.913795 0.922675 0.925879 0.935871 0.941991 0.973375 0.980281 1.004858 1.006736 1.019290 1.034357 1.043411 1.073532 1.075697 1.088997 1.106946 1.112633 1.113323 1.118579 1.133743 1.136819 1.144169 1.170106 1.189196 1.205101 1.226991 1.229171 1.299925 1.309014 1.346518 1.377116 1.495933 1.501187 4.923348 5.042780 5.061045 5.116282 5.179611 5.191491 5.574074 5.781163 22.339470 22.340041 22.549605 22.557543 22.563029 22.563612 22.594362 22.598732 22.610655 22.617739 22.662219 22.664564 22.680951 22.688157 22.783697 22.785430 142.922307 143.148877 92.154733 92.155164 15.956038 15.956122 15.955822 15.955890 15.955683 15.956008 15.955391 15.955473 15.954861 15.955399 15.955947 15.956079 15.956290 15.956575 15.956200 15.956737 13.055913 13.055400 12.090690 12.094249 12.092169 12.092802 12.090898 12.092819 1.479298 1.485002 1.561730 1.596239 1.598917 1.603872 1.322601 1.328468 1.309763 1.318656 1.448312 1.462543 1.483592 1.494741 1.087425 0.986722 1.318250 1.421500 1.288260 1.347797 1.358158 1.313293 1.039288 1.161949 1.082194 0.966318 0.954091 0.975796 0.963979 0.985739 0.984546 1.012007 1.242983 1.289909 0.951581 0.971234 1.345383 1.342324 1.298882 1.346159 1.365563 1.477499 1.252529 1.117623 1.138471 1.159656 1.323676 1.367219 1.352407 1.332488 1.380352 1.124694 1.168908 1.074950 1.918801 1.183782 1.169563 1.206798 1.523011 1.634713 1.120523 1.240515 1.082256 1.006004 1.206308 1.107756 1.201790 1.092818 1.188502 1.269289 1.216665 1.157800 1.188719 1.223111 1.087785 1.280166 1.058272 1.097220 1.097482 1.261677 1.285147 1.241365 1.181721 1.016037 1.124758 1.163046 1.260267 1.205513 1.312906 1.394255 1.203504 1.403869 1.653050 1.436981 1.373083 1.382398 1.452067 1.383072 1.475787 1.394105 1.443443 1.621745 1.357575 1.730469 1.491430 1.463825 1.518084 1.754635 1.842808 1.586187 1.809359 1.917432 1.575191 1.765381 1.625175 1.683606 1.858124 1.964900 1.588501 1.885767 2.137732 1.744196 2.422982 2.223165 1.841094 1.907086 1.809280 1.879503 1.811136 1.773200 1.649455 2.289084 2.174918 1.965629 2.035335 2.222716 2.257085 2.678108 2.546800 2.559749 2.687056 2.151997 2.200228 1.689578 2.271627 2.606190 2.528662 2.755596 2.390874 2.462894 2.712828 2.684220 2.989443 2.828554 2.956691 2.955265 2.908444 3.026329 2.953502 2.938255 2.894062 2.975791 2.870470 2.949683 3.074096 2.704456 2.933323 2.608854 2.681231 2.615043 2.587817 2.625275 2.638749 2.609204 2.603341 2.702313 2.622156 2.640594 2.615439 2.613179 2.612252 2.589152 2.751340 2.751138 2.730214 2.738326 2.909805 2.894061 9.650555 9.717235 9.731292 9.933545 9.813285 9.789493 22.046182 22.021474 57.407458 57.406870 57.406296 57.406666 57.404991 57.404947 57.394217 57.397845 57.392159 57.391231 57.393361 57.393962 57.395228 57.395967 57.380064 57.381047 369.794962 370.042275 1.195267742459D+03 PT7370.500S 2017-07-10T14:51:05.000+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 37 38 39 40 Si Si 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 H H H H 0.914200 0.914038 -0.096274 -0.096315 -1.028145 -1.041522 -1.028010 -1.041384 -0.328798 -0.328718 -0.311442 -0.311465 -0.248923 -0.248930 -0.247901 -0.247818 -0.246197 -0.246323 0.237229 0.249230 0.244103 0.240130 0.249923 0.254647 0.244120 0.237186 0.249212 0.254588 0.240141 0.249865 0.230636 0.230629 0.236054 0.236097 0.230276 0.230235 0.231056 0.231046 0.231718 0.231804 0.00000 -9.90282 -9.90234 -9.90233 -9.90209 -9.90208 -9.90087 -9.90086 -9.89481 -9.89481 -9.87370 -9.87370 -9.86978 -9.86978 -5.05156 -5.05154 -3.46231 -3.46196 -3.46188 -3.46184 -3.46154 -3.46153 -0.76669 -0.76610 -0.66997 -0.66873 -0.66820 -0.66694 -0.63263 -0.62591 -0.60905 -0.60791 -0.53750 -0.53576 -0.53492 -0.53267 -0.47000 -0.46103 -0.43533 -0.40784 -0.39451 -0.39285 -0.39222 -0.38429 -0.37006 -0.36795 -0.36768 -0.36256 -0.36125 -0.34918 -0.34463 -0.34277 -0.34129 -0.33956 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0.29771 -0.01584 0.40362 -0.69239 -0.26057 0.22166 0.06121 -0.50969 -0.37960 -0.25394 -0.44503 0.09226 -0.16555 -0.17979 0.67577 -0.93579 -0.07485 0.19786 0.05295 0.17582 -0.61635 -0.05616 0.64543 0.38279 -0.93857 0.22957 1.53684 -1.17885 -1.32345 -0.91693 0.80364 1.30612 0.77861 1.02472 1.65376 1.71824 -0.89296 0.21584 1.55426 1.41259 -0.00551 -0.01293 0.01959 0.03915 -0.02267 -0.03728 0.00843 -0.06829 0.05588 -0.08235 0.00051 -0.06290 0.07614 -0.08285 -0.00260 -0.02369 0.01726 -0.01104 0.03511 0.04568 0.00819 -0.00339 0.02645 0.02379 0.00151 0.01252 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 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 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74955 1.22053 0.89676 1.08398 0.77671 0.51138 1.97470 1.97398 1.97501 0.00953 0.01041 0.00968 0.45170 0.43710 0.45029 0.25513 0.11825 0.21738 0.74955 1.22053 0.89676 1.08398 0.77672 0.51139 1.97470 1.97398 1.97501 0.00953 0.01041 0.00968 0.45170 0.43710 0.45029 0.25515 0.11823 0.21739 1.17444 0.81403 0.73121 0.63405 0.86449 0.92819 0.78805 0.02712 0.02334 0.14168 1.17444 0.81403 0.73121 0.63405 0.86452 0.92820 0.78801 0.02703 0.02336 0.14172 1.17419 0.81443 0.70372 0.83021 0.91110 0.92335 0.90669 0.24171 0.28105 0.22953 1.17419 0.81444 0.70397 0.82891 0.91180 0.90784 0.92123 0.23164 0.23103 0.26567 1.17419 0.81443 0.70372 0.83021 0.91110 0.92335 0.90670 0.24171 0.28105 0.22953 1.17419 0.81444 0.70397 0.82891 0.91180 0.90784 0.92123 0.23164 0.23102 0.26567 1.17442 0.81404 0.75345 0.55759 0.86911 0.93031 0.79978 0.07850 0.14451 0.19506 1.17442 0.81404 0.75345 0.55760 0.86915 0.93031 0.79974 0.07848 0.14448 0.19512 1.17442 0.81401 0.75430 0.55287 0.88801 0.90731 0.80411 0.19607 -0.02790 0.23791 1.17442 0.81401 0.75430 0.55287 0.88805 0.90731 0.80407 0.19609 -0.02792 0.23792 1.17442 0.81413 0.75489 0.52213 0.88532 0.91015 0.80589 0.18180 -0.03526 0.21935 1.17442 0.81413 0.75489 0.52213 0.88536 0.91015 0.80585 0.18179 -0.03527 0.21937 1.17442 0.81412 0.75481 0.52407 0.87022 0.93057 0.80119 0.04819 0.15003 0.17766 1.17442 0.81412 0.75481 0.52407 0.87026 0.93057 0.80115 0.04815 0.15001 0.17773 1.17443 0.81416 0.75545 0.53784 0.87561 0.92504 0.79949 0.10055 0.08297 0.17399 1.17443 0.81416 0.75545 0.53784 0.87564 0.92504 0.79945 0.10047 0.08300 0.17404 0.50404 0.26171 0.50248 0.25116 0.50331 0.25496 0.50319 0.26506 0.50262 0.25331 0.50341 0.24954 0.50331 0.25496 0.50404 0.26171 0.50248 0.25116 0.50341 0.24953 0.50319 0.26507 0.50262 0.25331 0.51844 0.25198 0.51844 0.25197 0.51682 0.24624 0.51682 0.24623 0.51633 0.25938 0.51633 0.25938 0.51632 0.25616 0.51632 0.25616 0.51617 0.25647 0.51617 0.25647 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 40 Si Si 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 H H H H 0.877924 0.877911 -0.126593 -0.126572 -1.015983 -0.990723 -1.015997 -0.990711 -0.316762 -0.316784 -0.301121 -0.301128 -0.232829 -0.232825 -0.245279 -0.245280 -0.239514 -0.239516 0.234247 0.246363 