Gaussian 09 GINC-KIMIK2032 CBGUSER 000178568 EM64L-G09RevD.01 13-Sep-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 241.25110319999987 0 1 AuxInfo=1/0/N:11,12,10,8,9,14,15,16,17,5,6,7,4,13,18,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42SiFNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s5;s6;s8s9;s1;s1;s7;s13;s13;s14;s15;s2s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2996.inp" -scrdir="/scratch/" chk=000178568.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178568 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 28 19 14 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 1 1 27.9769284 18.9984033 14.0030740 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 1.0078250 1.0078250 0 1 2 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 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 (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 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 4 7 11 12 18 4 5 6 19 20 8 21 22 9 23 24 13 25 26 10 27 28 10 29 30 31 32 33 34 35 36 37 38 14 15 16 39 17 40 18 41 18 42 1.8801 1.8804 1.8764 1.8764 1.3395 1.4595 1.4713 1.4614 1.0962 1.0962 1.5355 1.0885 1.0947 1.5334 1.098 1.097 1.5108 1.0976 1.0977 1.5215 1.0961 1.0978 1.5308 1.0967 1.0971 1.0957 1.0974 1.0926 1.0969 1.0919 1.094 1.094 1.094 1.3851 1.3853 1.395 1.0863 1.3948 1.0862 1.3947 1.086 1.3949 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 4 4 4 7 7 11 4 4 5 1 1 1 3 3 19 3 3 3 8 8 21 3 3 3 9 9 23 1 1 1 13 13 25 5 5 5 10 10 27 6 6 6 10 10 29 8 8 8 9 9 31 1 1 1 33 33 34 1 1 1 36 36 37 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 2 2 16 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 12 11 12 12 5 6 6 3 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 13 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 15 15 16 39 39 17 40 40 18 41 41 18 42 42 16 17 17 108.7754 110.2841 110.2135 108.952 108.994 109.5906 111.0958 111.8599 112.0149 109.0369 110.8797 107.5956 111.3481 110.2731 107.6326 113.9028 108.1689 113.1895 102.6278 106.1596 112.3741 110.1354 110.7844 110.9498 110.2843 107.8523 106.7423 115.5013 108.8031 108.741 109.1181 109.0919 105.0761 111.533 110.0545 109.3697 110.2575 108.7781 106.7162 113.3006 108.5863 110.0583 109.594 108.6391 106.4362 111.055 110.6321 109.1328 110.0324 109.2874 106.5859 113.0912 107.5934 114.3064 105.7188 110.8314 104.4939 110.5754 110.631 110.8907 108.2343 108.1557 108.2578 119.3207 119.287 121.3923 119.3034 121.3305 119.366 119.3018 121.3708 119.3271 120.0009 120.0109 119.9882 120.0014 120.0211 119.9775 120.0015 119.9982 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 11 11 11 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 25 25 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 15 15 7 7 14 14 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 19 20 3 19 20 3 19 20 13 25 26 13 25 26 13 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 19 20 1 19 20 8 21 22 8 21 22 9 23 24 9 23 24 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 14 15 14 15 14 15 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 16 39 16 39 17 40 17 40 18 41 18 41 18 42 18 42 2 17 2 17 2 16 2 16 -178.2765 58.7819 -58.6754 62.294 -60.6476 -178.1049 -58.8379 178.2205 60.7632 -59.8056 177.1191 63.186 60.4515 -62.6237 -176.5569 179.9979 56.9227 -57.0105 36.89 153.2594 -91.1897 -82.4323 33.9372 149.488 158.3926 -85.238 30.3128 -177.7926 -57.8947 62.2387 -58.4868 61.4111 -178.4555 60.6624 -179.4396 -59.3062 -61.4941 61.1668 -179.4218 172.5139 -64.8252 54.5862 -156.1314 90.4702 -34.7294 -30.2255 -143.6239 91.1765 -168.8819 68.8345 -49.5408 65.6306 -56.653 -175.0282 -30.3467 -153.0496 90.0202 86.3211 -36.3817 -153.3119 -155.5763 81.7209 -35.2093 -37.1235 -159.1323 84.7272 85.4549 -36.5539 -152.6943 -158.3335 79.6577 -36.4828 90.0053 -90.0362 -147.0862 32.8724 -32.8004 147.1581 56.4388 178.9293 -64.1042 179.0254 -58.4842 58.4824 -64.2748 58.2156 175.1821 -22.0338 -144.8709 98.4177 99.4109 -23.4262 -140.1376 -144.6746 92.4884 -24.223 179.9709 0.0527 0.0132 -179.9049 -179.9583 -0.1636 -0.0006 179.794 -0.0145 -179.9869 179.9052 -0.0671 -0.0107 179.9503 -179.8096 0.1514 -179.9613 0.0034 0.0111 179.9757 179.974 0.0093 0.0129 -179.9518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 63284 LenC2= 11506 LenP2D= 36153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.96D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00077 0.00130 0.00184 0.00337 0.00603 0.00698 0.01108 0.01185 0.01606 0.01938 0.02157 0.02157 0.02158 0.02169 0.02187 0.02220 0.02235 0.02272 0.02472 0.03018 0.03392 0.03952 0.04039 0.04274 0.04394 0.04614 0.04922 0.04998 0.05155 0.05410 0.05625 0.05756 0.05786 0.05848 0.05891 0.05911 0.06009 0.06027 0.06119 0.06794 0.07897 0.07980 0.08062 0.08933 0.09146 0.09273 0.09585 0.09875 0.10084 0.11556 0.11978 0.12497 0.13185 0.13455 0.14470 0.15241 0.15799 0.15880 0.15992 0.15999 0.16002 0.16011 0.16031 0.16065 0.16285 0.16695 0.18138 0.19732 0.20149 0.20829 0.20939 0.20958 0.21254 0.21336 0.21995 0.22562 0.23866 0.24998 0.25022 0.26939 0.28018 0.29236 0.29679 0.30833 0.31341 0.33831 0.33939 0.33953 0.33970 0.33980 0.33999 0.34015 0.34034 0.34058 0.34116 0.34138 0.34189 0.34228 0.34263 0.34351 0.34396 0.34439 0.34562 0.34640 0.35041 0.35222 0.35252 0.35268 0.35278 0.35395 0.37155 0.41011 0.42430 0.42685 0.46464 0.46757 0.47509 0.47939 0.51581 RFO step: Lambda=-1.17857145D-08. 1 2 0.00073470 0.00000061 0.00000058 0.00000002 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 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 A79 A80 A81 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 3.66436 3.68273 3.62126 3.61355 2.67075 2.79832 2.81416 2.80704 2.12303 2.09658 2.93317 2.09523 2.11911 2.93701 2.11872 2.08868 2.86422 2.09333 2.09283 2.91701 2.08989 2.09326 2.93791 2.09356 2.08926 2.09069 2.08971 2.08888 2.09062 2.08697 2.08969 2.08874 2.08720 2.68762 2.68814 2.66943 2.07189 2.66960 2.07173 2.65430 2.06745 2.65438 2.06748 1.86766 1.95797 1.92426 1.88586 1.88250 1.94206 1.96836 1.98457 1.94900 2.00685 1.89719 1.85333 1.96166 1.88408 1.85112 1.94730 1.88673 1.93901 1.91510 1.90911 1.86458 1.92396 1.94503 1.89009 1.92610 1.91994 1.85726 2.00028 1.86426 1.86791 1.93088 1.93180 1.86199 1.92600 1.90942 1.92217 1.94138 1.90278 1.86108 1.93551 1.90057 1.91806 1.92595 1.91087 1.87179 1.91493 1.93340 1.90133 1.92701 1.91372 1.87281 1.93319 1.93227 1.94603 1.88542 1.88297 1.88173 1.94190 1.93247 1.93240 1.88997 1.89215 1.87284 2.11284 2.11325 2.05699 2.12254 2.08421 2.07638 2.12213 2.08355 2.07747 2.06341 2.12403 2.09573 