Gaussian 09 GINC-KIMIK2125 CBGUSER 000066104 EM64L-G09RevD.01 31-May-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 316.3422999999998 0 1 AuxInfo=1/0/N:22,23,24,25,14,18,15,19,16,20,17,21,6,10,7,11,8,12,9,13,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15s19;s16s20;s17s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13363.inp" -scrdir="/scratch/" chk=000066104.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066104 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 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 2 3 4 5 6 10 7 11 8 12 9 13 14 26 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 22 38 23 39 24 40 25 41 42 43 44 45 1.8636 1.8583 1.8585 1.8584 1.3949 1.3949 1.3975 1.3977 1.3976 1.3974 1.3976 1.3975 1.3949 1.0865 1.3948 1.0866 1.3949 1.0867 1.3949 1.0865 1.395 1.086 1.3949 1.0862 1.3949 1.0866 1.3949 1.0868 1.3947 1.086 1.3947 1.0861 1.3947 1.0861 1.3947 1.0861 1.3949 1.0861 1.3949 1.086 1.395 1.0861 1.395 1.0861 1.086 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 6 1 1 7 1 1 8 1 1 9 2 2 14 3 3 15 4 4 16 5 5 17 2 2 18 3 3 19 4 4 20 5 5 21 6 6 22 7 7 23 8 8 24 9 9 25 10 10 22 11 11 23 12 12 24 13 13 25 14 14 18 15 15 19 16 16 20 17 17 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 5 4 5 5 6 10 10 7 11 11 8 12 12 9 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 22 38 38 23 39 39 24 40 40 25 41 41 18 42 42 19 43 43 20 44 44 21 45 45 109.8858 108.2723 109.8936 110.1357 108.5349 110.1148 119.9927 120.009 119.9982 120.1823 120.1968 119.6209 120.1642 120.1983 119.6375 120.1712 120.1981 119.6306 120.0054 122.4417 117.5121 120.192 122.29 117.4772 120.1778 122.2518 117.5357 120.1822 122.042 117.7742 119.9906 122.342 117.6648 120.1817 122.1623 117.6537 120.1781 122.0147 117.8056 120.1786 122.2232 117.5652 119.9984 120.0228 119.9765 120.0023 120.0187 119.9767 120.006 120.0204 119.9718 120.005 120.0196 119.9752 120.0033 120.0244 119.9722 119.9959 120.0318 119.9722 120.0015 120.0233 119.975 120.0022 120.0225 119.9735 120.0041 119.9958 119.9999 120.0072 120.005 119.9876 119.999 120.008 119.9929 120.0014 120.0034 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 10 10 1 1 6 6 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 1 1 13 13 1 1 9 9 2 2 26 26 3 3 27 27 4 4 28 28 5 5 29 29 2 2 30 30 3 3 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 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 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 10 6 10 6 10 7 11 7 11 7 11 8 12 8 12 8 12 9 13 9 13 9 13 14 26 14 26 18 30 18 30 15 27 15 27 19 31 19 31 16 28 16 28 20 32 20 32 17 29 17 29 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 18 42 18 42 19 43 19 43 20 44 20 44 21 45 21 45 14 42 14 42 15 43 15 43 16 44 16 44 17 45 17 45 30.002 -149.9806 150.3295 -29.6531 -89.3638 90.6536 30.0021 -149.9829 -89.1902 90.8248 150.1954 -29.7895 90.0034 -89.9786 -149.8251 30.1928 -30.1651 149.8528 29.9974 -149.9814 -90.1911 89.8301 149.1816 -30.7972 -179.9675 2.4148 0.0151 -177.6026 179.9753 -0.6144 -0.0073 179.403 -179.9699 2.414 0.0151 -177.601 179.9777 -0.585 -0.0074 179.43 -179.9658 -2.1614 0.0164 177.8208 179.9769 0.4425 -0.0053 -179.5397 -179.9662 0.5025 0.0127 -179.5186 179.9723 -2.1698 -0.0067 177.8513 -0.0175 -179.4664 177.7156 -1.7332 -0.0145 -179.4618 177.7141 -1.7332 -0.0149 179.4978 -177.921 1.5918 -0.0117 -179.8703 179.5392 -0.3194 0.0021 179.8393 -179.4355 0.4017 -0.001 179.8497 -179.4632 0.3874 -0.0073 -179.8625 179.5464 -0.3088 -0.0003 179.5111 -177.9561 1.5553 0.0123 -179.8361 179.4614 -0.387 0.0061 -179.8382 179.4536 -0.3906 0.0023 179.8654 -179.5106 0.3524 0.0047 -179.846 179.8633 0.0126 -0.0045 179.8438 -179.8418 0.0065 0.0017 179.8459 -179.8491 -0.0048 0.0087 -179.8543 179.8641 0.001 0.0013 179.852 -179.5104 0.3404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 270 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 16849 LenP2D= 52416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00225 0.01232 0.01289 0.01320 0.01790 0.01793 0.01800 0.02006 0.02124 0.02127 0.02134 0.02137 0.02137 0.02140 0.02142 0.02147 0.02149 0.02150 0.02152 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02164 0.02167 0.02283 0.02529 0.07167 0.07199 0.07291 0.14168 0.15979 0.15996 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16026 0.16085 0.16753 0.17082 0.21740 0.21972 0.21994 0.21999 0.22000 0.22000 0.22000 0.22001 0.22003 0.22008 0.22012 0.22689 0.23459 0.23464 0.23465 0.24298 0.24707 0.24965 0.24984 0.28347 0.35189 0.35201 0.35207 0.35215 0.35229 0.35245 0.35262 0.35264 0.35266 0.35266 0.35267 0.35269 0.35272 0.35273 0.35275 0.35276 0.35278 0.35280 0.35299 0.35657 0.42095 0.42100 0.42138 0.42231 0.42304 0.42320 0.42405 0.42503 0.46101 0.46114 0.46207 0.46264 0.46271 0.46307 0.46412 0.46444 0.46474 0.46476 0.46477 0.46485 0.46490 0.46496 0.47265 0.50851 RFO step: Lambda=-6.40021702D-08. 1 2 0.00117591 0.00000092 0.00000046 0.00000017 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 R42 R43 R44 R45 R46 R47 R48 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 A73 A74 A75 A76 A77 A78 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.61850 3.61820 3.61948 3.61796 2.68959 2.68674 2.69059 2.68649 2.68989 2.68678 2.68639 2.69000 2.67140 2.07421 2.67105 2.07460 2.67142 2.07427 2.67236 2.07286 2.67210 2.07284 2.67231 2.07258 2.67196 2.07257 2.67112 2.07441 2.67262 2.07147 2.67292 2.07142 2.67273 2.07149 2.67219 2.07148 2.67245 2.07148 2.67201 2.07150 2.67209 2.07148 2.67302 2.07144 2.07151 2.07148 2.07151 2.07152 1.89380 1.92087 1.91696 1.91975 1.91860 1.89398 2.10208 2.11994 2.06065 2.10246 2.12055 2.05982 2.10367 2.11912 2.05996 2.11978 2.10210 2.06086 2.11373 2.08924 2.08012 2.11414 2.09044 2.07849 2.11381 2.08975 2.07951 2.11260 2.08933 2.08118 2.11265 2.09010 2.08035 2.11306 2.08983 2.08020 2.11328 2.09045 2.07936 2.11360 2.08908 2.08041 2.09498 2.09196 2.09624 2.09502 2.09179 2.09636 2.09527 2.09172 2.09618 2.09630 2.09143 2.09545 2.09642 2.09142 2.09534 2.09666 2.09116 2.09536 2.09639 2.09133 2.09545 2.09486 2.09212 2.09620 2.08792 2.09767 2.09757 2.08764 2.09771 2.09782 2.08764 2.09764 2.09789 2.08815 2.09762 2.09741 0.66618 -2.51086 2.76757 -0.40947 -1.43147 1.67468 0.74446 -2.42638 -1.35764 1.75471 2.84108 -0.32976 1.41242 -1.69644 -2.78510 0.38923 -0.68568 2.48866 0.34546 -2.82891 -1.73706 1.37176 2.44599 -0.72838 3.10347 -0.05344 -0.00386 3.12242 -3.10333 0.05280 0.00363 -3.12343 3.10782 -0.05033 -0.00553 3.11951 -3.10889 0.04664 0.00415 -3.12350 -3.10509 0.05334 0.00485 -3.11991 3.10526 -0.05134 -0.00439 3.12220 3.10501 -0.04992 -0.00456 3.12370 -3.10415 0.05252 0.00576 -3.12076 0.00021 3.13856 -3.12614 0.01220 0.00177 3.13945 -3.12338 0.01430 -0.00058 -3.13836 3.12427 -0.01351 -0.00076 3.13774 -3.12908 0.00942 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0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00008 0.00007 0.00005 0.00004 0.00008 0.00007 0.00005 -0.00001 0.00015 0.00008 0.00009 0.00003 0.00020 0.00030 0.00022 0.00032 0.00020 0.00030 -0.00006 -0.00020 -0.00014 -0.00028 -0.00014 -0.00027 -0.00004 -0.00013 -0.00003 -0.00012 0.00007 0.00015 0.00007 0.00014 -0.00006 -0.00014 0.00000 -0.00008 0.00010 0.00013 0.00004 0.00007 0.00009 0.00010 0.00000 0.00000 -0.00006 -0.00018 0.00004 -0.00008 -0.00012 -0.00024 0.00001 -0.00010 0.00015 0.00019 0.00002 0.00006 -0.00003 -0.00001 0.00006 0.00008 -0.00003 -0.00001 0.00005 0.00007 -0.00003 0.00004 -0.00004 0.00003 -0.00004 -0.00002 0.00007 0.00009 -0.00005 -0.00002 -0.00012 -0.00009 -0.00005 0.00003 -0.00008 0.00000 -0.00004 0.00002 0.00008 0.00013 -0.00001 0.00001 -0.00006 -0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00002 0.00003 -0.00006 -0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 0.00002 -0.00004 0.00000 -0.00010 -0.00005 0.00002 -0.00015 0.00007 -0.00012 0.00007 -0.00011 0.00005 -0.00008 -0.00011 0.00007 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00010 0.00014 -0.00014 -0.00003 0.00006 -0.00030 0.00028 0.00001 -0.00046 0.00044 0.00000 -0.00029 0.00029 -0.00001 0.00038 -0.00041 0.00002 -0.00003 0.00009 -0.00006 0.00000 0.00003 -0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00110 -0.00135 -0.00129 -0.00154 -0.00119 -0.00144 0.00020 -0.00049 0.00036 -0.00033 0.00039 -0.00030 0.00148 0.00207 0.00141 0.00200 0.00133 0.00192 0.00023 -0.00030 0.00008 -0.00044 0.00023 -0.00030 -0.00015 -0.00009 0.00009 0.00015 0.00015 0.00010 -0.00010 -0.00015 -0.00066 -0.00075 -0.00001 -0.00010 0.00068 0.00067 0.00000 -0.00001 0.00049 0.00042 -0.00007 -0.00014 -0.00044 -0.00051 0.00014 0.00006 -0.00041 -0.00039 0.00011 0.00013 0.00045 0.00041 -0.00005 -0.00009 -0.00001 0.00002 -0.00007 -0.00005 -0.00001 0.00002 0.00008 0.00011 -0.00002 -0.00002 0.00005 0.00005 -0.00009 -0.00006 -0.00011 -0.00008 0.00003 0.00005 0.00008 0.00009 0.00003 0.00005 0.00003 0.00005 -0.00010 -0.00007 -0.00003 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00006 -0.00007 -0.00009 -0.00009 0.00004 0.00004 0.00001 0.00001 0.00006 0.00002 0.00006 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00005 0.00005 0.00003 0.00004 -0.00005 -0.00005 -0.00007 -0.00007 0.00000 0.00004 -0.00003 0.00002 0.00004 0.00003 0.00005 0.00004 3.61840 3.61814 3.61950 3.61781 2.68966 2.68662 2.69066 2.68637 2.68994 2.68670 2.68629 2.69007 2.67139 2.07419 2.67104 2.07459 2.67142 2.07426 2.67236 2.07287 2.67211 2.07286 2.67231 2.07258 2.67195 2.07257 2.67111 2.07439 2.67263 2.07146 2.67292 2.07142 2.67272 2.07148 2.67218 2.07147 2.67243 2.07147 2.67200 2.07149 2.67208 2.07147 2.67302 2.07143 2.07151 2.07148 2.07151 2.07152 1.89386 1.92077 1.91710 1.91961 1.91857 1.89404 2.10178 2.12022 2.06066 2.10200 2.12099 2.05982 2.10337 2.11940 2.05995 2.12015 2.10169 2.06088 2.11369 2.08933 2.08006 2.11413 2.09047 2.07846 2.11380 2.08979 2.07947 2.11260 2.08932 2.08118 2.11268 2.09011 2.08030 2.11307 2.08982 2.08021 2.11330 2.09049 2.07930 2.11357 2.08911 2.08041 2.09499 2.09196 2.09623 2.09501 2.09180 2.09637 2.09528 2.09173 2.09617 2.09629 2.09147 2.09542 2.09641 2.09143 2.09533 2.09667 2.09117 2.09534 2.09640 2.09132 2.09545 2.09484 2.09214 2.09620 2.08792 2.09769 2.09756 2.08764 2.09774 2.09778 2.08762 2.09765 2.09790 2.08816 2.09758 2.09743 0.66508 -2.51221 2.76629 -0.41100 -1.43265 1.67324 0.74465 -2.42687 -1.35728 1.75439 2.84147 -0.33006 1.41390 -1.69437 -2.78369 0.39123 -0.68434 2.49058 0.34569 -2.82920 -1.73698 1.37132 2.44621 -0.72868 3.10332 -0.05353 -0.00377 3.12257 -3.10318 0.05290 0.00353 -3.12357 3.10715 -0.05109 -0.00554 3.11941 -3.10821 0.04732 0.00415 -3.12351 -3.10461 0.05375 0.00477 -3.12005 3.10482 -0.05185 -0.00425 3.12226 3.10460 -0.05031 -0.00445 3.12383 -3.10370 0.05293 0.00571 -3.12085 0.00020 3.13857 -3.12621 0.01216 0.00176 3.13946 -3.12330 0.01440 -0.00060 -3.13838 3.12432 -0.01346 -0.00085 3.13768 -3.12919 0.00934 0.00028 -3.13736 3.12746 -0.01018 0.00102 -3.13734 3.12875 -0.00961 -0.00044 3.13728 -3.12705 0.01067 -0.00166 -3.13992 3.12497 -0.01329 0.00368 3.13967 -3.13468 0.00131 0.00354 3.13931 -3.13416 0.00162 -0.00420 -3.13962 3.13357 -0.00185 0.00502 3.14083 -3.13351 0.00230 -0.00392 -3.13991 3.13370 -0.00228 -0.00491 -3.14068 3.13344 -0.00233 0.00471 3.14013 -3.13300 0.00242 -0.00377 -3.13959 3.13448 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.005114 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.089211e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 2 3 4 5 6 10 7 11 8 12 9 13 14 26 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 22 38 23 39 24 40 25 41 42 43 44 45 1.9148 1.9147 1.9153 1.9145 1.4233 1.4218 1.4238 1.4216 1.4234 1.4218 1.4216 1.4235 1.4136 1.0976 1.4135 1.0978 1.4137 1.0977 1.4142 1.0969 1.414 1.0969 1.4141 1.0968 1.4139 1.0968 1.4135 1.0977 1.4143 1.0962 1.4144 1.0962 1.4143 1.0962 1.4141 1.0962 1.4142 1.0962 1.414 1.0962 1.414 1.0962 1.4145 1.0962 1.0962 1.0962 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 6 1 1 7 1 1 8 1 1 9 2 2 14 3 3 15 4 4 16 5 5 17 2 2 18 3 3 19 4 4 20 5 5 21 6 6 22 7 7 23 8 8 24 9 9 25 10 10 22 11 11 23 12 12 24 13 13 25 14 14 18 15 15 19 16 16 20 17 17 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 5 4 5 5 6 10 10 7 11 11 8 12 12 9 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 22 38 38 23 39 39 24 40 40 25 41 41 18 42 42 19 43 43 20 44 44 21 45 45 108.5065 110.0577 109.8334 109.9934 109.9276 108.5169 120.4401 121.4635 118.0664 120.462 121.4986 118.019 120.5312 121.4164 118.0269 121.4544 120.4417 118.0783 121.1076 119.7046 119.1821 121.1313 119.7734 119.0886 121.1121 119.7337 119.1473 121.043 119.71 119.2427 121.0461 119.7536 119.1951 121.0697 119.7386 119.187 121.0821 119.7739 119.1385 121.1001 119.6956 119.1988 120.0338 119.8603 120.1056 120.0359 119.8509 120.1128 120.0504 119.847 120.1023 120.109 119.8304 120.0603 120.1162 119.8295 120.054 120.1299 119.8147 120.0552 120.1146 119.8244 120.0607 120.0264 119.8698 120.1035 119.6293 120.1878 120.1821 119.6132 120.19 120.196 119.6129 120.1858 120.2004 119.642 120.1846 