0.241724 0.231745 0.244064 0.247055 0.241726 0.234252 0.246361 0.247057 0.231740 0.244064 0.229575 0.229588 0.236940 0.236951 0.224287 0.224286 0.227521 0.227521 0.227358 0.227358 0.00000 -5.80538935e-06 -1.10043826e-01 -1.79048450e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.2797 0.0000 0.2797 -119.8885 -114.0311 -126.2965 -0.0006 -6.8673 0.0001 0.1835 6.0409 -6.2244 -0.0006 -6.8673 0.0001 -0.0002 134.2679 0.0023 -0.0055 46.4145 0.0079 -0.0131 29.3375 0.0033 -3.9425 -4348.4272 -2629.1469 -1085.3334 -0.0239 -203.9120 -0.0278 -0.0823 18.3122 -0.0809 -1129.2883 -929.7020 -627.4627 -0.0294 -11.5223 -0.0219 0 -1200.7204937 2.543E-9 1.47E-5 0.1364445,4.4912778,-4.6277223,-0.0004246,-5.1056742,0.000096 C01 [X(C16H22Si2)] -0.0000058 -0.1100438 -0.0000179 @ -0.000055721 0.000012070 0.000077140 0.000055980 0.000012414 -0.000077159 0.000019494 -0.000001283 -0.000009081 -0.000019651 -0.000001155 0.000009265 -0.000007455 -0.000007509 -0.000000340 0.000010457 0.000003107 -0.000029515 0.000007564 -0.000007357 0.000000387 -0.000010525 0.000003245 0.000029282 -0.000010512 0.000000255 0.000013361 0.000010443 0.000000244 -0.000013573 -0.000010605 0.000000388 0.000008997 0.000010782 0.000000372 -0.000008891 0.000006776 -0.000002917 -0.000001158 -0.000006841 -0.000002948 0.000001105 -0.000003371 -0.000005517 0.000003622 0.000003341 -0.000005526 -0.000003654 0.000003634 -0.000001544 0.000010048 -0.000003624 -0.000001394 -0.000009959 0.000005409 -0.000006520 0.000000538 0.000003949 0.000016400 0.000006834 -0.000005667 0.000006247 0.000002354 -0.000008839 -0.000001714 0.000010998 -0.000001323 -0.000002408 0.000004714 -0.000007138 -0.000004562 0.000009592 0.000005598 0.000006232 -0.000002396 -0.000005371 -0.000006590 -0.000000543 -0.000003967 0.000016358 -0.000006841 0.000006993 -0.000004686 -0.000009560 0.000008875 -0.000001822 -0.000011048 0.000001326 -0.000002423 -0.000004651 0.000006082 0.000002185 0.000010670 -0.000006065 0.000002201 -0.000010653 -0.000006446 -0.000000471 0.000001120 0.000006489 -0.000000480 -0.000001076 0.000006834 0.000000109 0.000013268 -0.000006816 0.000000146 -0.000013262 -0.000002139 -0.000003330 0.000005283 0.000002115 -0.000003324 -0.000005241 0.000003009 -0.000003250 0.000010013 -0.000003074 -0.000003247 -0.000009989 248.34219999999988 AuxInfo=1/0/N:5,6,17,13,15,9,11,3,1;7,8,18,14,16,10,12,4,2/E:2*(1,2)(4,5)(6,7)/CRV:2*3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:40Si3Si3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4;s3;s4;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000136916 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H22Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.34219999999988 0 1 AuxInfo=1/0/N:5,6,17,13,15,9,11,3,1;7,8,18,14,16,10,12,4,2/E:2*(1,2)(4,5)(6,7)/CRV:2*3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:40Si3Si3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4;s3;s4;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4198.inp" -scrdir="/scratch/" chk=000136916-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 000136916 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 28 28 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 1 1 1 1 27.9769284 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 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 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 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 