2.06362 2.12372 2.09584 2.07269 2.07281 2.13767 -2.71002 1.35701 -0.62793 1.50776 -0.70839 -2.69334 -0.66718 -2.88334 1.41491 -0.99916 3.13892 1.14985 1.11263 -1.03248 -3.02155 -3.06932 1.06876 -0.92031 1.05946 -3.13260 -1.03766 -0.99515 1.09598 -3.09227 -3.05867 -0.96754 1.12739 3.09519 -1.08527 0.98975 -1.15439 0.94833 3.02335 0.91115 3.01388 -1.19429 -1.12481 1.05810 3.09346 2.91655 -1.18373 0.85163 -2.87150 1.30443 -0.73611 -0.61129 -2.71855 1.52410 -2.83568 1.30259 -0.73449 1.19582 -0.94910 -2.98618 -0.51370 -2.65513 1.58790 1.57690 -0.56453 -2.60469 -2.66617 1.47558 -0.56458 -0.54748 -2.66993 1.56770 1.60848 -0.51397 -2.55952 -2.63062 1.53012 -0.51543 1.60714 -1.51927 -2.56727 0.58951 -0.50713 2.64965 1.11421 -3.03700 -0.98087 -3.04636 -0.91439 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-0.00014 0.00001 -0.00001 0.00007 0.00000 0.00004 0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00004 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00002 -0.00006 -0.00013 0.00018 -0.00001 0.00000 0.00001 -0.00009 -0.00018 0.00031 0.00002 -0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00007 0.00009 0.00006 -0.00026 -0.00025 -0.00028 0.00041 0.00049 0.00054 0.00054 0.00062 0.00068 0.00042 0.00050 0.00055 0.00069 0.00056 0.00061 0.00059 0.00046 0.00051 0.00100 0.00087 0.00092 0.00257 0.00241 0.00249 0.00256 0.00240 0.00248 0.00223 0.00207 0.00215 0.00018 0.00017 0.00020 0.00035 0.00034 0.00037 -0.00039 -0.00041 -0.00039 -0.00051 -0.00053 -0.00051 0.00006 0.00005 0.00008 0.00018 0.00017 0.00019 0.00048 0.00049 0.00049 0.00046 0.00047 0.00047 0.00050 0.00051 0.00051 0.00020 0.00023 0.00019 0.00016 0.00019 0.00015 0.00022 0.00025 0.00021 -0.00018 -0.00016 -0.00032 -0.00030 -0.00029 -0.00026 -0.00009 -0.00011 -0.00007 -0.00006 -0.00008 -0.00004 -0.00010 -0.00011 -0.00007 -0.00025 -0.00024 -0.00024 -0.00023 -0.00023 -0.00022 -0.00027 -0.00027 -0.00026 0.00002 0.00005 0.00000 0.00003 -0.00003 -0.00007 -0.00001 -0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00003 0.00001 0.00007 0.00004 -0.00008 0.00002 -0.00008 0.00002 0.00006 -0.00004 0.00009 -0.00002 3.66428 3.68281 3.62123 3.61354 2.67078 2.79835 2.81413 2.80703 2.12303 2.09657 2.93323 2.09522 2.11913 2.93706 2.11872 2.08867 2.86418 2.09334 2.09283 2.91701 2.08988 2.09325 2.93787 2.09356 2.08927 2.09070 2.08970 2.08889 2.09063 2.08696 2.08970 2.08874 2.08719 2.68763 2.68814 2.66942 2.07189 2.66960 2.07173 2.65430 2.06745 2.65437 2.06748 1.86776 1.95812 1.92434 1.88568 1.88220 1.94219 1.96835 1.98455 1.94889 2.00679 1.89721 1.85334 1.96167 1.88409 1.85113 1.94729 1.88670 1.93900 1.91514 1.90911 1.86458 1.92395 1.94498 1.89006 1.92614 1.91998 1.85726 2.00034 1.86412 1.86792 1.93086 1.93187 1.86199 1.92604 1.90945 1.92216 1.94134 1.90278 1.86107 1.93549 1.90061 1.91811 1.92592 1.91085 1.87178 1.91493 1.93340 1.90135 1.92700 1.91368 1.87283 1.93313 1.93215 1.94621 1.88541 1.88297 1.88174 1.94180 1.93228 1.93271 1.88999 1.89209 1.87283 2.11287 2.11323 2.05699 2.12254 2.08421 2.07639 2.12214 2.08355 2.07745 2.06341 2.12402 2.09573 2.06361 2.12372 2.09584 2.07268 2.07281 2.13768 -2.71002 1.35703 -0.62795 1.50783 -0.70831 -2.69328 -0.66745 -2.88358 1.41463 -0.99875 3.13941 1.15039 1.11317 -1.03185 -3.02087 -3.06890 1.06926 -0.91976 1.06015 -3.13204 -1.03706 -0.99456 1.09644 -3.09176 -3.05767 -0.96668 1.12831 3.09776 -1.08286 0.99224 -1.15183 0.95074 3.02583 0.91338 3.01595 -1.19214 -1.12463 1.05827 3.09366 2.91690 -1.18339 0.85200 -2.87188 1.30402 -0.73650 -0.61179 -2.71908 1.52358 -2.83561 1.30264 -0.73441 1.19600 -0.94893 -2.98598 -0.51322 -2.65465 1.58838 1.57736 -0.56406 -2.60422 -2.66568 1.47608 -0.56407 -0.54727 -2.66969 1.56790 1.60864 -0.51378 -2.55937 -2.63040 1.53037 -0.51523 1.60696 -1.51942 -2.56760 0.58920 -0.50742 2.64939 1.11412 -3.03711 -0.98094 -3.04642 -0.91447 1.14171 -0.99908 1.13288 -3.09413 -0.54612 -2.68189 1.54140 1.56138 -0.57438 -2.63427 -2.66556 1.48185 -0.57804 -3.12266 0.02978 0.00420 -3.12654 3.12338 -0.02846 -0.00347 3.12787 -0.00105 -3.13617 3.12974 -0.00538 -0.00037 3.13494 -3.13175 0.00357 -3.13811 -0.00306 -0.00288 3.13217 3.13881 0.00376 0.00339 -3.13166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.004187 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.046159e-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 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 4 7 11 12 18 4 5 6 19 20 8 21 22 9 23 24 13 25 26 10 27 28 10 29 30 31 32 33 34 35 36 37 38 14 15 16 39 17 40 18 41 18 42 1.9391 1.9488 1.9163 1.9122 1.4133 1.4808 1.4892 1.4854 1.1235 1.1095 1.5522 1.1088 1.1214 1.5542 1.1212 1.1053 1.5157 1.1077 1.1075 1.5436 1.1059 1.1077 1.5547 1.1079 1.1056 1.1063 1.1058 1.1054 1.1063 1.1044 1.1058 1.1053 1.1045 1.4222 1.4225 1.4126 1.0964 1.4127 1.0963 1.4046 1.094 1.4046 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 4 4 4 7 7 11 4 4 5 1 1 1 3 3 19 3 3 3 8 8 21 3 3 3 9 9 23 1 1 1 13 13 25 5 5 5 10 10 27 6 6 6 10 10 29 8 8 8 9 9 31 1 1 1 33 33 34 1 1 1 36 36 37 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 2 2 16 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 12 11 12 12 5 6 6 3 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 13 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 15 15 16 39 39 17 40 40 18 41 41 18 42 42 16 17 17 107.0089 112.1836 110.2518 108.0518 107.8593 111.2721 112.7786 113.7074 111.6693 114.9842 108.7011 106.1877 112.395 107.9499 106.0613 111.5719 108.1017 111.0973 109.7272 109.3837 106.8324 110.2348 111.4418 108.2939 110.3576 110.0047 106.4129 114.6075 106.8142 107.0235 110.631 110.6842 106.6841 110.3519 109.4019 110.1323 111.2327 109.0212 106.6322 110.8965 108.8949 109.897 110.3487 109.485 107.2454 109.7176 110.7756 108.9381 110.4096 109.6478 107.3041 110.7636 110.711 111.4992 108.0266 107.886 107.8151 111.2624 110.7222 110.7185 108.2872 108.4121 107.3056 121.0568 121.0806 117.8571 121.6127 119.4166 118.9679 121.5888 119.3785 119.0301 118.2247 121.6977 120.0765 118.2366 121.6799 120.0825 118.7562 118.7633 122.4794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 11 11 11 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 25 25 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 15 15 7 7 14 14 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 19 20 3 19 20 3 19 20 13 25 26 13 25 26 13 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 19 20 1 19 20 8 21 22 8 21 22 9 23 24 9 23 24 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 14 15 14 15 14 15 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 16 39 16 39 17 40 17 40 18 41 18 41 18 42 18 