120.1726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 10 10 1 1 6 6 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 1 1 13 13 1 1 9 9 2 2 26 26 3 3 27 27 4 4 28 28 5 5 29 29 2 2 30 30 3 3 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 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 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 10 6 10 6 10 7 11 7 11 7 11 8 12 8 12 8 12 9 13 9 13 9 13 14 26 14 26 18 30 18 30 15 27 15 27 19 31 19 31 16 28 16 28 20 32 20 32 17 29 17 29 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 18 42 18 42 19 43 19 43 20 44 20 44 21 45 21 45 14 42 14 42 15 43 15 43 16 44 16 44 17 45 17 38.1693 -143.8617 158.5702 -23.4607 -82.0169 95.9521 42.6542 -139.0213 -77.7868 100.5377 162.7817 -18.8938 80.9256 -97.1987 -159.5746 22.3011 -39.2863 142.5894 19.7934 -162.0843 -99.5262 78.5961 140.1446 -41.7331 177.8158 -3.0618 -0.221 178.9013 -177.8078 3.0252 0.2078 -178.9591 178.0647 -2.8838 -0.317 178.7345 -178.1261 2.6725 0.238 -178.9634 -177.9087 3.0559 0.2779 -178.7575 177.9181 -2.9416 -0.2516 178.8887 177.904 -2.8601 -0.2612 178.9747 -177.8545 3.009 0.3301 -178.8064 0.0122 179.8261 -179.1147 0.6992 0.1012 179.8771 -178.9567 0.8192 -0.0333 -179.8149 179.0076 -0.774 -0.0435 179.7793 -179.283 0.5398 0.0139 -179.7601 179.1854 -0.5886 0.0566 -179.7594 179.2624 -0.5536 -0.0191 179.7573 -179.1648 0.6116 -0.0939 -179.9026 179.0468 -0.7618 0.2147 179.8934 -179.5988 0.08 0.2007 179.8671 -179.5746 0.0918 -0.2439 -179.8879 179.5371 -0.1068 0.2864 179.9546 -179.5359 0.1322 -0.2277 -179.9065 179.5458 -0.133 -0.2788 -179.9452 179.5368 -0.1296 0.27 179.9139 -179.5059 0.138 -0.2184 -179.8866 179.5898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 316.3422999999998 AuxInfo=1/0/N:22,23,24,25,14,18,15,19,16,20,17,21,6,10,7,11,8,12,9,13,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15s19;s16s20;s17s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.863574 0.000000 1.858339 3.046685 0.000000 1.858528 3.016435 3.047201 0.000000 1.858389 3.046872 3.017062 3.046854 0.000000 2.831526 1.394891 3.324429 4.261597 3.829237 0.000000 2.831587 3.327265 1.397527 3.832669 4.265131 3.225555 0.000000 2.831537 3.805686 4.288647 1.397563 3.331421 5.166996 5.193393 0.000000 2.831540 3.327292 3.809297 4.285672 1.397601 3.731598 4.884783 4.528310 0.000000 2.831792 1.394938 4.285547 3.279156 3.841884 2.416042 4.528953 3.687862 4.122545 0.000000 2.831952 4.290259 1.397727 3.848664 3.287123 4.529037 2.416124 4.917446 4.072979 5.528579 0.000000 2.831875 3.805793 3.332774 1.397401 4.288609 4.879561 3.737892 2.416078 5.528870 4.060410 4.135112 0.000000 2.831859 4.290246 3.806096 3.335614 1.397537 5.190636 5.170546 3.246363 2.416143 4.912990 3.694387 4.536434 0.000000 4.136196 2.416072 4.680137 5.373747 5.051747 1.394872 4.379091 6.166841 4.764942 2.789874 5.897072 5.927711 6.419615 0.000000 4.136193 4.682669 2.420578 5.056336 5.378581 4.379089 1.394818 6.423353 5.935544 5.896951 2.789835 4.773976 6.171522 5.410107 0.000000 4.136214 5.020103 5.410188 2.420516 4.687459 6.388011 6.203127 1.394909 5.896674 4.705953 5.981771 2.789808 4.401172 7.304572 7.355938 0.000000 4.136215 4.682796 5.025133 5.407429 2.420609 5.040802 6.164283 5.414308 1.394917 5.343183 5.018203 6.697229 2.789863 5.959358 7.113826 6.702094 0.000000 4.136394 2.416035 5.405360 4.633550 5.061310 2.789644 5.411450 4.993349 5.076835 1.394990 6.695417 5.274092 6.197280 2.415902 6.698285 5.890488 6.217120 0.000000 4.136525 5.409597 2.420736 5.068497 4.641604 5.411572 2.789782 6.202423 5.287793 6.695414 1.394945 5.090947 5.000329 6.698434 2.415992 7.170282 6.147614 7.772557 0.000000 4.136421 5.020245 4.688804 2.420379 5.409711 6.157916 5.047758 2.789733 6.695706 5.003348 5.357113 1.394909 5.422998 7.103956 5.970078 2.415919 7.775245 6.130406 6.233771 0.000000 4.136403 5.409553 5.022637 4.690441 2.420514 6.198890 6.393028 4.398763 2.789758 5.974228 4.716037 5.904615 1.394923 7.349768 7.311784 5.433172 2.415933 7.161285 5.902090 6.710609 0.000000 4.653335 2.789760 5.566504 5.525492 5.567386 2.415844 5.349372 6.094860 5.350506 2.416121 6.850732 6.094314 6.851406 1.394727 6.489534 7.092400 6.491032 1.394859 7.773777 7.092062 7.774708 0.000000 4.653370 5.569799 2.795031 5.573656 5.532230 5.349360 2.415819 6.856222 6.105776 6.850615 2.416068 5.363069 6.101002 6.489525 1.394697 7.783034 7.106641 7.773633 1.394949 6.506175 7.102445 7.617081 0.000000 4.653432 5.528225 5.573767 2.794904 5.572686 6.813074 6.142812 2.415917 6.850779 5.278489 6.167716 2.416158 5.366966 7.718497 7.162578 1.394668 7.777296 6.404836 7.183923 1.395009 6.508409 7.541702 7.631402 0.000000 4.653392 5.569904 5.532582 5.572902 2.795003 6.136680 6.819255 5.360713 2.415913 6.156037 5.292255 6.855749 2.416164 7.153261 7.727943 6.503352 1.394668 7.169809 6.421029 7.781722 1.394992 7.618445 7.555496 7.628940 0.000000 2.992090 2.179925 2.916463 4.640170 3.845876 1.086463 2.751771 5.662003 3.679368 3.416140 3.952050 5.199189 5.193796 2.127481 3.705587 6.927914 4.941464 3.874895 4.666749 6.555154 6.152576 3.382712 4.564389 7.311104 6.047696 0.000000 2.992843 2.918638 2.180872 3.847644 4.642311 2.752236 1.086597 5.195962 5.201338 3.952559 3.416586 3.681211 5.664855 3.705871 2.127157 6.155112 6.557951 4.667071 3.875143 4.943662 6.931261 4.564724 3.382545 6.050411 7.314354 2.555510 0.000000 2.991841 3.834961 4.652772 2.180592 2.923162 5.179605 5.676976 1.086691 3.949714 3.658785 5.214615 3.416364 2.774821 6.134378 6.946834 2.127960 4.668115 4.918308 6.574482 3.875303 3.727156 6.025830 7.331815 3.383179 4.575777 5.695160 5.708064 0.000000 2.987786 2.904218 3.847654 4.639438 2.178295 2.964631 4.665215 5.051006 1.086486 3.768827 4.336755 5.794454 3.415182 3.861921 5.715822 6.439278 2.130426 4.508679 5.451217 7.037524 3.875634 4.547821 6.053608 7.312353 3.384931 2.904841 4.842404 4.554198 0.000000 2.990189 2.178597 4.645368 2.855539 3.879289 3.415388 5.060435 2.915524 4.381740 1.086047 5.799080 3.705007 4.693827 3.875238 6.449158 3.795170 5.502553 2.128931 7.043702 4.430660 5.754188 3.383950 7.320710 4.468584 6.101904 4.340870 4.566239 2.884609 4.278407 0.000000 2.990548 4.650541 2.179407 3.886704 2.864779 5.060554 3.415658 4.698659 3.719278 5.799246 1.086199 4.394917 2.923221 6.449318 3.875350 5.762442 4.447789 7.043856 2.128891 5.517453 3.807173 7.320906 3.383999 6.114592 4.484820 4.565675 4.341610 4.855730 4.236486 5.937162 0.000000 2.987879 3.843638 2.912077 2.177963 4.643957 4.659778 2.971826 3.415090 5.797092 4.324223 3.782964 