Gaussian 09 GINC-KIMIK2150 CBGUSER 000010913 EM64L-G09RevD.01 16-Apr-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 340.53149999999994 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,6,7,8,9,10,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)/rA:50SiSiSiSiSiOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s3;s2s4;s3s5;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13200.inp" -scrdir="/scratch/" chk=000010913.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010913 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 28 28 28 28 28 16 16 16 16 16 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 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 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 6 7 11 12 6 8 13 14 7 9 15 16 8 10 17 18 9 10 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 1.6782 1.6748 1.8844 1.8836 1.679 1.6629 1.8791 1.8783 1.6749 1.6741 1.8819 1.8835 1.6638 1.6812 1.8769 1.8784 1.6749 1.6808 1.8824 1.8796 1.0938 1.0938 1.0939 1.094 1.0939 1.0939 1.0939 1.0939 1.0939 1.094 1.0939 1.094 1.093 1.094 1.0938 1.0939 1.0939 1.094 1.094 1.094 1.0939 1.094 1.0938 1.0939 1.0938 1.0939 1.0938 1.094 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 6 6 6 7 7 11 6 6 6 8 8 13 7 7 7 9 9 15 8 8 8 10 10 17 9 9 9 10 10 19 1 1 2 3 4 1 1 1 21 21 22 1 1 1 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 4 4 4 42 42 43 5 5 5 45 45 46 5 5 5 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 2 3 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.0744 109.2789 110.7083 109.3074 110.192 107.2211 107.7486 109.9614 109.8192 110.9294 110.4501 107.936 109.1938 109.8876 109.582 111.3603 109.6276 107.1586 107.2938 110.6373 110.9041 109.9018 110.0184 108.0913 109.1075 109.4739 110.7812 109.9008 109.9345 107.627 141.0017 142.9064 146.3621 142.8592 139.5204 110.4215 110.5269 110.5123 108.4221 108.4262 108.4618 110.8015 110.5297 110.4364 108.3522 108.2715 108.3674 110.7191 110.5331 110.665 108.2392 108.3008 108.2955 110.6976 110.5029 110.6185 108.3001 108.3231 108.3146 111.0265 110.321 110.7228 108.1255 108.3411 108.2077 110.5358 110.4326 110.565 108.4083 108.4291 108.3973 110.7231 110.6355 110.5363 108.2941 108.2771 108.2877 110.5517 110.7468 110.6534 108.2367 108.2876 108.2752 110.5716 110.5464 110.5044 108.4106 108.4317 108.3001 110.537 110.612 110.6842 108.3496 108.2305 108.3431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 11 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 8 13 14 6 13 14 6 6 6 8 8 8 14 14 14 6 6 6 8 8 8 13 13 13 9 15 16 7 15 16 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 15 15 15 10 17 18 8 17 18 8 8 8 10 10 10 18 18 18 8 8 8 10 10 10 17 17 17 10 19 20 9 19 20 9 9 9 10 10 10 20 20 20 9 9 9 10 10 10 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 2 2 3 3 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 1 1 4 4 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 1 1 5 5 5 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 2 2 5 5 5 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 3 3 3 4 4 4 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -83.1194 156.8303 38.9554 57.1804 177.2135 -65.1998 60.1638 -179.8709 -59.7972 -60.3565 59.6087 179.6824 -179.7953 -59.83 60.2437 -60.8886 59.2382 179.1468 61.1173 -178.7559 -58.8473 179.9867 -59.8865 60.0221 41.8295 -79.1878 162.1811 -168.1665 -47.7567 71.88 -177.1685 -57.2347 62.7343 63.7439 -176.3223 -56.3532 -57.3856 62.5482 -177.4827 179.6703 -60.3534 59.5897 -61.6299 58.3464 178.2895 59.7976 179.7739 -60.283 34.0944 -88.3214 154.1835 -151.8237 -30.2958 88.1152 60.5151 -59.3371 -179.096 -60.6081 179.5397 59.7807 179.5084 59.6562 -60.1027 59.3975 -60.5635 179.4704 179.2214 59.2603 -60.7058 -59.7928 -179.7539 60.28 173.2736 -66.8432 53.0942 -42.4695 -162.8209 78.2718 61.8816 -178.0464 -58.1043 -179.8125 -59.7405 60.2017 -59.7285 60.3435 -179.7143 175.8174 -64.2219 55.8537 57.2733 177.234 -62.6904 -62.7375 57.2233 177.2988 73.3165 -166.3789 -47.8414 45.1106 -74.9313 166.783 -178.391 -58.3301 61.549 -58.5718 61.489 -178.6318 61.13 -178.8092 -58.93 -178.4338 -58.429 