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| 0.000180 0.000027 0.043936 0.021634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.571024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.9279263108 240 544 240 73 73 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 40 40 40 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 0 248.34219999999988 AuxInfo=1/0/N:5,6,17,13,15,9,11,3,1;7,8,18,14,16,10,12,4,2/E:2*(1,2)(4,5)(6,7)/CRV:2*3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:40Si3Si3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4;s3;s4;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418643 0.000000 1.919384 3.548738 0.000000 3.548740 1.919384 4.166634 0.000000 1.920230 3.551146 3.134360 5.167534 0.000000 1.918798 3.550278 3.133584 4.045499 3.145405 0.000000 3.551156 1.920231 5.167539 3.134365 4.057620 4.170784 0.000000 3.550285 1.918799 4.045491 3.133562 4.170786 5.166510 3.145408 0.000000 2.926837 4.475019 1.423366 5.328900 3.379505 4.337617 6.052839 4.441548 0.000000 4.475226 2.926847 5.329099 1.423366 6.052997 4.441872 3.379476 4.337492 6.589972 0.000000 2.917964 4.144749 1.424588 4.096570 4.457142 3.523187 5.867947 4.768404 2.436952 5.155057 0.000000 4.144549 2.917954 4.096327 1.424589 5.867788 4.768154 4.457178 3.523269 5.154635 2.436953 3.670125 0.000000 4.253396 5.637041 2.473985 6.218438 4.772421 5.490838 7.335161 5.410868 1.414632 7.506398 2.820826 5.747068 0.000000 5.637219 4.253403 6.218618 2.473985 7.335303 5.411169 4.772406 5.490718 7.506390 1.414632 5.747479 2.820826 8.255799 0.000000 4.246117 5.377592 2.473450 5.198348 5.588371 4.869832 7.182458 5.683132 2.819654 6.280658 1.413652 4.460664 2.443199 6.692151 0.000000 5.377450 4.246109 5.198165 2.473449 7.182338 5.682951 5.588403 4.869866 6.280299 2.819653 4.460703 1.413650 6.691786 2.443198 5.018987 0.000000 4.782999 6.023618 2.863643 6.167007 5.722489 5.714516 7.833396 5.968277 2.450793 7.376453 2.451334 5.452291 1.413875 7.901011 1.414628 6.138463 0.000000 6.023646 4.782999 6.167027 2.863644 7.833414 5.968345 5.722500 5.714462 7.376294 2.450793 5.452543 2.451335 7.900854 1.413875 6.138679 1.414629 7.354835 0.000000 2.547222 3.676886 3.382452 5.426172 1.105403 4.114591 4.274782 3.755753 3.273601 6.453504 4.785342 6.025456 4.604128 7.756750 5.779501 7.402774 5.710255 8.174879 0.000000 2.534674 4.549059 3.330376 6.025392 1.106303 3.377422 5.100008 5.167727 3.375048 6.894557 4.617655 6.624507 4.655767 8.112244 5.622972 7.883138 5.643818 8.555620 1.790824 0.000000 2.525765 3.707763 4.093462 5.388053 1.105463 3.327364 3.657129 4.511544 4.470633 6.074415 5.331174 6.305955 5.870860 7.413255 6.550446 7.604061 6.782773 8.093621 1.784747 1.788664 0.000000 2.531612 3.695510 4.097501 4.304447 3.351460 1.105591 3.771141 5.436262 5.240413 4.448274 4.578650 5.280097 6.474836 5.492555 5.949048 6.187267 6.779083 6.283285 4.359416 3.681639 3.156975 0.000000 2.530856 4.547000 3.338205 5.072878 3.362922 1.105857 5.184676 6.021491 4.364136 5.495520 3.711619 5.654797 5.418687 6.379177 4.905165 6.517654 5.649995 6.847924 4.389406 3.222125 3.632892 1.791675 0.000000 2.535631 3.682521 3.354017 3.617599 4.108945 1.104948 4.464823 5.372321 4.711372 3.865676 3.294642 4.208448 5.705049 4.622989 4.600242 4.914387 5.663880 5.101137 4.986845 4.390902 4.341964 1.785391 1.790525 0.000000 3.707782 2.525764 5.388062 4.093465 3.657138 4.511551 1.105462 3.327366 6.074269 4.470612 