42 2 17 2 17 2 16 2 -155.2728 77.7511 -35.9778 86.3882 -40.5879 -154.3168 -38.2269 -165.2029 81.0681 -57.2478 179.8468 65.8815 63.7488 -59.1566 -173.1219 -175.8593 61.2353 -52.73 60.7025 -179.4848 -59.4537 -57.0177 62.795 -177.1739 -175.2488 -55.4361 64.595 177.3413 -62.1812 56.7084 -66.1419 54.3356 173.2252 52.2051 172.6825 -68.4278 -64.447 60.6245 177.2422 167.1059 -67.8226 48.7951 -164.5246 74.7381 -42.176 -35.0242 -155.7615 87.3244 -162.4722 74.6329 -42.083 68.5155 -54.3794 -171.0952 -29.4328 -152.1279 90.9797 90.3497 -32.3454 -149.2378 -152.7605 84.5444 -32.348 -31.3683 -152.9755 89.8228 92.159 -29.4482 -146.6499 -150.7232 87.6696 -29.5321 92.0823 -87.0475 -147.094 33.7762 -29.0564 151.8138 63.8397 -174.0075 -56.1997 -174.5436 -52.3907 65.4171 -57.2372 64.9157 -177.2765 -31.2765 -153.6472 88.3294 89.4741 -32.8966 -150.9199 -152.71 84.9193 -33.1041 -178.9162 1.7034 0.2408 -179.1396 178.9587 -1.6268 -0.1981 179.2163 -0.0601 -179.6893 179.323 -0.3062 -0.0232 179.6185 -179.4397 0.202 -179.7961 -0.1767 -0.1606 179.4587 179.8368 0.2175 0.1892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.25110319999987 AuxInfo=1/0/N:11,12,10,8,9,14,15,16,17,5,6,7,4,13,18,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42SiFNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s5;s6;s8s9;s1;s1;s7;s13;s13;s14;s15;s2s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.651054 0.000000 2.730330 7.791352 0.000000 1.880053 6.625825 1.459487 0.000000 3.079950 7.785617 1.471294 2.416729 0.000000 4.077508 8.315805 1.461413 2.419537 2.431544 0.000000 1.880397 5.620527 4.330456 3.057154 4.786967 5.470691 0.000000 4.597966 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10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 41 H 1S 2S 42 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|41 H 1S|2S|42 H 1S|2S 0.74954 1.22055 0.89650 1.08392 0.80064 0.27600 1.97468 1.97608 1.97580 0.01028 0.00960 0.00984 0.43806 0.45126 0.44649 0.12203 0.12122 0.12183 1.13092 0.86137 1.02343 0.90570 1.27855 1.25764 1.41115 0.41954 0.40166 0.48489 1.15934 0.83087 0.82753 0.75093 0.99187 1.12270 0.91845 0.12024 0.28838 0.03826 1.17418 0.81419 0.70794 0.79782 0.81546 0.96359 0.93059 0.07696 0.26027 0.25318 1.17426 0.81414 0.73286 0.59538 0.91995 0.94020 0.80143 0.09935 0.16668 0.04197 1.17430 0.81417 0.73435 0.61045 0.88142 0.85738 0.91126 0.07351 0.16315 0.18281 1.17412 0.81420 0.69500 0.87117 0.94082 0.88650 0.92075 0.19997 0.18386 0.29751 1.17423 0.81419 0.72133 0.62817 0.86757 0.91015 0.90513 0.06607 0.20327 0.18184 1.17426 0.81420 0.72614 0.59845 0.87075 0.92252 0.88206 0.09951 0.18345 0.12233 1.17424 0.81425 0.72538 0.60124 0.89161 0.92355 0.86404 0.14847 0.21717 0.06886 1.17413 0.81425 0.70611 0.83481 0.91132 0.91302 0.95062 0.24604 0.24576 0.29009 1.17411 0.81437 0.70569 0.81732 0.93007 0.93475 0.91446 0.24839 0.25165 0.22711 1.17435 0.81392 0.75526 0.35861 0.83314 0.87836 0.89680 0.03716 -0.11447 -0.18636 1.17433 0.81402 0.75190 0.52315 0.85207 0.88115 0.91022 0.16781 0.09358 0.20478 1.17433 0.81402 0.75219 0.52167 0.84646 0.89398 0.90244 0.12546 0.20615 0.13706 1.17432 0.81411 0.75004 0.52733 0.85061 0.90605 0.89113 0.15040 0.20077 0.13041 1.17432 0.81411 0.75028 0.52610 0.86321 0.87798 0.90622 0.19539 0.09669 0.18680 1.17440 0.81403 0.77943 0.26676 0.79462 0.79975 0.94344 0.10207 0.04287 -0.01992 0.51557 0.25490 0.51526 0.25239 0.52783 0.26019 0.52382 0.28251 0.52242 0.29331 0.52111 0.25785 0.51057 0.24345 0.51076 0.24483 0.51928 0.26226 0.52087 0.27828 0.51960 0.28661 0.51949 0.26744 0.52032 0.26531 0.51894 0.27056 0.50880 0.24634 0.51075 0.25113 0.51064 0.24260 0.50746 0.26450 0.50758 0.25924 0.50572 0.23760 0.51990 0.23692 0.51987 0.23796 0.51571 0.23271 0.51565 0.23260 1.6571 -0.8638 -0.1173 1.8724 -128.7613 -117.4688 -111.5372 8.1438 0.8873 -3.7241 -9.5056 1.7870 7.7186 8.1438 0.8873 -3.7241 0.8771 44.1846 -12.2234 -12.9163 -1.1196 13.1725 -31.1770 17.1757 -1.4841 9.8255 -6986.7069 -1619.8030 -852.5406 139.0336 -21.6387 20.3551 -16.3720 -25.1726 10.0639 -1444.2193 -1192.7711 -406.3860 -55.7887 17.6428 -22.0542 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 0 241.25110319999987 AuxInfo=1/0/N:11,12,10,8,9,14,15,16,17,5,6,7,4,13,18,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42SiFNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s5;s6;s8s9;s1;s1;s7;s13;s13;s14;s15;s2s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.781381 0.000000 2.894562 7.988804 0.000000 1.939097 6.637315 1.480808 0.000000 3.341594 8.509958 1.489191 2.473473 0.000000 4.241758 8.373397 1.485421 2.483556 2.461255 0.000000 1.948817 5.751349 4.432192 3.125510 5.161888 5.511794 0.000000 4.840597 9.830424 2.515277 3.831448 1.552165 2.743940 6.659565 0.000000 5.318054 9.927574 2.493789 3.819876 3.030369 1.554201 6.736250 2.533591 0.000000 5.314186 10.584292 2.733608 4.214240 2.541360 2.560515 7.017249 1.543614 1.554676 0.000000 1.916289 6.803976 3.932136 3.199735 3.642089 5.315904 3.128021 5.107999 6.355344 6.028327 0.000000 1.912211 8.587695 3.412733 3.159689 3.823388 4.750177 3.120923 5.007004 5.345419 5.093873 3.160307 0.000000 2.924907 4.235792 4.999659 3.532305 5.696785 5.880512 1.515680 7.205422 7.290320 7.717928 3.615278 4.498967 0.000000 3.761596 3.707444 5.101580 3.655822 6.013698 5.639977 2.558153 7.412114 7.115215 7.810536 4.691380 5.317492 1.422225 0.000000 3.711356 3.707717 5.939598 4.514554 6.360495 6.894000 2.558690 7.890953 8.323198 8.612834 3.672914 5.346982 1.422501 2.436578 0.000000 4.974532 2.424936 6.084964 4.686693 6.897008 6.455656 3.863561 8.240589 7.985387 8.747777 5.589556 6.650560 2.474740 1.412602 2.827897 0.000000 4.936550 2.425063 6.810688 5.390835 7.205194 7.587460 3.863880 8.678984 9.089831 9.479032 4.757884 6.674642 2.474771 2.827577 1.412690 2.462687 0.000000 5.431353 1.413300 6.845331 5.432798 7.420948 7.365247 4.338053 8.814530 8.910162 9.513395 5.586270 7.204038 2.822495 2.417653 2.417916 1.404595 1.404639 0.000000 2.533623 5.851637 2.173156 1.123461 2.782490 2.853521 3.463696 4.111779 4.328778 4.762156 3.248198 4.100144 3.397578 3.385495 4.164363 4.135904 4.801471 4.760642 0.000000 2.488079 6.526998 2.106261 1.109463 3.413346 2.632248 3.055852 4.601711 3.970663 4.683833 4.064974 3.497140 3.428385 3.238133 4.642979 4.338581 5.478779 5.320716 1.784031 0.000000 2.998285 8.832719 2.114959 2.830360 1.108750 3.368111 4.938061 2.190968 3.798590 3.044651 3.112211 3.151638 5.678987 6.237111 6.270670 7.229258 7.259111 7.663844 3.307234 3.802569 0.000000 3.502133 7.842563 2.162734 2.631249 1.121387 2.970766 5.200244 2.195928 3.805068 