1.086643 5.060031 5.707620 3.872588 3.875856 7.042212 5.437250 4.524963 2.130890 6.449091 6.041690 4.562610 3.385587 7.320181 4.840532 2.905623 4.340326 5.932384 4.222971 4.292556 0.000000 2.992038 4.656712 3.833110 2.931182 2.180353 5.675455 5.181567 2.780960 3.416384 5.213680 3.660368 3.961648 1.086785 6.945117 6.136601 3.736786 3.875556 6.573196 4.920244 4.682167 2.128374 7.330170 6.028104 4.588818 3.383771 5.705777 5.697687 2.585563 4.340388 4.855095 2.885695 4.565374 0.000000 4.985767 3.400381 5.244910 6.337140 5.821494 2.154325 4.785713 7.193989 5.393514 3.875896 6.374728 6.830051 7.213460 1.086049 5.602244 8.350539 6.508829 3.399915 7.008566 8.039246 8.081257 2.153702 6.670235 8.727541 7.776294 2.440428 4.153274 7.159799 4.399647 4.961180 6.993015 6.499364 7.785853 0.000000 4.985807 5.246625 3.404468 5.825340 6.341333 4.785755 2.154305 7.216964 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7.298939 7.226860 5.198723 3.919201 7.249056 5.325390 6.414377 2.177810 8.510272 8.060328 6.049584 3.440310 8.467542 6.407065 7.123215 1.096160 9.038164 7.707724 6.966322 2.181224 7.120559 7.817135 4.689666 5.015970 7.029954 4.301477 6.871332 2.494981 9.186818 9.136052 6.246769 4.348744 9.117301 6.397662 8.011148 0.000000 5.867136 3.953039 6.737519 6.789275 6.725797 3.443832 6.567479 7.179075 6.336938 3.444793 7.940334 7.481249 8.106960 2.181972 7.628265 8.150295 7.428732 2.181826 8.839735 8.418584 8.989582 1.096196 8.705681 8.725120 8.694041 4.342915 5.809564 6.974839 5.354479 4.342831 8.326562 7.519608 8.617620 2.515335 7.776346 8.647331 7.435077 2.514295 9.796076 9.093681 10.042613 0.000000 5.867852 6.737804 3.953744 6.735550 6.782547 6.510813 3.443802 8.104296 7.507074 7.987860 3.444918 6.368681 7.132892 7.579130 2.182123 8.991907 8.436814 8.882737 2.181758 7.461616 8.103823 8.705669 1.096182 8.712213 8.709588 5.696118 4.342155 8.603371 7.572281 8.407171 4.342690 5.404396 6.898304 7.690624 2.515626 10.037475 9.131238 9.864950 2.514316 7.481137 8.577178 9.580111 0.000000 5.868307 6.735023 6.785872 3.953612 6.739632 8.098187 7.123211 3.444018 7.954233 6.377001 7.528078 3.444686 6.557068 8.987985 8.100136 2.181999 8.854417 7.470706 8.460295 2.181855 7.621623 8.714724 8.721919 1.096197 8.711041 8.591810 6.875200 4.342677 8.346778 5.420448 7.603752 4.342094 5.784931 10.030497 8.565010 2.515306 9.817264 7.496674 9.164285 2.514522 7.762406 9.591755 9.588538 0.000000 5.866653 6.780240 6.728864 6.739145 3.952797 7.183392 8.112989 6.529777 3.444772 7.451668 6.338453 7.976688 3.443693 8.147314 8.996117 7.597964 2.181734 8.385425 7.431298 8.874749 2.181999 8.704573 8.699232 8.711194 1.096200 6.994495 8.626341 5.730016 4.343320 7.478828 5.353178 8.385949 4.343055 8.653061 10.050297 7.720351 2.514310 9.049617 7.435713 9.849763 2.515250 9.568505 9.573910 9.586492 0.000000 0.1809594 0.1783043 0.1781248 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= 286 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 16715 LenP2D= 51622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.61D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 288 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1214.18081856427 -1214.34303333708 -0.162214772810 -1214.58557001428 -0.242536677201 -1214.57315606300 0.012413951274 -1214.59324757362 -0.020091510613 -1214.59426599890 -0.001018425287 -1214.59431304432 -0.000047045420 -1214.59431630064 -0.000003256315 -1214.59425538941 0.000060911224 -1214.59425612994 -0.000000740524 -1214.59425602773 0.000000102204 -1214.59425616732 -0.000000139585 -1214.59425617722 -0.000000009903 -1214.59425617794 -0.000000000720 -1214.59425617795 -0.000000000009 -1214.59425617796 -0.000000000012 -1214.59425618 16 1.210329919264e+03 -7.151678570427e+03 2.569805534811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 4160749568 MDV= 3168042269 LenX= 3168042269 LenY= 3167953024 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16556909e-04 -3.56804716e-03 -3.08154494e-03 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 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000851263 0.001168757 0.001180061 0.006997327 -0.010085293 -0.012623702 0.005342846 0.006469343 0.008867281 -0.004536635 -0.010558533 0.005284589 -0.003887034 0.010677765 -0.005139276 -0.010937551 -0.004860694 0.008453661 -0.009087716 0.006118187 -0.006927705 0.009423842 0.006158906 0.005419088 -0.004789243 -0.003271680 0.008758087 0.005207265 0.010516728 0.004787686 0.004245096 -0.009136221 -0.003830257 -0.005076945 0.003791963 -0.008632098 0.008497108 -0.007030304 -0.005819181 -0.010645634 -0.002633569 0.004906168 -0.010318308 0.003572358 -0.004235274 0.010568406 0.004032224 0.002995318 -0.003607340 -0.004442339 0.009921576 0.004056225 0.009925118 0.004573830 0.002685950 -0.009883902 -0.004566604 -0.003466529 0.004947104 -0.009691577 0.009822768 -0.005106106 -0.003365434 -0.007587383 0.007894155 0.007636312 -0.008517427 -0.007329828 -0.007205122 0.007961859 0.007213992 -0.007718002 0.007963328 -0.007998224 0.007016026 -0.000048742 -0.005815907 -0.005554890 0.000788049 0.005736243 0.005452201 -0.000339307 -0.005532694 0.005690030 -0.005926191 0.005314061 0.000106586 0.006143621 -0.000745409 -0.005443431 0.006460582 -0.000045574 0.004984251 -0.006334692 -0.004687459 0.000164685 -0.000162977 0.005496583 -0.005650706 -0.006431257 -0.001918857 0.002181470 -0.006223977 0.002569392 -0.001773070 0.006433972 0.001623586 0.002169293 -0.002199457 -0.002250201 0.006220845 0.002613906 0.006060289 0.002268449 0.001897190 -0.006265044 -0.002381232 -0.002267908 0.002517446 -0.006050272 0.006120068 -0.002280822 -0.002494838 -0.003841400 0.004268736 0.004245914 -0.004470499 -0.003803262 -0.003983817 0.004266496 0.004023318 -0.004093893 0.004059512 -0.004414327 0.003896971 0.012623702 0.006002734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1214.61489136534 -1214.61531111305 -0.000419747706 -1214.61531214385 -0.000001030799 -1214.61523414787 0.000077995981 -1214.61523177339 0.000002374471 -1214.61523516976 -0.000003396364 -1214.61523520116 -0.000000031403 -1214.61523523627 -0.000000035104 -1214.61523523747 -0.000000001208 -1214.61523523770 -0.000000000225 -1214.61523523775 -0.000000000049 -1214.61523524 11 1.208569042854e+03 -7.054673071370e+03 2.522236003620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 4160749568 MDV= 3168042269 LenX= 3168042269 LenY= 3167953024 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.444370 -9.907175 -9.907160 -9.907013 -9.906962 -9.905540 -9.905488 -9.905278 -9.905239 -9.904926 -9.904900 -9.904896 -9.904807 -9.904762 -9.904751 -9.904560 -9.904417 -9.903578 -9.903570 -9.903531 -9.903442 -9.897423 -9.897288 -9.897218 -9.897129 -5.065803 -3.476157 -3.476154 -3.476011 -0.772925 -0.769103 -0.768891 -0.768870 -0.682343 -0.673040 -0.671376 -0.671363 -0.670859 -0.666258 -0.665801 -0.665774 -0.556292 -0.544865 -0.539900 -0.539836 -0.538846 -0.531356 -0.531297 -0.531147 -0.483691 -0.458950 -0.458223 -0.458184 -0.426502 -0.401741 -0.399873 -0.399829 -0.395282 -0.394909 -0.394865 -0.393900 -0.387988 -0.370879 -0.370146 -0.370103 -0.369485 -0.351200 -0.348509 -0.348466 -0.323113 -0.322104 -0.320584 -0.320565 -0.313490 -0.298191 -0.297160 -0.297140 -0.296076 -0.265097 -0.265067 -0.262361 -0.230299 -0.227376 -0.227196 -0.223421 -0.223370 -0.221437 -0.219868 -0.219823 -0.052890 -0.045948 -0.045861 -0.040931 -0.040305 -0.034332 -0.033393 -0.033283 0.064481 0.070763 0.071646 0.072125 0.093194 0.096587 0.102568 0.102649 0.121680 0.122305 0.124862 0.125132 0.133030 0.133463 0.133581 0.137609 0.142101 0.142917 0.143012 0.143750 0.151144 0.162114 0.162460 0.163242 0.166694 0.175241 0.178953 0.179190 0.195241 0.218736 0.221487 0.222012 0.222480 0.236305 0.236385 0.241673 0.252591 0.252934 0.253195 0.262513 0.263198 0.265398 0.270381 0.270425 0.279924 0.285349 0.290686 0.290936 0.295290 0.302763 0.312391 0.318908 0.320339 0.320500 0.330602 0.351219 0.351560 0.355510 0.356319 0.363663 0.363926 0.366234 0.371187 0.372821 0.374615 0.374719 0.377996 0.378080 0.384430 0.389027 0.394560 0.400105 0.400849 0.405014 0.412104 0.412439 0.413914 0.423159 0.423239 0.425294 0.429690 0.442680 0.443654 0.444374 0.446730 0.451816 0.457609 0.460916 0.466645 0.467013 0.477699 0.484218 0.495374 0.507522 0.507582 0.533347 0.534660 0.541081 0.541522 0.545111 0.551603 0.573685 0.577782 0.578175 0.614601 0.615925 0.616391 0.621075 0.621368 0.628158 0.634792 0.635388 0.644544 0.650101 0.662795 0.672273 0.672739 0.681887 0.717722 0.717811 0.725079 0.731169 0.734515 0.734858 0.757651 0.776287 0.822006 0.822579 0.866541 0.887025 0.887244 0.903660 0.908599 0.923827 0.923890 0.936444 0.936644 0.939313 0.952232 0.964521 0.965577 0.994295 1.016411 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5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74954 1.22055 0.89690 1.08228 0.82294 0.24582 1.97444 1.97424 1.97425 0.00954 0.00982 0.00981 0.45990 0.45396 0.45416 0.07951 0.09719 0.09647 1.17440 0.81396 0.72886 0.64426 0.87357 0.89202 0.82745 0.01396 0.01729 0.18889 1.17440 0.81396 0.72878 0.64416 0.87163 0.90154 0.81976 0.05171 -0.01812 0.19317 1.17440 0.81396 0.72881 0.64423 0.88188 0.81609 0.89469 0.01492 0.19820 0.00747 1.17440 0.81396 0.72880 0.64407 0.86131 0.83188 0.89999 0.05373 0.18224 -0.01026 1.17441 0.81399 0.75284 0.56418 0.87268 0.90998 0.81905 0.08053 0.22034 0.11702 1.17441 0.81398 0.75276 0.56309 0.86451 0.92520 0.81237 0.06377 0.23216 0.12620 1.17441 0.81399 0.75289 0.56353 0.87833 0.80972 0.91380 0.06061 0.13599 0.22465 1.17442 0.81400 0.75491 0.56038 0.87121 0.82460 0.90311 0.20442 0.14486 0.05546 1.17442 0.81400 0.75471 0.56084 0.89007 0.89031 0.81890 0.21142 0.05355 0.13968 1.17442 0.81400 0.75495 0.56002 0.88107 0.90616 0.81198 0.19260 0.05621 0.15507 1.17442 0.81400 0.75479 0.56033 0.89771 0.80742 0.89443 0.20258 0.14990 0.05124 1.17441 0.81398 0.75271 0.56390 0.85664 0.82264 0.92271 0.08533 0.10597 0.22789 1.17442 0.81412 0.75402 0.53042 0.88886 0.89000 0.82447 0.19103 0.01409 0.16747 1.17442 0.81412 0.75391 0.53125 0.88088 0.90442 0.81815 0.19006 0.00226 0.18082 1.17442 0.81412 0.75400 0.53057 0.89572 0.81386 0.89372 0.18657 0.17611 0.00979 1.17442 0.81412 0.75461 0.52713 0.85661 0.82473 0.92074 0.06240 0.13637 0.16542 1.17442 0.81412 0.75460 0.52721 0.87193 0.90886 0.82133 0.04333 0.17176 0.14912 1.17442 0.81412 0.75460 0.52735 0.86453 0.92346 0.81413 0.04555 0.16371 0.15584 1.17442 0.81412 0.75459 0.52737 0.87767 0.81167 0.91290 0.02861 0.16676 0.16997 1.17442 0.81412 0.75393 0.53102 0.87201 0.82981 0.90155 0.19699 0.17191 0.00429 1.17443 0.81415 0.75603 0.54019 0.87664 0.89424 0.82763 0.08654 0.06461 0.19930 1.17443 0.81415 0.75601 0.54052 0.87307 0.90571 0.81987 0.11380 0.03305 0.20278 1.17443 0.81415 0.75604 0.54005 0.88479 0.81632 0.89752 0.08695 0.20629 0.05686 1.17443 0.81415 0.75602 0.54049 0.86277 0.83221 0.90353 0.11577 0.19460 0.03959 0.51628 0.23374 0.51660 0.23245 0.51643 0.23313 0.51614 0.23354 0.51653 0.23439 0.51635 0.23244 0.51674 0.23279 0.51647 0.23337 0.51625 0.25496 0.51629 0.25473 0.51627 0.25503 0.51606 0.25705 0.51608 0.25722 0.51607 0.25706 0.51609 0.25720 0.51626 0.25478 0.51605 0.25555 0.51605 0.25541 0.51605 0.25546 0.51605 0.25551 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 41 42 43 44 45 Si C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.388691 -0.174677 -0.180988 -0.174647 -0.180127 -0.325014 -0.328457 -0.327923 -0.307370 -0.307898 -0.306477 -0.306810 -0.326189 -0.248887 -0.250267 -0.248880 -0.236547 -0.236677 -0.237722 -0.238075 -0.250038 -0.233767 -0.233373 -0.233396 -0.233549 0.249982 0.250951 0.250442 0.250318 0.249077 0.251204 0.250469 0.250152 0.228794 0.228982 0.228708 0.226886 0.226700 0.226869 0.226702 0.228956 0.228399 0.228540 0.228489 0.228444 0.00000 -1.13682224e-03 -5.86492744e-03 4.35811568e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0029 -0.0149 0.0111 0.0188 -140.8634 -143.2434 -143.2256 -0.0934 0.2906 0.0020 1.5807 -0.7993 -0.7814 -0.0934 0.2906 0.0020 -0.3617 -6.6181 2.9289 25.1192 0.4633 -5.0681 -24.8542 5.2860 2.4128 -33.5485 -3896.3672 -3863.0297 -3869.4050 11.7957 1.7299 -9.9392 105.8227 -8.0043 -104.7310 -1197.0661 -1198.1484 -1121.3305 0.5273 7.7669 -2.2207 0 -1214.6152352 8.559E-9 2.055E-5 1.1752181,-0.5942367,-0.5809813,-0.0694493,0.2160702,0.001457 C01 [X(C24H20Si1)] -0.0011368 -0.0058649 0.0043581 @ -0.000004016 -0.000003763 0.000020061 0.000064686 0.000082004 -0.000019645 0.000055221 -0.000100095 0.000024928 -0.000047144 -0.000012077 -0.000079221 -0.000055035 0.000029779 0.000081813 -0.000015695 -0.000028124 -0.000005527 -0.000006636 0.000034331 -0.000003012 0.000010402 -0.000010339 0.000020161 0.000021449 -0.000011542 -0.000035568 -0.000025723 -0.000037877 -0.000000782 -0.000021170 0.000035401 -0.000009665 0.000012230 0.000012166 0.000033328 0.000011428 -0.000000235 -0.000035674 0.000003024 -0.000004811 -0.000004233 0.000000910 0.000005580 0.000003117 -0.000002238 -0.000000334 0.000003861 0.000002319 -0.000002881 