6.306093 5.331200 7.413120 5.870848 7.604164 6.550469 8.093600 6.782781 3.750578 4.705201 3.093989 4.063596 5.402582 5.032813 0.000000 3.676892 2.547221 5.426179 3.382466 4.274777 3.755746 1.105403 4.114593 6.453402 3.273672 6.025573 4.785334 7.756661 4.604199 7.402867 5.779508 8.174876 5.710296 4.741546 5.201434 3.750565 3.134523 4.762011 4.010030 1.784749 0.000000 4.549069 2.534678 6.025397 3.330377 5.100010 5.167723 1.106304 3.377428 6.894362 3.374896 6.624700 4.617765 8.112063 4.655651 7.883288 5.623057 8.555594 5.643810 5.201443 6.164695 4.705194 4.763912 6.215455 5.328246 1.788661 1.790824 0.000000 3.682565 2.535623 3.617629 3.353936 4.464894 5.372341 4.108942 1.104948 3.865377 4.711211 4.208734 3.294624 4.622699 5.704870 4.914598 4.600172 5.101088 5.663738 4.010117 5.328325 5.032868 5.844548 6.132293 5.492966 4.341983 4.986840 4.390883 0.000000 3.695493 2.531628 4.304380 4.097493 3.771124 5.436253 3.351522 1.105591 4.447887 5.240338 5.280251 4.578696 5.492182 6.474757 6.187349 5.949062 6.283136 6.779042 3.134500 4.763888 4.063591 5.638405 6.197724 5.844520 3.157040 4.359469 3.681716 1.785395 0.000000 4.547004 2.530852 5.072891 3.338208 5.184654 6.021485 3.362881 1.105857 5.495202 4.363931 5.655106 3.711842 6.378881 5.418505 6.517904 4.905316 6.847893 5.649965 4.761991 6.215439 5.402538 6.197725 6.947556 6.132267 3.632834 4.389372 3.222085 1.790521 1.791676 0.000000 3.051334 4.589919 2.187759 5.784383 2.849464 4.622664 5.949149 4.393247 1.097278 7.040082 3.438461 5.801196 2.168065 8.090038 3.916754 7.035130 3.436227 8.092101 2.505497 2.809068 3.938965 5.374008 4.639104 5.203199 5.771785 6.412596 6.815782 3.972360 4.127381 5.469435 0.000000 4.590264 3.051352 5.784700 2.187759 5.949428 4.393795 2.849392 4.622487 7.040205 1.097277 5.801706 3.438462 8.090164 2.168065 7.035574 3.916753 8.092365 3.436227 6.412779 6.816122 5.772051 4.128010 5.469995 3.972866 3.938919 2.505622 2.808749 5.203019 5.373901 4.638773 7.362608 0.000000 3.035884 3.991498 2.189194 3.554883 4.819502 3.153427 5.603950 4.961276 3.438553 4.401716 1.097459 3.189132 3.918123 4.868844 2.167838 3.805501 3.437194 4.613971 5.296745 5.067248 5.532219 4.157328 3.484457 2.609530 6.196940 5.616261 6.314243 4.546301 5.607941 5.745746 4.357549 5.071539 0.000000 3.991115 3.035869 3.554375 2.189196 5.603652 4.960817 4.819556 3.153637 4.401037 3.438554 3.188848 1.097458 4.868173 3.918122 3.805192 2.167834 4.613457 3.437192 5.616044 6.313876 6.196685 5.607601 5.745199 4.545823 5.532260 5.296713 5.067428 2.609652 4.157447 3.484898 5.070810 4.357550 3.033708 0.000000 5.105485 6.458148 3.462269 7.173276 5.304313 6.425770 8.097326 6.007048 2.178917 8.496664 3.917237 6.703130 1.096430 9.279146 3.438825 7.666065 2.180233 8.913117 4.976679 5.102915 6.405565 7.369086 6.298034 6.726060 8.067058 8.582920 8.863405 5.202869 5.941727 6.952954 2.489015 9.059080 5.014552 5.767397 0.000000 6.458413 5.105495 7.173546 3.462269 8.097548 6.007501 5.304280 6.425608 8.496753 2.178916 6.703620 3.917237 9.279244 1.096430 7.666515 3.438825 8.913370 2.180234 8.583062 8.863690 8.067270 5.942258 6.953428 5.203315 6.405540 4.976772 5.102729 6.725852 7.368977 6.297765 9.059050 2.489013 5.768123 5.014551 10.314708 0.000000 5.094611 6.051259 3.461515 5.543001 6.571203 5.462676 7.849644 6.438509 3.916004 6.489465 2.177119 4.643020 3.438794 6.670862 1.096374 4.888739 2.181089 5.950530 6.818098 6.613163 7.486909 6.532891 5.498414 4.997810 