3.463137 3.375942 4.435407 5.465989 5.774405 5.935932 6.479181 6.625752 6.851095 2.472375 3.663421 1.790785 0.000000 4.745177 8.046014 2.163590 2.894964 2.702007 1.121177 5.972702 2.876598 2.210193 3.094067 5.535315 5.556247 6.089583 5.754598 6.964179 6.352471 7.477419 7.176130 2.821763 3.162704 3.768259 2.811130 0.000000 4.383628 8.063771 2.111591 2.592588 3.400197 1.105280 5.300677 3.832838 2.193743 3.464698 5.728779 4.918612 5.615201 5.175059 6.763394 5.996076 7.424591 7.059910 3.010538 2.257371 4.198132 3.857025 1.782969 0.000000 2.504782 6.234466 5.271592 4.067046 5.842601 6.461115 1.107744 7.344749 7.602313 7.734194 3.264979 3.276367 2.169691 3.412921 2.725943 4.602519 4.113329 4.846042 4.424351 4.098594 5.435741 5.891417 6.954491 6.312772 0.000000 2.507613 6.234085 4.525262 3.319958 5.502855 5.444504 1.107478 6.905572 6.590501 7.024717 4.060886 3.205677 2.170162 2.706210 3.429125 4.099924 4.614229 4.845773 3.851461 2.903678 5.344886 5.707008 6.034220 5.050537 1.777083 0.000000 5.318202 10.525929 3.412692 4.636830 2.184659 3.834672 7.226009 1.105920 3.507484 2.200520 5.290366 5.318745 7.839645 8.195678 8.409780 9.038507 9.235817 9.503196 4.912216 5.496489 2.366290 2.692446 3.955471 4.912216 7.789748 7.555627 0.000000 5.488281 9.733225 3.033799 4.230273 2.195400 2.853749 7.209855 1.107704 2.735062 2.173546 5.663942 5.921241 7.553790 7.617261 8.187214 8.284339 8.817417 8.839750 4.255918 4.961363 3.059694 2.378570 2.566405 3.942362 7.972850 7.482483 1.775201 0.000000 6.275331 10.334709 3.396013 4.639038 3.788999 2.181304 7.643904 3.036092 1.107866 2.200508 7.220930 6.431319 8.059852 7.756131 9.063105 8.490502 9.711705 9.424730 4.959827 4.753641 4.670607 4.378228 2.364001 2.708844 8.557362 7.505095 3.968048 2.850022 0.000000 5.558209 10.359440 2.998093 4.192752 3.796187 2.192591 6.826479 3.444433 1.105591 2.187696 6.834392 5.317138 7.505830 7.301422 8.654264 8.264125 9.493208 9.289581 4.880352 4.112465 4.386781 4.677187 3.065292 2.368563 7.668176 6.511355 4.325553 3.800975 1.782119 0.000000 6.399918 11.592021 3.828087 5.308171 3.508840 3.479340 8.119869 2.195056 2.200149 1.106347 7.026067 6.086880 8.819199 8.888413 9.697687 9.792277 10.540572 10.557836 5.804376 5.756489 3.965120 4.334741 3.865571 4.339855 8.821261 8.114843 2.508121 2.554346 2.398841 2.702370 0.000000 4.973975 10.797484 2.814210 4.211919 2.735553 3.042907 6.679308 2.171077 2.189974 1.105825 5.797022 4.386661 7.572035 7.795170 8.503393 8.863365 9.499247 9.633342 4.963345 4.649433 2.858730 3.815777 3.817450 3.791776 7.293651 6.634623 2.561931 3.082614 3.065697 2.370797 1.781757 0.000000 2.529019 5.895652 4.343212 3.423386 4.084227 5.573757 3.300979 5.550342 6.771091 6.583751 1.105389 4.114118 3.293986 4.294327 3.064236 4.956977 3.927737 4.772740 3.107724 4.247144 3.801781 3.539646 5.599402 5.940516 3.534263 4.324872 5.805178 5.916623 7.535377 7.333525 7.581409 6.506706 0.000000 2.528950 7.243771 4.882344 4.153390 4.588222 6.311341 3.350718 5.998450 7.278977 6.865045 1.106310 3.340893 3.967496 5.229696 3.834368 6.146376 4.999846 6.018063 4.291698 4.916757 3.891460 4.406091 6.602143 6.688662 3.106872 4.310165 6.064373 6.632475 8.193008 7.682610 7.839518 6.509243 1.789605 0.000000 2.538311 7.597212 3.750798 3.424389 3.060859 5.123543 4.104561 4.378685 5.990080 5.441736 1.104379 3.427670 4.616977 5.568737 4.699899 6.426723 5.682575 6.447062 3.478731 4.441085 2.426960 2.776994 5.294201 5.732296 4.295152 4.941769 4.398677 4.950240 6.817639 6.569501 6.359037 5.257168 1.786447 1.786386 0.000000 2.532394 8.956658 4.466260 4.126012 4.705170 5.839010 3.380773 5.880679 6.407713 6.038925 3.323557 1.105816 4.813812 5.827993 5.476114 7.150231 6.863503 7.562563 4.966110 4.477464 3.886620 5.231941 6.611227 6.017525 3.158555 3.566973 6.048063 6.822732 7.496684 6.370794 6.985225 5.271553 4.328931 3.126925 3.664561 0.000000 2.524677 8.818787 3.623508 3.386846 4.371686 4.741597 3.269407 5.444054 5.266453 5.241688 4.112288 1.105312 4.688397 5.310985 5.738297 6.700758 7.047999 7.427128 4.434564 3.379262 3.883294 5.082832 5.668509 4.696782 3.519310 2.966626 5.883999 6.340070 6.355487 5.023732 6.219098 4.489677 4.967025 4.327601 4.451037 1.792092 0.000000 2.524054 9.293443 3.115236 3.340552 3.253000 4.439047 4.089899 4.219382 4.778522 4.270913 3.447984 1.104500 5.361423 6.106933 6.165441 7.390220 7.439488 7.946045 4.288339 3.846013 2.464612 4.030938 5.262791 4.809919 4.311883 4.206597 4.414817 5.221905 5.865902 4.804682 5.195624 3.487936 4.456369 3.734248 3.354441 1.792844 1.779871 0.000000 3.820152 4.588347 4.751591 3.418613 5.877219 5.124735 2.764259 7.180244 6.534140 7.371236 5.118519 5.137630 2.180954 1.096398 3.433449 2.167426 3.923896 3.409824 3.371760 2.700561 6.168141 5.807676 5.359123 4.494666 3.735215 2.498371 8.042975 7.409186 7.169055 6.595616 8.432146 7.338360 4.901875 5.717896 5.914473 5.770676 4.928924 5.895544 0.000000 3.730124 4.589135 6.249710 4.917783 6.494156 7.366854 2.764302 8.037281 8.713524 8.820697 3.316467 5.190703 2.180715 3.433074 1.096310 3.924146 2.168111 3.410390 4.673539 5.198427 6.226988 6.089631 7.492192 7.348249 2.535509 3.761103 8.426331 8.422180 9.516672 9.053644 9.894065 8.626087 2.807022 3.183366 4.365654 5.118280 5.718482 6.001822 4.344328 0.000000 5.783687 2.648974 6.499644 5.201945 7.406733 6.631526 4.751362 8.641956 8.140761 9.059972 6.521086 7.403784 3.472362 2.194645 3.921759 1.094050 3.445680 2.170272 4.631934 4.717376 7.862012 7.005801 6.460546 6.060098 5.558554 4.816570 9.515473 8.592306 8.535053 8.391052 10.064592 9.254458 5.900269 7.148917 7.292239 7.989219 7.354642 8.099930 2.518628 5.017935 0.000000 5.726220 2.649273 7.663069 6.289165 7.906598 8.482876 4.751782 9.367266 9.973624 10.273754 5.232401 7.441885 3.472380 3.921453 2.194553 3.445728 1.094065 2.170389 5.650534 6.477618 7.910519 7.243408 8.314428 8.394973 4.836442 5.575631 9.843635 9.480594 10.582119 10.432273 11.317446 10.305491 4.326470 5.349089 6.108801 7.533572 7.905367 8.179034 5.017688 2.519422 4.335067 0.000000 0.6368381 0.1668161 0.1499576 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 63284 LenC2= 11392 LenP2D= 35509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.86D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1028.43329194397 -1028.61388446939 -0.180592525423 -1028.88527486443 -0.271390395041 -1028.89318175258 -0.007906888151 -1028.91000107425 -0.016819321666 -1028.91085156631 -0.000850492058 -1028.91089206288 -0.000040496575 -1028.91089794577 -0.000005882885 -1028.91074602016 0.000151925609 -1028.91074692399 -0.000000903838 -1028.91074688622 