0.000002377 -0.000003076 0.000004539 0.000006715 -0.000005226 0.000000922 -0.000007317 0.000004591 0.000002422 -0.000000992 -0.000003152 0.000001198 -0.000004721 0.000007065 0.000004368 0.000001312 0.000001463 -0.000002604 0.000002709 -0.000002942 -0.000000980 -0.000006508 -0.000002712 0.000000307 0.000000294 -0.000002819 0.000004458 0.000006051 -0.000004934 -0.000003985 0.000003623 0.000003015 0.000001905 -0.000003991 0.000000905 0.000001565 0.000001951 0.000003562 0.000003083 0.000001239 -0.000001862 -0.000001779 0.000003585 0.000000842 -0.000000008 -0.000004600 0.000000863 -0.000000623 0.000003030 0.000002712 0.000001751 0.000001951 0.000000440 -0.000000126 0.000002013 -0.000000873 -0.000000875 -0.000003180 0.000003371 0.000000090 -0.000002069 0.000001129 -0.000001554 -0.000001406 -0.000003188 0.000001328 0.000002716 -0.000001266 -0.000002004 0.000001038 -0.000001928 -0.000000483 -0.000000045 0.000002137 0.000001657 -0.000002074 0.000000847 -0.000001085 0.000002498 -0.000001685 -0.000002174 -0.000001115 -0.000001293 0.000001505 0.000000975 316.3422999999998 AuxInfo=1/0/N:22,23,24,25,14,18,15,19,16,20,17,21,6,10,7,11,8,12,9,13,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15s19;s16s20;s17s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000066104 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C24H20Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.3422999999998 0 1 AuxInfo=1/0/N:22,23,24,25,14,18,15,19,16,20,17,21,6,10,7,11,8,12,9,13,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15s19;s16s20;s17s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30308.inp" -scrdir="/scratch/" chk=000066104-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066104 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 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000236 0.000058 0.072459 0.025798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.469065e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2109.2527652445 298 692 298 89 89 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 45 45 45 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 0 0 0 0 0 316.3422999999998 AuxInfo=1/0/N:22,23,24,25,14,18,15,19,16,20,17,21,6,10,7,11,8,12,9,13,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15s19;s16s20;s17s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.914825 0.000000 1.914668 3.108045 0.000000 1.915345 3.138598 3.137236 0.000000 1.914540 3.133636 3.135317 3.108566 0.000000 2.907533 1.423270 3.438080 4.437970 3.863914 0.000000 2.908135 3.471423 1.423798 3.826791 4.447860 3.563002 0.000000 2.909417 3.860193 4.440706 1.423428 3.448640 5.256467 5.226400 0.000000 2.920068 3.396217 4.047498 4.336874 1.421578 3.753882 5.251534 4.546999 0.000000 2.920604 1.421761 4.356809 3.418490 4.012495 2.439516 4.599438 3.742579 4.225960 0.000000 2.920839 4.330305 1.421629 4.059367 3.396542 4.527622 2.439250 5.237808 4.270899 5.626635 0.000000 2.920442 4.028847 3.410760 1.421784 4.350189 5.200076 3.689541 2.439167 5.626611 4.287846 4.319159 0.000000 2.907474 4.444267 3.832217 3.464370 1.423485 5.255481 5.227078 3.567289 2.439696 5.213996 3.705284 4.581440 0.000000 4.235753 2.470438 4.804237 5.581831 5.106869 1.413642 4.721379 6.264088 4.775721 2.822903 5.900524 6.305101 6.522753 0.000000 4.236271 4.828288 2.471029 5.082014 5.587262 4.702293 1.413460 6.498383 6.354293 5.971504 2.822757 4.735952 6.226344 5.749827 0.000000 4.237332 5.107040 5.582581 2.470643 4.812655 6.520935 6.223058 1.413656 5.920282 4.779906 6.348941 2.822323 4.721305 7.447497 7.414011 0.000000 4.244067 4.789903 5.248731 5.485375 2.468620 5.067661 6.521713 5.492298 1.414151 5.517073 5.193730 6.793055 2.821186 5.973992 7.526463 6.775843 0.000000 4.244426 2.468701 5.500468 4.809038 5.220311 2.821003 5.546718 5.057939 5.155730 1.414017 6.782246 5.574657 6.489289 2.444955 6.828901 5.978646 6.360479 0.000000 4.244873 5.479388 2.468966 5.260282 4.790615 5.470278 2.820654 6.508243 5.568867 6.795929 1.414124 5.243132 5.014450 6.752882 2.444692 7.521118 6.406904 7.867429 0.000000 4.244711 5.236017 4.801913 2.469091 5.495977 6.475593 4.999197 2.820975 6.786479 5.218923 5.613070 1.413939 5.528912 7.482331 5.926377 2.444637 7.869299 6.422883 6.454730 0.000000 4.235474 5.583930 5.083672 4.823969 2.470408 6.264080 6.501365 4.712277 2.823061 6.307996 4.737750 5.954264 1.413497 7.447884 7.417668 5.756218 2.445175 7.485002 5.929273 6.812222 0.000000 4.771004 2.856844 5.688069 5.737186 5.681438 2.449480 5.602222 6.184654 5.392613 2.450738 6.901625 6.467194 7.059591 1.414292 6.737320 7.218901 6.565228 1.414197 7.852773 7.463189 7.994311 0.000000 4.771720 5.688405 2.857563 5.690494 5.731000 5.548480 2.449482 7.056935 6.492037 6.945883 2.450802 5.422275 6.141135 6.692348 1.414447 7.996138 7.480546 7.891960 1.413970 6.594739 7.176449 7.785648 0.000000 4.772168 5.690188 5.734075 2.857417 5.690075 7.051312 6.131969 2.449742 6.914476 5.430621 6.511604 2.450490 5.592287 7.992720 7.173008 1.414345 7.866043 6.603533 7.501879 1.414011 6.731147 7.802072 7.799497 0.000000 4.770519 5.728586 5.684417 5.689482 2.856598 6.188829 7.065298 5.566215 2.450649 6.439444 5.394156 6.935293 2.449442 7.216300 8.000397 6.709274 1.414063 7.432879 6.567709 7.884431 1.414499 7.783502 7.788385 7.790351 0.000000 3.019720 2.186028 2.998766 4.771120 3.819978 1.097623 3.154099 5.733684 3.700444 3.438555 3.866793 5.462744 5.146679 2.171702 4.101820 7.044168 4.944326 3.918470 4.672084 6.825043 6.104600 3.438307 4.776511 7.518508 6.022519 0.000000 3.021891 3.066340 2.187418 3.748312 4.792890 3.204207 1.097829 5.098403 5.534372 3.973836 3.439026 3.562256 5.713355 4.178524 2.170689 6.031066 6.893090 4.794990 3.918280 4.799958 7.037429 4.885951 3.437850 5.909707 7.550778 3.094561 0.000000 3.022969 3.808057 4.778107 2.186513 3.018727 5.156501 5.716326 1.097656 3.895645 3.651610 5.497792 3.438538 3.171922 6.107791 7.033104 2.171361 4.706408 4.900868 6.856789 3.918444 4.127169 6.003946 7.529357 3.438287 4.809037 5.662493 5.623883 0.000000 3.042007 2.874405 4.142586 4.632510 2.183976 2.948713 5.134804 4.941413 1.096910 3.696875 4.590883 5.883748 3.438343 3.804224 6.263770 6.334912 2.172230 4.410532 5.824497 7.096101 3.919837 4.457817 6.563053 7.291623 3.438910 2.988829 5.269906 4.330504 0.000000 3.043474 2.184606 4.667304 2.912623 4.084989 3.438453 5.005679 2.928449 4.518510 1.096901 5.905989 3.796501 5.071878 3.919650 6.404274 3.811206 5.738922 2.171584 7.131799 4.514004 6.185552 3.438645 7.347721 4.521953 6.474779 