8.377293 8.007373 8.487731 5.658516 7.053245 7.178245 5.013119 7.326250 2.487524 4.104889 4.348117 7.599428 0.000000 6.051023 5.094599 5.542688 3.461515 7.849444 6.438200 6.571247 5.462758 6.488982 3.916003 4.642888 2.177118 6.670350 3.438793 4.888558 1.096374 5.950143 2.181090 8.007222 8.487476 8.377121 7.053048 7.177834 5.658180 7.486942 6.818094 6.613295 4.997779 6.532932 5.498666 7.325703 5.013118 4.105002 2.487520 7.598834 4.348118 4.591656 0.000000 5.879174 7.050168 3.959819 7.092143 6.772030 6.762435 8.887172 6.881177 3.445473 8.289911 3.445648 6.248137 2.182334 8.710522 2.182980 6.791005 1.096179 8.037262 6.712112 6.643312 7.844819 7.839247 6.648629 6.662384 9.155374 9.245951 9.574882 5.944055 7.201147 7.704452 4.340162 9.060715 4.340717 5.380647 2.515156 9.721906 2.516178 6.446288 0.000000 7.050200 5.879174 7.092168 3.959820 8.887195 6.881257 6.772042 6.762375 8.289764 3.445472 6.248380 3.445648 8.710375 2.182333 6.791221 2.182981 8.037268 1.096178 9.245955 9.574915 9.155401 7.201313 7.704493 5.944120 7.844827 6.712157 6.643303 6.662233 7.839199 6.648592 9.060466 4.340162 5.381128 4.340715 9.721662 2.515157 6.446680 2.516179 8.627154 0.000000 C16H22Si2 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 0 248.34219999999988 AuxInfo=1/0/N:5,6,17,13,15,9,11,3,1;7,8,18,14,16,10,12,4,2/E:2*(1,2)(4,5)(6,7)/CRV:2*3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:40Si3Si3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4;s3;s4;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4285752 0.2666173 0.2033904 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= 12880 NPrTT= 62570 LenC2= 11704 LenP2D= 35845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.09D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1200.21574718406 -1200.37831425739 -0.162567073332 -1200.71511036393 -0.336796106544 -1200.70779883056 0.007311533372 -1200.72013350812 -0.012334677558 -1200.72066614515 -0.000532637029 -1200.72067632921 -0.000010184068 -1200.72068052595 -0.000004196731 -1200.72047562864 0.000204897310 -1200.72047682256 -0.000001193925 -1200.72047652187 0.000000300696 -1200.72047714429 -0.000000622420 -1200.72047715639 -0.000000012108 -1200.72047715711 -0.000000000712 -1200.72047715713 -0.000000000026 -1200.72047715712 0.000000000008 -1200.72047715719 -0.000000000065 -1200.72047716 17 1.195267820572e+03 -5.830355951608e+03 1.929439727568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391490. IVT= 195190 IEndB= 195190 NGot= 2818572288 MDV= 2400179439 LenX= 2400179439 LenY= 2400121398 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208030. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.45D+02 9.93D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 8.34D+01 1.65D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.92D-01 7.49D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 7.20D-05 7.42D-04. 61 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.91D-08 1.98D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.99D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 6.28D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 550 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.228 0.004 248.118 -32.606 0.003 165.174 426.739 0.013 466.914 -94.120 0.013 293.