0.000000037777 -1028.91074704674 -0.000000160519 -1028.91074705485 -0.000000008110 -1028.91074705555 -0.000000000705 -1028.91074705563 -0.000000000075 -1028.91074705561 0.000000000012 -1028.91074706 16 1.025470886672e+03 -5.360787615444e+03 1.832310717767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.51950750e-01 -3.39832660e-01 -4.61388131e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 14 9 7 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 1 1 0.003318671 -0.002557112 0.003433710 -0.034769804 0.038216556 0.010704069 0.005522141 0.001342076 -0.007928728 0.001337495 -0.007391065 -0.002197502 0.028016316 0.001123173 0.006778337 0.012204749 -0.000494071 -0.002505292 -0.014354535 -0.004273064 -0.005968274 0.002122736 0.012429009 -0.003773893 0.005951050 0.004912764 -0.007087312 0.004324194 -0.005538498 0.002670452 -0.016079108 -0.012904091 0.011757350 0.001457427 -0.002577076 -0.001134026 0.028602392 -0.031977804 -0.008525356 -0.005342890 0.014839885 -0.006510963 -0.010717213 0.004422373 0.012552411 -0.003192004 0.014013450 -0.010556325 -0.010016753 0.001545659 0.014781127 0.030426028 -0.033296498 -0.009178969 -0.011108063 0.011525074 0.001825165 0.001403894 0.000894239 -0.008026783 -0.010081314 -0.008279034 0.003396926 -0.012670407 -0.000135409 0.002986828 -0.005721208 0.013537381 0.002545240 -0.004666900 -0.002948833 -0.004367839 -0.000040838 -0.006609438 0.003664669 0.002549676 -0.001257296 -0.006947431 -0.000952484 -0.001616607 0.006198607 0.000257326 0.007499032 0.001129689 0.001871663 0.007097051 -0.002669901 0.000954146 -0.003435543 -0.004751758 0.005600562 0.002871624 0.002993282 0.001285748 -0.006319398 0.001171895 0.001270013 0.005621918 0.002454647 -0.008068619 -0.005279559 0.003663166 0.006045902 0.001591034 0.001404359 -0.002348248 -0.007267884 0.002541123 0.001476184 -0.001971674 -0.007321418 0.006356466 0.001341350 0.001075813 0.003314800 -0.001108089 -0.004717404 0.001472451 -0.004847599 0.002526650 -0.002461647 0.005775376 -0.003151021 -0.004549995 0.001486620 0.005064680 0.038216556 0.009861839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.94026395204 -1028.94030519892 -0.000041246881 -1028.94074201727 -0.000436818353 -1028.94074327975 -0.000001262474 -1028.94074333497 -0.000000055227 -1028.94074367264 -0.000000337667 -1028.94074370069 -0.000000028050 -1028.94074370173 -0.000000001040 -1028.94074370198 -0.000000000252 -1028.94074370200 -0.000000000019 -1028.94074370 10 1.024039730905e+03 -5.286353700978e+03 1.795912286584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 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 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 -65.436171 -24.265524 -13.982765 -9.983200 -9.923079 -9.915203 -9.915182 -9.913814 -9.912788 -9.912495 -9.911182 -9.900108 -9.890645 -9.888823 -9.885971 -9.885890 -9.870744 -9.868858 -5.057127 -3.467909 -3.467355 -3.467136 -1.092504 -0.831238 -0.787402 -0.711294 -0.703156 -0.686516 -0.671394 -0.639921 -0.611153 -0.608645 -0.607552 -0.563752 -0.559436 -0.545140 -0.530997 -0.477025 -0.468031 -0.438332 -0.434935 -0.430468 -0.424673 -0.415257 -0.394648 -0.390479 -0.386370 -0.382628 -0.374896 -0.365728 -0.362976 -0.354092 -0.352976 -0.344699 -0.343813 -0.340607 -0.333194 -0.332161 -0.323208 -0.318229 -0.314718 -0.309042 -0.297020 -0.284013 -0.273130 -0.269934 -0.265357 -0.261643 -0.249580 -0.235029 -0.203792 -0.151241 -0.047174 -0.034265 0.044630 0.047593 0.066895 0.068438 0.073026 0.085314 0.089485 0.095456 0.104723 0.110376 0.111607 0.117940 0.122780 0.124135 0.131098 0.135844 0.139241 0.146298 0.150065 0.153077 0.156578 0.156959 0.158485 0.163850 0.172993 0.177379 0.181929 0.185200 0.191062 0.195266 0.200914 0.208171 0.214234 0.220429 0.226062 0.234340 0.236893 0.246918 0.250511 0.259243 0.263367 0.272279 0.279653 0.283632 0.290165 0.292052 0.293654 0.298378 0.301892 0.302956 0.319099 0.324025 0.331564 0.336981 0.341163 0.348396 0.356426 0.357831 0.369140 0.374296 0.378487 0.386127 0.390895 0.400983 0.406158 0.411770 0.416730 0.418535 0.430136 0.432512 0.440242 0.458537 0.465731 0.471570 0.478655 0.497291 0.508753 0.512068 0.521316 0.521564 0.541247 0.554073 0.563072 0.580015 0.585901 0.615071 0.628308 0.638268 0.654570 0.663273 0.700360 0.715161 0.744363 0.774711 0.790642 0.811623 0.843066 0.880270 0.890216 0.897853 0.904236 0.909409 0.919018 0.920423 0.933486 0.966163 0.969712 0.979968 0.986249 0.997142 1.003447 1.020871 1.027585 1.033468 1.067199 1.074720 1.085875 1.097909 1.105211 1.113975 1.118482 1.128548 1.137987 1.163399 1.168959 1.183801 1.194342 1.198819 1.208098 1.229426 1.239756 1.267914 1.273918 1.339866 1.359835 1.391269 1.442793 1.468706 1.624986 1.934667 5.026802 5.063121 5.129584 5.654714 22.298797 22.492374 22.503781 22.562778 22.588854 22.600451 22.605027 22.616540 22.622097 22.632657 22.663917 22.672677 22.680157 22.690970 22.769564 31.559784 52.997823 143.019118 92.155205 37.168070 22.049465 15.957764 15.956300 15.954008 15.955306 15.958738 15.955083 15.955175 15.958760 15.957404 15.957798 15.955952 15.958939 15.957765 15.955952 15.956008 13.056551 12.092265 12.093315 12.093585 3.674494 1.697441 1.539346 1.406780 1.632091 1.612028 1.426172 1.401677 1.413865 1.539941 1.404039 1.461360 1.387359 1.444765 1.618021 1.899905 1.349526 1.176627 1.383163 1.058636 1.430842 1.240912 1.312280 1.362018 1.175003 2.058442 1.032263 1.057788 1.040113 1.199437 1.240277 1.157473 1.025471 1.234611 1.225254 1.377992 1.646353 1.433364 1.516333 1.150206 2.100861 1.329651 1.240779 1.381962 1.323600 1.316477 1.445272 1.137583 1.574078 1.666527 1.372505 1.654984 1.284023 1.965145 1.444193 1.317113 1.323108 1.462295 1.283455 1.244171 1.359308 1.214114 1.188297 1.136437 1.194000 1.098093 1.289089 1.127390 1.227386 1.208835 1.259188 1.215322 1.215447 1.195270 1.195084 1.282772 1.269908 1.347554 1.191932 1.149637 1.211742 1.433733 1.453061 1.287418 1.464045 1.249423 1.141935 1.419901 1.113199 1.457542 1.354702 1.391739 1.449090 1.473276 1.520921 1.368138 1.602330 1.391551 1.322510 1.362178 1.362864 1.351934 1.464223 1.870804 1.419032 1.313662 1.789342 1.918441 1.708608 1.719775 1.817493 1.627853 1.630436 1.998773 1.862211 2.100422 1.756361 1.779855 2.084880 1.679579 1.733549 2.369669 2.264748 1.929152 2.059192 2.406842 2.159238 2.036741 2.112713 2.068707 2.435238 1.927796 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 41 H 1S 2S 42 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|41 H 1S|2S|42 H 1S|2S 0.74955 1.22054 0.89673 1.08418 0.80204 0.32260 1.97355 1.97479 1.97468 0.01080 0.01029 0.01044 0.42983 0.43916 0.43572 