4.353047 4.409593 2.901468 4.219421 0.000000 3.043600 4.622992 2.184207 4.160572 2.873441 4.920859 3.438168 5.117867 3.738654 5.877845 1.096759 4.654901 2.894475 6.311970 3.919367 6.259000 4.445786 7.085001 2.171475 5.885275 3.761389 7.273061 3.438451 6.592432 4.456760 4.304182 4.353756 5.219776 4.283795 6.081234 0.000000 3.043026 4.108178 2.899935 2.184725 4.655711 5.053822 2.868565 3.438240 5.898773 4.598185 3.817840 1.096755 4.982785 6.182641 3.760094 3.918907 7.119917 5.814984 4.528237 2.170778 6.379716 6.513074 4.505828 3.437863 7.327988 5.163241 2.808161 4.353396 6.080566 4.339235 4.381055 0.000000 3.019607 4.786734 3.760065 3.050112 2.186211 5.729428 5.090290 3.196248 3.438689 5.503529 3.610909 3.945765 1.097729 7.048404 6.030843 4.164460 3.918750 6.865624 4.844979 4.764716 2.171841 7.542475 5.931315 4.862005 3.438533 5.635840 5.599974 3.100002 4.352708 5.220086 2.893694 4.379494 0.000000 5.084661 3.459373 5.376113 6.555282 5.849949 2.177849 5.191912 7.301088 5.386240 3.919054 6.344947 7.231119 7.264136 1.096173 6.021156 8.508727 6.481958 3.440189 7.040649 8.448885 8.113096 2.181072 6.901727 9.027108 7.776428 2.494639 4.726715 7.134121 4.367520 5.015791 6.790964 7.005934 7.839282 0.000000 5.085021 5.413921 3.459844 5.806868 6.566129 5.192227 2.177567 7.226821 7.294540 6.436051 3.918885 5.307727 7.263643 6.048070 1.096151 8.057128 8.509226 7.146321 3.439981 6.388086 8.481826 6.978932 2.181270 7.696668 9.045190 4.667577 2.492840 7.821599 7.107074 6.900088 5.015488 4.272412 7.050869 6.236667 0.000000 5.086472 5.845905 6.557730 3.459489 5.388362 7.265946 7.262929 2.177728 6.370201 5.372483 7.276842 3.918482 5.197564 8.113738 8.477782 1.096185 7.071924 6.468951 8.490666 3.439897 6.035724 7.771088 9.033295 2.181094 6.928149 7.845276 7.060961 2.493877 6.818430 4.342699 7.084786 5.015054 4.718158 9.190618 9.136186 0.000000 5.097679 5.331014 6.068305 6.431586 3.457429 5.400731 7.260079 6.417384 2.177992 5.993059 6.035095 7.756607 3.917345 6.103025 8.238523 7.702059 1.096182 6.634029 7.179209 8.851270 3.440106 6.684818 8.206679 8.831377 2.180386 5.282927 7.585576 5.575953 2.495304 6.320501 5.338486 8.061851 5.014888 6.485693 9.182040 7.948224 0.000000 5.098064 3.457513 6.455069 5.356786 6.026227 3.917159 6.483104 5.387422 5.977815 2.177859 7.755982 6.071178 7.211507 3.439858 7.771548 6.109796 7.106886 1.096179 8.863399 6.722005 8.174588 2.180436 8.874398 6.740137 8.132148 5.014609 5.672781 5.222312 5.286008 2.494357 8.034098 6.421873 7.546086 4.348613 8.041631 6.466463 7.355753 0.000000 5.098311 6.422895 3.457582 6.083420 5.330473 6.392041 3.916820 7.243367 6.046284 7.755841 2.177806 6.097813 5.341900 7.673900 3.439703 8.232646 6.683159 8.844519 1.096191 7.242561 6.050812 8.812416 2.180254 8.236314 6.685505 5.539587 5.014424 7.538745 6.408534 8.070788 2.494018 5.439207 5.175059 7.910946 4.348572 9.158299 7.433910 9.848057 0.000000 5.097776 6.045977 5.346716 3.457745 6.447306 7.194020 5.322045 3.917129 7.756465 6.056256 6.107190 2.177735 6.460734 8.171162 6.047847 3.439664 8.860130 7.187164 6.751596 1.096180 7.748523 8.171892 6.725502 2.180342 8.860469 7.493370 5.113116 5.014575 8.042573 5.410322 6.490254 2.493181 5.638705 9.092515 6.370982 4.348488 9.849798 7.469749 7.524810 0.000000 5.084565 6.562445 5.812348 5.407010 3.459452 7.298939 7.226859 5.198723 3.919200 7.249055 5.325390 6.414376 2.177810 8.510272 8.060328 6.049584 3.440309 8.467541 6.407065 7.123215 1.096159 9.038164 7.707725 6.966322 2.181223 7.120558 7.817134 4.689665 5.015969 7.029955 4.301477 6.871333 2.494981 9.186817 9.136053 6.246769 4.348743 9.117301 6.397663 8.011149 0.000000 5.867136 3.953040 6.737519 6.789276 6.725797 3.443832 6.567480 7.179075 6.336938 3.444794 7.940335 7.481250 8.106961 2.181973 7.628266 8.150295 7.428733 2.181827 8.839736 8.418584 8.989583 1.096197 8.705682 8.725120 8.694042 4.342915 5.809564 6.974840 5.354479 4.342832 8.326563 7.519609 8.617620 2.515335 7.776347 8.647331 7.435077 2.514295 9.796077 9.093681 10.042613 0.000000 5.867851 6.737804 3.953744 6.735549 6.782546 6.510812 3.443801 8.104295 7.507073 7.987859 3.444917 6.368680 7.132892 7.579129 2.182123 8.991907 8.436814 8.882737 2.181757 7.461616 8.103822 8.705669 1.096181 8.712213 8.709588 5.696117 4.342154 8.603370 7.572281 8.407171 4.342689 5.404395 6.898304 7.690623 2.515626 10.037475 9.131238 9.864950 2.514315 7.481137 8.577178 9.580111 0.000000 5.868306 6.735023 6.785872 3.953612 6.739632 8.098187 7.123211 3.444018 7.954233 6.377001 7.528078 3.444686 6.557068 8.987984 8.100136 2.181999 8.854417 7.470705 8.460295 2.181854 7.621623 8.714724 8.721920 1.096196 8.711041 8.591810 6.875200 4.342676 8.346778 5.420448 7.603752 4.342094 5.784931 10.030497 8.565010 2.515306 9.817263 7.496673 9.164285 2.514523 7.762406 9.591755 9.588538 0.000000 5.866654 6.780240 6.728864 6.739146 3.952797 7.183392 8.112989 6.529777 3.444772 7.451668 6.338453 7.976687 3.443692 8.147314 8.996117 7.597965 2.181735 8.385424 7.431298 8.874749 2.181999 8.704573 8.699232 8.711194 1.096200 6.994495 8.626340 5.730016 4.343320 7.478829 5.353178 8.385950 4.343055 8.653061 10.050297 7.720351 2.514310 9.049618 7.435713 9.849763 2.515250 9.568505 9.573909 9.586491 0.000000 C24H20Si 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 0 0 0 0 0 316.3422999999998 AuxInfo=1/0/N:22,23,24,25,14,18,15,19,16,20,17,21,6,10,7,11,8,12,9,13,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15s19;s16s20;s17s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1809594 0.1783043 0.1781248 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= 18915 NPrTT= 95850 LenC2= 16715 LenP2D= 51622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.61D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 288 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1214.23502644902 -1214.37345680396 -0.138430354941 -1214.58651328815 -0.213056484191 -1214.57917104192 0.007342246226 -1214.61402884833 -0.034857806409 -1214.61511351364 -0.001084665311 -1214.61516053531 -0.000047021665 -1214.61516746258 -0.000006927277 -1214.61514789518 0.000019567405 -1214.61515709087 -0.000009195694 -1214.61515513652 0.000001954355 -1214.61515752032 -0.000002383797 -1214.61515753451 -0.000000014197 -1214.61515753714 -0.000000002624 -1214.61515753715 -0.000000000009 -1214.61515753713 0.000000000020 -1214.61515754 16 1.208569242394e+03 -7.054672848177e+03 2.522235683002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 5.16D+02 6.49D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.16D+02 1.76D+00. 