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2720.600S 2017-07-10T14:56:53.000+02:00 -65.42981 -65.42981 -9.90369 -9.90369 -9.90282 -9.90282 -9.90234 -9.90233 -9.90209 -9.90208 -9.90087 -9.90086 -9.89481 -9.89481 -9.87370 -9.87370 -9.86978 -9.86978 -5.05156 -5.05154 -3.46230 -3.46196 -3.46188 -3.46184 -3.46153 -3.46152 -0.76669 -0.76610 -0.66997 -0.66873 -0.66820 -0.66694 -0.63263 -0.62590 -0.60905 -0.60791 -0.53750 -0.53576 -0.53492 -0.53267 -0.47000 -0.46103 -0.43532 -0.40784 -0.39451 -0.39285 -0.39222 -0.38429 -0.37006 -0.36795 -0.36768 -0.36256 -0.36125 -0.34918 -0.34463 -0.34277 -0.34129 -0.33956 -0.32984 -0.32558 -0.32069 -0.31787 -0.29548 -0.29518 -0.27110 -0.26766 -0.25690 -0.25372 -0.24022 -0.22353 -0.22279 -0.21868 -0.19929 -0.04384 -0.03806 -0.03772 -0.03111 0.02845 0.02922 0.05543 0.06133 0.07007 0.08726 0.09471 0.09641 0.10843 0.11380 0.12145 0.12335 0.12795 0.12856 0.13786 0.13900 0.13947 0.14012 0.14564 0.15571 0.15596 0.16224 0.16450 0.17176 0.17789 0.18166 0.18951 0.19570 0.20233 0.20363 0.21381 0.22486 0.22642 0.23572 0.23931 0.23991 0.24984 0.25216 0.26232 0.26238 0.27060 0.27897 0.28139 0.28968 0.29415 0.30164 0.30718 0.30766 0.31455 0.33358 0.33936 0.34690 0.34773 0.35175 0.36339 0.36615 0.37031 0.37119 0.37842 0.37964 0.38551 0.38934 0.40349 0.40378 0.41850 0.41956 0.42814 0.42837 0.44027 0.44078 0.44507 0.44831 0.45129 0.46108 0.46327 0.46752 0.49102 0.49488 0.50172 0.50522 0.54131 0.55338 0.58186 0.59349 0.60602 0.61121 0.61814 0.62177 0.62470 0.62832 0.63921 0.65079 0.67155 0.70030 0.70580 0.72874 0.74645 0.75736 0.83070 0.84276 0.87534 0.89253 0.89979 0.91097 0.91379 0.92267 0.92588 0.93587 0.94199 0.97338 0.98028 1.00486 1.00673 1.01929 1.03436 1.04341 1.07353 1.07570 1.08900 1.10695 1.11263 1.11332 1.11858 1.13374 1.13682 1.14417 1.17011 1.18920 1.20510 1.22699 1.22917 1.29993 1.30902 1.34652 1.37712 1.49593 1.50119 4.92335 5.04278 5.06105 5.11628 5.17961 5.19149 5.57408 5.78117 22.33947 22.34004 22.54960 22.55754 22.56303 22.56361 22.59436 22.59873 22.61066 22.61774 22.66222 22.66456 22.68095 22.68816 22.78370 22.78543 142.92231 143.14888 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 40 Si Si 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 H H H H 0.877997 0.877987 -0.126623 -0.126603 -1.016003 -0.990746 -1.016017 -0.990736 -0.316740 -0.316762 -0.301126 -0.301133 -0.232827 -0.232823 -0.245291 -0.245291 -0.239510 -0.239512 0.234245 0.246361 0.241722 0.231747 0.244066 0.247056 0.241724 0.234250 0.246359 0.247058 0.231742 0.244067 0.229570 0.229584 0.236934 0.236946 0.224285 0.224284 0.227524 0.227525 0.227355 0.227355 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 Si Si C C C C C C C C C C C C C C C C 0.877997 0.877987 -0.126623 -0.126603 -0.293675 -0.267878 -0.293684 -0.267869 -0.087169 -0.087178 -0.064192 -0.064187 -0.008542 -0.008538 -0.017766 -0.017766 -0.012155 -0.012157 0.00000 1.27277900e-05 -1.10026792e-01 6.02900554e-06 2.49228456e+02 4.14653844e-03 2.48118229e+02 -3.26056064e+01 3.48189077e-03 1.65174273e+02 -10.1097 -0.0017 -0.0013 0.0009 7.7703 13.3508 21.4164 31.1293 36.1350 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 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|A|A|A|A|A|A|A|A|A|A|A|A 19.0483 29.2520 35.6803 50.8611 61.1659 95.2566 108.1913 119.4242 122.0415 131.8836 138.8317 149.7186 153.1043 164.5296 168.4866 181.1610 194.2319 196.4795 244.7259 289.2713 293.1476 322.9060 378.0447 393.2442 396.5414 427.7418 476.9288 482.5763 614.5542 614.8204 623.6877 637.0982 685.1569 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