0.13842 0.12737 0.13005 1.13098 0.86134 1.02505 0.91686 1.25197 1.25393 1.41076 0.43111 0.42915 0.50176 1.15939 0.83089 0.82760 0.75657 0.95322 1.09621 0.95795 0.11141 0.27681 0.10398 1.17429 0.81423 0.70534 0.81960 0.78872 0.94443 0.92454 0.06158 0.27181 0.24116 1.17436 0.81421 0.73176 0.62369 0.88962 0.92879 0.79996 0.09368 0.20015 0.08402 1.17437 0.81420 0.73281 0.62538 0.88348 0.83384 0.89977 0.08717 0.14691 0.18507 1.17419 0.81426 0.69409 0.86628 0.90941 0.88378 0.91949 0.19913 0.19999 0.28814 1.17429 0.81422 0.72177 0.63702 0.85685 0.90956 0.89235 0.09108 0.19597 0.14528 1.17432 0.81423 0.72577 0.61337 0.85093 0.90557 0.89198 0.07543 0.16964 0.16338 1.17430 0.81426 0.72461 0.61970 0.89373 0.90987 0.84847 0.17198 0.18696 0.06458 1.17417 0.81442 0.70190 0.83985 0.91020 0.90498 0.93476 0.23909 0.22751 0.28748 1.17417 0.81441 0.70363 0.83235 0.92250 0.91778 0.90884 0.25231 0.24782 0.23368 1.17442 0.81399 0.75423 0.39808 0.83976 0.86654 0.86332 -0.01370 -0.10499 -0.11570 1.17439 0.81406 0.75178 0.54767 0.85952 0.86711 0.88349 0.17816 0.08869 0.20269 1.17439 0.81406 0.75189 0.54558 0.84994 0.88558 0.87478 0.09841 0.20343 0.16255 1.17435 0.81414 0.75049 0.53769 0.85477 0.90054 0.87441 0.12837 0.19115 0.14592 1.17435 0.81414 0.75031 0.53912 0.87723 0.86822 0.88434 0.18733 0.09804 0.17745 1.17453 0.81401 0.77952 0.33176 0.77195 0.78723 0.92602 0.07691 0.03592 -0.00677 0.50429 0.28785 0.51070 0.26582 0.52007 0.27184 0.51241 0.29992 0.51301 0.30127 0.51783 0.27146 0.50592 0.25269 0.50661 0.25346 0.51475 0.27256 0.51531 0.28245 0.51455 0.29319 0.51583 0.27660 0.51537 0.28498 0.51382 0.27102 0.50345 0.24332 0.50319 0.26765 0.50489 0.24602 0.50320 0.27088 0.50297 0.26192 0.50271 0.24807 0.51595 0.25373 0.51563 0.24868 0.51022 0.23785 0.51023 0.23760 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 Si F N 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 H H 1.269269 -0.212903 -0.074052 -0.745691 -0.340231 -0.382999 -0.948757 -0.438387 -0.384616 -0.408443 -1.034352 -1.007491 0.524063 -0.367561 -0.360615 -0.371822 -0.370533 0.308914 0.207854 0.223483 0.208084 0.187671 0.185718 0.210709 0.241389 0.239923 0.212686 0.202236 0.192262 0.207568 0.199650 0.215153 0.253231 0.229165 0.249092 0.225917 0.235111 0.249223 0.230312 0.235682 0.251922 0.252167 0.00000 9.14017090e-01 -4.64262228e-01 4.56159200e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3232 -1.1800 0.1159 2.6083 -130.9994 -117.2197 -112.7887 9.6408 -0.3805 -3.8710 -10.6634 3.1162 7.5472 9.6408 -0.3805 -3.8710 34.1369 41.1346 -10.2445 -6.8460 -10.4482 26.0625 -26.8644 20.7987 -0.0232 10.1597 -7701.0911 -1604.8119 -874.2533 176.3871 -154.7422 -16.1830 96.1511 -99.8718 116.1089 -1568.4151 -1304.5168 -405.3646 -12.2367 -21.0483 -44.1050 0 -1028.9407437 7.823E-9 7.114E-6 -7.9280078,2.3168467,5.6111611,7.1676655,-0.2829277,-2.8779771 C01 [X(C15H24F1N1Si1)] 0.9140171 -0.4642622 0.0456159 @ 0.000022338 0.000029144 0.000014789 -0.000002775 0.000004905 0.000003928 0.000018584 0.000000660 0.000016177 -0.000024664 -0.000007824 -0.000006228 -0.000017661 -0.000008755 -0.000027989 -0.000009843 -0.000001054 0.000006552 -0.000005842 -0.000013661 -0.000009992 0.000018005 0.000010857 -0.000005036 0.000010345 -0.000003200 -0.000000862 -0.000004847 0.000001398 -0.000001941 0.000004599 -0.000000699 -0.000002846 0.000003998 0.000008530 0.000004740 0.000005743 -0.000000296 -0.000001788 -0.000003019 0.000004491 0.000005299 0.000002763 0.000001741 -0.000001488 0.000000927 -0.000001175 0.000001451 0.000000692 0.000000595 0.000005323 0.000000819 -0.000013310 -0.000001474 0.000000383 -0.000000216 -0.000002899 0.000001960 -0.000001132 0.000001335 -0.000005921 0.000003329 0.000000939 -0.000003421 0.000005483 0.000004171 -0.000003789 -0.000000449 0.000001344 -0.000003346 -0.000000724 0.000002612 -0.000001057 0.000002529 0.000007731 -0.000000979 -0.000005789 0.000002576 0.000001903 -0.000000745 -0.000005132 -0.000001084 -0.000000937 0.000000207 0.000001056 -0.000001492 -0.000002366 0.000000922 -0.000001586 -0.000001295 0.000001187 0.000003781 -0.000002496 0.000001009 0.000003778 -0.000004473 0.000000033 -0.000000107 0.000001489 0.000001318 -0.000002528 -0.000003999 -0.000002104 0.000001783 0.000002764 -0.000004002 -0.000000538 0.000003451 -0.000004105 0.000003558 -0.000002796 0.000003523 -0.000013486 -0.000006197 -0.000002017 -0.000002123 -0.000000531 -0.000001350 -0.000001732 0.000002205 -0.000001004 -0.000001880 0.000001020 0.000000723 -0.000001124 0.000001725 241.25110319999987 AuxInfo=1/0/N:11,12,10,8,9,14,15,16,17,5,6,7,4,13,18,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42SiFNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s5;s6;s8s9;s1;s1;s7;s13;s13;s14;s15;s2s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000178568 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24FNSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.25110319999987 0 1 AuxInfo=1/0/N:11,12,10,8,9,14,15,16,17,5,6,7,4,13,18,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42SiFNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s5;s6;s8s9;s1;s1;s7;s13;s13;s14;s15;s2s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31885.inp" -scrdir="/scratch/" chk=000178568-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 000178568 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 28 19 14 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 1 1 27.9769284 18.9984033 14.0030740 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 1.0078250 1.0078250 0 1 2 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 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 (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| 0.000444 0.000097 0.079049 0.026577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.060701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1437.4609817211 236 540 236 72 72 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 42 42 42 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 0 241.25110319999987 AuxInfo=1/0/N:11,12,10,8,9,14,15,16,17,5,6,7,4,13,18,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42SiFNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s5;s6;s8s9;s1;s1;s7;s13;s13;s14;s15;s2s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.781382 0.000000 2.894561 7.988805 0.000000 1.939096 6.637315 1.480808 0.000000 3.341593 8.509957 1.489191 2.473473 0.000000 4.241757 8.373397 1.485420 2.483556 2.461254 0.000000 1.948817 5.751350 4.432192 3.125510 5.161888 5.511794 0.000000 4.840596 9.830424 2.515277 3.831448 1.552165 2.743940 6.659564 0.000000 5.318054 