135 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 5.94D-01 6.13D-02. 135 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.09D-04 9.35D-04. 104 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 4.99D-08 1.43D-05. 16 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 5.65D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 3.52D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 663 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.805 -0.696 267.992 0.047 -0.010 267.845 524.716 -2.365 487.977 -0.791 -0.063 487.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8673.200S 2017-05-31T02:12:30.000+02:00 -65.44437 -9.90718 -9.90718 -9.90701 -9.90696 -9.90556 -9.90549 -9.90527 -9.90524 -9.90494 -9.90491 -9.90490 -9.90480 -9.90477 -9.90474 -9.90455 -9.90441 -9.90357 -9.90357 -9.90356 -9.90343 -9.89744 -9.89728 -9.89720 -9.89711 -5.06581 -3.47616 -3.47616 -3.47602 -0.77292 -0.76911 -0.76889 -0.76886 -0.68234 -0.67304 -0.67138 -0.67137 -0.67086 -0.66626 -0.66580 -0.66578 -0.55629 -0.54487 -0.53990 -0.53984 -0.53885 -0.53136 -0.53130 -0.53115 -0.48368 -0.45894 -0.45822 -0.45817 -0.42650 -0.40174 -0.39988 -0.39983 -0.39529 -0.39491 -0.39487 -0.39390 -0.38799 -0.37089 -0.37015 -0.37011 -0.36949 -0.35120 -0.34851 -0.34847 -0.32312 -0.32211 -0.32059 -0.32057 -0.31349 -0.29819 -0.29716 -0.29714 -0.29608 -0.26510 -0.26506 -0.26236 -0.23030 -0.22738 -0.22720 -0.22343 -0.22337 -0.22144 -0.21987 -0.21982 -0.05289 -0.04594 -0.04587 -0.04093 -0.04030 -0.03434 -0.03340 -0.03328 0.06448 0.07079 0.07164 0.07213 0.09320 0.09659 0.10256 0.10265 0.12168 0.12230 0.12486 0.12513 0.13302 0.13346 0.13358 0.13761 0.14209 0.14291 0.14301 0.14375 0.15114 0.16211 0.16246 0.16324 0.16669 0.17525 0.17895 0.17918 0.19523 0.21872 0.22148 0.22201 0.22246 0.23630 0.23637 0.24167 0.25258 0.25292 0.25319 0.26250 0.26319 0.26538 0.27037 0.27042 0.27992 0.28534 0.29068 0.29087 0.29525 0.30274 0.31240 0.31891 0.32032 0.32047 0.33059 0.35122 0.35155 0.35550 0.35631 0.36367 0.36392 0.36623 0.37119 0.37283 0.37461 0.37470 0.37796 0.37807 0.38444 0.38903 0.39452 0.40007 0.40087 0.40499 0.41210 0.41245 0.41391 0.42313 0.42324 0.42530 0.42970 0.44268 0.44367 0.44438 0.44673 0.45182 0.45761 0.46092 0.46663 0.46701 0.47769 0.48422 0.49538 0.50754 0.50759 0.53334 0.53466 0.54107 0.54153 0.54512 0.55159 0.57369 0.57779 0.57816 0.61465 0.61593 0.61637 0.62106 0.62137 0.62814 0.63477 0.63540 0.64454 0.65012 0.66276 0.67229 0.67272 0.68191 0.71772 0.71782 0.72510 0.73118 0.73451 0.73484 0.75767 0.77631 0.82202 0.82259 0.86657 0.88706 0.88725 0.90366 0.90859 0.92386 0.92389 0.93645 0.93666 0.93932 0.95223 0.96452 0.96556 0.99428 1.01642 1.01708 1.02233 1.03239 1.04725 1.04759 1.06077 1.07354 1.07458 1.10573 1.13499 1.13510 1.14392 1.14780 1.19212 1.19308 1.19657 1.21508 1.26985 1.29449 1.29593 1.29762 1.35133 1.37026 1.37118 1.39330 1.50107 1.50203 1.51045 1.51130 5.18337 5.18410 5.22989 5.75661 22.33366 22.35789 22.35799 22.38259 22.54536 22.55016 22.55729 22.55743 22.56452 22.57131 22.57159 22.58220 22.65950 22.66077 22.66092 22.66655 22.68044 22.68707 22.68711 22.69002 22.78478 22.78499 22.78580 22.78735 143.14184 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 41 42 43 44 45 Si C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.389509 -0.174832 -0.181315 -0.174777 -0.180095 -0.325050 -0.328532 -0.327905 -0.307221 -0.308089 -0.306476 -0.306839 -0.326458 -0.248947 -0.250222 -0.248915 -0.236507 -0.236589 -0.237685 -0.238074 -0.250151 -0.233730 -0.233343 -0.233357 -0.233512 0.249983 0.250920 0.250421 0.250325 0.249139 0.251267 0.250490 0.250146 0.228818 0.228976 0.228707 0.226875 0.226659 0.226869 0.226701 0.229003 0.228379 0.228548 0.228466 0.228421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Si C C C C C C C C C C C C C C C C C C C C C C C C 1.389509 -0.174832 -0.181315 -0.174777 -0.180095 -0.075067 -0.077611 -0.077485 -0.056896 -0.058950 -0.055209 -0.056350 -0.076312 -0.020129 -0.021246 -0.020208 -0.009632 -0.009931 -0.010816 -0.011373 -0.021148 -0.005351 -0.004795 -0.004891 -0.005091 0.00000 -1.41476227e-03 -5.04390597e-03 -4.88680692e-03 2.78805365e+02 -6.95700797e-01 2.67992362e+02 4.71729255e-02 -1.04286113e-02 2.67845295e+02 -8.1720 -6.9942 -4.9846 -0.0005 0.0002 0.0010 24.9676 27.8168 33.8250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6868 27.7673 33.4785 34.6154 48.2276 50.5425 54.7192 57.4202 59.7377 163.7326 167.8460 168.9257 213.4625 219.4659 231.7791 232.1461 244.3471 253.8658 391.6623 392.4481 392.8721 396.9838 427.9351 428.0271 447.3200 464.3081 515.6768 516.1879 519.5273 615.1792 615.6504 615.8588 616.8639 660.0892 694.0884 694.3174 694.5814 706.6061 706.9491 708.2792 709.1550 746.8315 750.6764 750.9025 754.7550 861.7267 862.2674 864.1772 868.5672 927.6503 928.5137 929.3521 933.0577 981.7140 982.6247 983.6335 986.6621 987.6080 987.8334 987.9420 988.2522 998.3622 998.9892 999.7273 1000.5174 1022.1173 1023.1830 1023.3431 1023.6275 1074.2018 1074.4462 1074.7930 1078.3655 1094.7249 1099.9845 1101.1732 1101.7397 1172.9115 1172.9743 1173.1676 1173.2166 1196.9932 1197.6882 1197.7576 1200.8074 1308.8969 1309.5537 1312.4946 1315.4628 1363.5692 1363.6458 1364.8090 1365.8048 1417.8271 1418.0756 1419.1820 1421.3192 1470.1115 1470.3305 1471.0642 1471.4294 1575.8070 1575.9145 1576.4786 1577.8514 1596.0985 1596.7247 1596.7826 1597.5845 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1.0861 1.0860 1.0865 1.0910 1.0912 1.0912 1.0914 1.0957 1.0958 1.0958 1.0959 1.1015 1.1015 1.1015 1.1015 0.0014 0.0017 0.0027 0.0035 0.0065 0.0068 0.0089 0.0089 0.0103 0.0748 0.0764 0.0773 0.1234 0.1855 0.1600 0.1607 0.1632 0.1963 0.2502 0.2514 0.2528 0.2618 0.5523 0.5523 0.6336 0.4524 0.8812 0.8809 0.8636 1.4380 1.4424 1.4434 1.4470 1.6640 1.8722 1.8898 1.8817 0.5223 0.5286 0.5248 0.5901 0.5280 0.5928 0.5965 0.6220 0.5456 0.5460 0.5480 0.5524 0.6890 0.6884 0.6893 0.6885 0.8043 0.8153 0.8239 1.0209 2.2730 3.1302 2.4112 3.1215 0.7714 0.7715 0.7713 0.7724 2.0141 1.8570 1.8546 1.8573 1.1702 1.1721 1.1636 1.1660 1.7910 1.9986 1.9918 1.9896 0.8565 0.8565 0.8566 0.8567 0.9523 0.9544 0.9542 0.9605 1.4819 1.4840 1.4426 1.4577 4.9861 4.9259 5.6462 5.4737 2.5293 2.5325 2.5317 2.5525 2.5728 2.5720 2.5711 2.5763 8.0057 8.0213 8.1213 8.1917 8.7013 8.6836 8.6959 8.7253 6.1936 6.1960 6.1973 6.1996 6.2177 6.2207 6.2206 6.2255 6.2925 6.2957 6.2960 6.3001 6.3682 6.3698 6.3702 6.3723 6.4723 6.4730 6.4735 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