9.927575 2.493789 3.819877 3.030369 1.554200 6.736250 2.533591 0.000000 5.314185 10.584292 2.733608 4.214240 2.541359 2.560515 7.017249 1.543613 1.554676 0.000000 1.916288 6.803976 3.932136 3.199735 3.642089 5.315903 3.128021 5.107998 6.355344 6.028327 0.000000 1.912210 8.587695 3.412732 3.159689 3.823387 4.750177 3.120923 5.007003 5.345419 5.093873 3.160307 0.000000 2.924907 4.235792 4.999659 3.532304 5.696784 5.880512 1.515681 7.205421 7.290319 7.717927 3.615277 4.498967 0.000000 3.761596 3.707445 5.101581 3.655822 6.013699 5.639977 2.558153 7.412114 7.115215 7.810536 4.691380 5.317492 1.422225 0.000000 3.711357 3.707717 5.939598 4.514554 6.360495 6.894000 2.558691 7.890953 8.323199 8.612834 3.672914 5.346982 1.422501 2.436578 0.000000 4.974532 2.424936 6.084965 4.686693 6.897009 6.455657 3.863561 8.240589 7.985387 8.747778 5.589556 6.650560 2.474740 1.412602 2.827897 0.000000 4.936550 2.425063 6.810688 5.390834 7.205193 7.587460 3.863880 8.678983 9.089831 9.479032 4.757883 6.674642 2.474771 2.827577 1.412690 2.462687 0.000000 5.431353 1.413300 6.845331 5.432797 7.420948 7.365248 4.338054 8.814529 8.910162 9.513395 5.586270 7.204037 2.822495 2.417653 2.417916 1.404594 1.404639 0.000000 2.533623 5.851637 2.173156 1.123460 2.782489 2.853521 3.463696 4.111778 4.328778 4.762155 3.248197 4.100143 3.397577 3.385495 4.164363 4.135905 4.801471 4.760642 0.000000 2.488079 6.526999 2.106261 1.109463 3.413346 2.632248 3.055852 4.601711 3.970663 4.683833 4.064974 3.497139 3.428385 3.238134 4.642979 4.338582 5.478779 5.320717 1.784031 0.000000 2.998284 8.832718 2.114960 2.830360 1.108750 3.368111 4.938061 2.190967 3.798590 3.044651 3.112210 3.151638 5.678987 6.237112 6.270670 7.229258 7.259110 7.663844 3.307234 3.802569 0.000000 3.502133 7.842563 2.162734 2.631250 1.121387 2.970766 5.200244 2.195927 3.805068 3.463136 3.375942 4.435407 5.465989 5.774405 5.935933 6.479182 6.625752 6.851096 2.472375 3.663422 1.790785 0.000000 4.745176 8.046014 2.163590 2.894964 2.702006 1.121177 5.972702 2.876597 2.210193 3.094067 5.535314 5.556247 6.089583 5.754599 6.964179 6.352471 7.477419 7.176130 2.821763 3.162704 3.768259 2.811130 0.000000 4.383628 8.063771 2.111591 2.592588 3.400197 1.105280 5.300677 3.832838 2.193743 3.464698 5.728779 4.918612 5.615201 5.175060 6.763395 5.996077 7.424591 7.059910 3.010538 2.257371 4.198132 3.857025 1.782969 0.000000 2.504782 6.234467 5.271592 4.067046 5.842601 6.461115 1.107745 7.344749 7.602313 7.734194 3.264978 3.276367 2.169692 3.412922 2.725944 4.602520 4.113329 4.846043 4.424351 4.098594 5.435741 5.891417 6.954491 6.312773 0.000000 2.507614 6.234085 4.525263 3.319958 5.502855 5.444505 1.107478 6.905572 6.590502 7.024718 4.060885 3.205677 2.170162 2.706210 3.429125 4.099924 4.614228 4.845773 3.851461 2.903678 5.344886 5.707008 6.034220 5.050537 1.777083 0.000000 5.318202 10.525929 3.412692 4.636830 2.184660 3.834671 7.226010 1.105920 3.507484 2.200519 5.290366 5.318746 7.839645 8.195679 8.409781 9.038507 9.235817 9.503196 4.912216 5.496489 2.366290 2.692446 3.955471 4.912216 7.789748 7.555627 0.000000 5.488280 9.733225 3.033799 4.230274 2.195400 2.853749 7.209855 1.107704 2.735062 2.173546 5.663941 5.921241 7.553789 7.617261 8.187214 8.284339 8.817416 8.839750 4.255918 4.961363 3.059693 2.378569 2.566405 3.942363 7.972850 7.482483 1.775201 0.000000 6.275331 10.334710 3.396014 4.639038 3.788999 2.181305 7.643904 3.036092 1.107867 2.200508 7.220930 6.431319 8.059852 7.756132 9.063106 8.490503 9.711705 9.424730 4.959827 4.753641 4.670607 4.378228 2.364001 2.708844 8.557363 7.505096 3.968048 2.850022 0.000000 5.558208 10.359440 2.998092 4.192752 3.796186 2.192590 6.826479 3.444433 1.105590 2.187696 6.834391 5.317138 7.505829 7.301422 8.654264 8.264125 9.493207 9.289580 4.880351 4.112464 4.386780 4.677187 3.065291 2.368563 7.668176 6.511355 4.325553 3.800975 1.782119 0.000000 6.399918 11.592021 3.828087 5.308172 3.508841 3.479340 8.119869 2.195057 2.200149 1.106348 7.026067 6.086881 8.819199 8.888413 9.697687 9.792278 10.540572 10.557836 5.804376 5.756489 3.965121 4.334741 3.865570 4.339855 8.821262 8.114844 2.508122 2.554347 2.398840 2.702369 0.000000 4.973975 10.797485 2.814210 4.211919 2.735553 3.042907 6.679308 2.171076 2.189974 1.105826 5.797023 4.386662 7.572035 7.795171 8.503394 8.863366 9.499247 9.633342 4.963346 4.649433 2.858731 3.815777 3.817450 3.791776 7.293652 6.634624 2.561931 3.082614 3.065697 2.370797 1.781757 0.000000 2.529019 5.895653 4.343212 3.423386 4.084227 5.573757 3.300979 5.550341 6.771091 6.583750 1.105388 4.114117 3.293986 4.294328 3.064237 4.956978 3.927738 4.772741 3.107724 4.247144 3.801780 3.539646 5.599402 5.940517 3.534262 4.324872 5.805178 5.916622 7.535377 7.333524 7.581410 6.506706 0.000000 2.528950 7.243771 4.882344 4.153390 4.588222 6.311341 3.350718 5.998450 7.278977 6.865045 1.106311 3.340893 3.967496 5.229696 3.834368 6.146376 4.999846 6.018063 4.291698 4.916757 3.891460 4.406091 6.602143 6.688663 3.106871 4.310165 6.064374 6.632475 8.193009 7.682610 7.839518 6.509244 1.789604 0.000000 2.538310 7.597212 3.750798 3.424388 3.060858 5.123543 4.104560 4.378685 5.990080 5.441736 1.104379 3.427670 4.616976 5.568737 4.699899 6.426723 5.682575 6.447061 3.478731 4.441085 2.426960 2.776994 5.294201 5.732296 4.295152 4.941768 4.398677 4.950240 6.817639 6.569500 6.359037 5.257169 1.786446 1.786386 0.000000 2.532395 8.956658 4.466260 4.126012 4.705171 5.839010 3.380773 5.880679 6.407713 6.038926 3.323557 1.105817 4.813812 5.827993 5.476114 7.150231 6.863503 7.562563 4.966110 4.477464 3.886620 5.231942 6.611227 6.017526 3.158554 3.566973 6.048064 6.822732 7.496684 6.370794 6.985226 5.271553 4.328931 3.126925 3.664560 0.000000 2.524677 8.818787 3.623508 3.386845 4.371685 4.741596 3.269407 5.444052 5.266452 5.241687 4.112288 1.105312 4.688397 5.310985 5.738297 6.700758 7.047999 7.427128 4.434563 3.379261 3.883294 5.082832 5.668509 4.696782 3.519311 2.966626 5.883999 6.340069 6.355487 5.023731 6.219098 4.489676 4.967024 4.327601 4.451036 1.792093 0.000000 2.524054 9.293443 3.115236 3.340552 3.253000 4.439047 4.089899 4.219381 4.778522 4.270913 3.447984 1.104500 5.361423 6.106933 6.165441 7.390221 7.439488 7.946046 4.288339 3.846013 2.464613 4.030939 5.262791 4.809920 4.311883 4.206597 4.414818 5.221905 5.865903 4.804682 5.195625 3.487937 4.456368 3.734248 3.354441 1.792844 1.779871 0.000000 3.820152 4.588347 4.751591 3.418613 5.877219 5.124735 2.764259 7.180244 6.534140 7.371236 5.118518 5.137629 2.180953 1.096398 3.433449 2.167425 3.923895 3.409824 3.371760 2.700562 6.168141 5.807677 5.359124 4.494667 3.735216 2.498371 8.042976 7.409186 7.169056 6.595616 8.432147 7.338361 4.901876 5.717896 5.914472 5.770676 4.928924 5.895545 0.000000 3.730124 4.589135 6.249710 4.917782 6.494155 7.366854 2.764301 8.037279 8.713523 8.820696 3.316466 5.190702 2.180715 3.433074 1.096310 3.924146 2.168111 3.410391 4.673539 5.198427 6.226987 6.089631 7.492191 7.348249 2.535509 3.761102 8.426331 8.422179 9.516672 9.053643 9.894065 8.626087 2.807022 3.183365 4.365653 5.118279 5.718481 6.001822 4.344328 0.000000 5.783687 2.648973 6.499644 5.201945 7.406733 6.631526 4.751362 8.641956 8.140761 9.059972 6.521085 7.403784 3.472361 2.194646 3.921759 1.094049 3.445679 2.170271 4.631934 4.717377 7.862012 7.005801 6.460546 6.060098 5.558555 4.816571 9.515473 8.592306 8.535053 8.391052 10.064593 9.254459 5.900269 7.148917 7.292238 7.989219 7.354642 8.099931 2.518628 5.017935 0.000000 5.726220 2.649274 7.663069 6.289164 7.906598 8.482876 4.751781 9.367265 9.973624 10.273754 5.232401 7.441884 3.472380 3.921452 2.194552 3.445728 1.094065 2.170389 5.650534 6.477618 7.910519 7.243408 8.314428 8.394973 4.836442 5.575631 9.843635 9.480594 10.582120 10.432273 11.317446 10.305492 4.326471 5.349089 6.108801 7.533571 7.905367 8.179034 5.017688 2.519422 4.335067 0.000000 C15H24FNSi 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 0 241.25110319999987 AuxInfo=1/0/N:11,12,10,8,9,14,15,16,17,5,6,7,4,13,18,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42SiFNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s5;s6;s8s9;s1;s1;s7;s13;s13;s14;s15;s2s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6368382 0.1668161 0.1499576 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= 63284 LenC2= 11392 LenP2D= 35509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.86D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1028.50280639955 -1028.66883601717 -0.166029617621 -1028.91906435486 -0.250228337693 -1028.92294608343 -0.003881728570 -1028.93970779118 -0.016761707752 -1028.94057410371 -0.000866312527 -1028.94060778061 -0.000033676896 -1028.94061361970 -0.000005839095 -1028.94067150636 -0.000057886653 -1028.94067212649 -0.000000620137 -1028.94067214382 -0.000000017330 -1028.94067224625 -0.000000102428 -1028.94067225088 -0.000000004630 -1028.94067225140 -0.000000000517 -1028.94067225150 -0.000000000101 -1028.94067225148 0.000000000022 -1028.94067225 16 1.024040221275e+03 -5.286354812379e+03 1.795912937131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730738. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.54D+02 8.12D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.81D+01 1.84D+00. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 3.17D-01 5.94D-02. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.16D-04 9.84D-04. 62 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.49D-08 1.88D-05. 4 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.70D-12 1.42D-07. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 6.60D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 571 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.651 -13.932 186.216 18.085 9.116 159.333 323.368 -38.673 339.982 52.223 22.624 291.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3478.400S 2017-09-13T15:06:34.000+02:00 -65.43617 -24.26551 -13.98275 -9.98318 -9.92305 -9.91518 -9.91516 -9.91382 -9.91276 -9.91247 -9.91118 -9.90010 -9.89065 -9.88883 -9.88597 -9.88590 -9.87076 -9.86886 -5.05713 -3.46791 -3.46735 -3.46713 -1.09249 -0.83123 -0.78737 -0.71130 -0.70315 -0.68651 -0.67139 -0.63992 -0.61116 -0.60864 -0.60755 -0.56374 -0.55944 -0.54514 -0.53098 -0.47700 -0.46803 -0.43833 -0.43493 -0.43047 -0.42466 -0.41525 -0.39464 -0.39047 -0.38637 -0.38262 -0.37490 -0.36573 -0.36298 -0.35410 -0.35298 -0.34470 -0.34382 -0.34061 -0.33319 -0.33215 -0.32320 -0.31823 -0.31471 -0.30904 -0.29701 -0.28401 -0.27313 -0.26993 -0.26536 -0.26165 -0.24958 -0.23502 -0.20378 -0.15124 -0.04717 -0.03425 0.04466 0.04762 0.06690 0.06843 0.07302 0.08531 0.08949 0.09546 0.10473 0.11036 0.11160 0.11794 0.12278 0.12413 0.13110 0.13584 0.13924 0.14630 0.15007 0.15308 0.15658 0.15696 0.15848 0.16385 0.17300 0.17738 0.18194 0.18521 0.19106 0.19527 0.20092 0.20818 0.21424 0.22043 0.22607 0.23435 0.23689 0.24692 0.25051 0.25925 0.26338 0.27227 0.27965 0.28365 0.29022 0.29207 0.29366 0.29838 0.30190 0.30297 0.31911 0.32404 0.33159 0.33699 0.34118 0.34840 0.35643 0.35784 0.36922 0.37432 0.37849 0.38615 0.39094 0.40103 0.40618 0.41184 0.41675 0.41855 0.43015 0.43254 0.44027 0.45854 0.46574 0.47158 0.47868 0.49730 0.50877 0.51209 0.52131 0.52162 0.54126 0.55409 0.56308 0.58003 0.58593 0.61509 0.62832 0.63826 0.65456 0.66338 0.70037 0.71518 0.74437 0.77472 0.79067 0.81165 0.84308 0.88028 0.89022 0.89787 0.90423 0.90941 0.91902 0.92043 0.93348 0.96617 0.96972 0.97997 0.98625 0.99715 1.00344 1.02089 1.02759 1.03347 1.06719 1.07472 1.08588 1.09793 1.10521 1.11398 1.11848 1.12856 1.13799 1.16340 1.16898 1.18382 1.19434 1.19882 1.20809 1.22943 1.23976 1.26792 1.27393 1.33986 1.35984 1.39127 1.44279 1.46871 1.62498 1.93468 5.02680 5.06312 5.12958 5.65471 22.29882 22.49237 22.50380 22.56280 22.58885 22.60046 22.60502 22.61654 22.62210 22.63266 22.66392 22.67268 22.68017 22.69097 22.76959 31.55980 52.99783 143.01912 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 Si F N 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 H H 1.269494 -0.212910 -0.074082 -0.745709 -0.339870 -0.383141 -0.948973 -0.438651 -0.384453 -0.408489 -1.034529 -1.007525 0.524091 -0.367530 -0.360584 -0.371883 -0.370413 0.308888 0.207830 0.223484 0.207988 0.187599 0.185750 0.210719 0.241431 0.239952 0.212727 0.202290 0.192241 0.207538 0.199662 0.215144 0.253266 0.229210 0.249144 0.225915 0.235117 0.249221 0.230297 0.235686 0.251929 0.252133 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 F N C C C C C C C C C C C C C C C 1.269494 -0.212910 -0.074082 -0.314395 0.055716 0.013328 -0.467590 -0.023635 0.015325 0.006317 -0.302909 -0.297273 0.524091 -0.137233 -0.124899 -0.119954 -0.118280 0.308888 0.00000 -9.12728847e-01 4.57600062e-01 -1.06697902e-01 2.21651171e+02 -1.39323973e+01 1.86216145e+02 1.80845638e+01 9.11619329e+00 1.59332841e+02 -6.9756 -0.0007 -0.0004 0.0004 7.2714 12.0378 16.2327 26.3541 38.3139 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0301 26.0669 38.2370 51.7652 58.9646 84.4002 95.9707 108.3432 126.4890 140.8763 154.5136 168.8546 178.9583 199.0024 223.9749 243.7773 257.6359 298.2594 311.7570 315.2785 355.8587 395.2628 411.8382 435.3682 459.4924 479.2799 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