61.6635 60.8979 -179.0973 -59.0047 -58.7824 61.2223 -178.6851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 300 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 50 50 50 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= 20100 NPrTT= 93170 LenC2= 17543 LenP2D= 49059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.39D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00965 0.00976 0.00986 0.00999 0.01002 0.01038 0.01045 0.01054 0.01071 0.01080 0.02779 0.03267 0.03325 0.03357 0.03615 0.04482 0.05123 0.05579 0.05612 0.05726 0.05784 0.05808 0.05917 0.05927 0.05936 0.05942 0.05959 0.05976 0.05977 0.05981 0.05988 0.06041 0.06055 0.06062 0.06066 0.06077 0.06077 0.06078 0.06078 0.06093 0.06104 0.06498 0.06913 0.07317 0.08426 0.08550 0.09364 0.09712 0.09953 0.10301 0.10720 0.12018 0.14108 0.15741 0.15946 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16008 0.16011 0.16076 0.16106 0.16114 0.16832 0.17594 0.17872 0.17918 0.18818 0.18863 0.19580 0.19879 0.20467 0.20504 0.20551 0.20616 0.20649 0.20742 0.20792 0.20827 0.20910 0.21934 0.23090 0.34301 0.34350 0.34351 0.34353 0.34355 0.34356 0.34356 0.34358 0.34359 0.34359 0.34361 0.34362 0.34362 0.34363 0.34364 0.34365 0.34366 0.34367 0.34367 0.34369 0.34369 0.34370 0.34372 0.34373 0.34375 0.34376 0.34384 0.34449 0.34496 0.36197 0.36655 0.37344 0.37858 0.38361 0.38626 0.39003 0.39073 0.39211 0.39756 0.40703 RFO step: Lambda=-2.04133211D-05. 1 0.00148643 0.01413779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000775 0.000131 0.000000 0.000000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130731e-10 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 R49 R50 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 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 6 7 11 12 6 8 13 14 7 9 15 16 8 10 17 18 9 10 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 1.7019 1.7076 1.8905 1.8987 1.6976 1.6969 1.8981 1.8959 1.706 1.6993 1.8987 1.8918 1.6956 1.6969 1.8952 1.8981 1.6954 1.6989 1.8961 1.896 1.1039 1.1044 1.1047 1.1047 1.1051 1.105 1.1053 1.1051 1.1051 1.1051 1.1051 1.1049 1.1048 1.105 1.1053 1.1045 1.1043 1.105 1.1052 1.1048 1.1044 1.105 1.1051 1.1048 1.1049 1.105 1.105 1.1049 1.1051 1.1046 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 6 6 6 7 7 11 6 6 6 8 8 13 7 7 7 9 9 15 8 8 8 10 10 17 9 9 9 10 10 19 1 1 2 3 4 1 1 1 21 21 22 1 1 1 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 4 4 4 42 42 43 5 5 5 45 45 46 5 5 5 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 2 3 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 109.5662 107.8871 108.9756 106.9334 109.0343 114.3613 110.6735 108.1535 107.6569 108.1702 108.3158 113.883 108.5138 108.9081 107.2849 109.0508 108.6979 114.2419 110.6639 108.1637 108.4571 107.6437 108.1233 113.799 109.588 107.7111 109.1276 109.1228 107.5633 113.6874 162.8409 147.9085 180.0 165.3099 163.9065 109.7676 110.8359 111.2624 108.1301 108.224 108.5264 109.9711 111.0487 110.9421 108.4229 108.0073 108.3544 111.1103 110.8016 110.2935 108.2877 108.0471 108.1981 111.0537 110.0879 110.9901 108.2132 108.4643 107.9283 109.9128 110.8294 111.3197 108.1349 108.2487 108.2961 110.8051 109.825 111.2956 108.0799 108.4728 108.2661 111.1438 110.8853 110.0714 108.3678 108.1989 108.0733 110.9382 111.0873 110.2132 108.3356 108.0754 108.0854 111.0783 110.2726 110.884 108.1851 108.4186 107.8959 110.9597 110.9696 110.2169 108.3253 107.9364 108.3321 -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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 11 12 6 11 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 8 13 14 6 13 14 6 6 6 8 8 8 14 14 14 6 6 6 8 8 8 13 13 13 9 15 16 7 15 16 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 15 15 15 10 17 18 8 17 18 8 8 8 10 10 10 18 18 18 8 8 8 10 10 10 17 17 17 10 19 20 9 19 20 9 9 9 10 10 10 20 20 20 9 9 9 10 10 10 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 3 3 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 1 1 4 4 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 1 1 5 5 5 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 2 2 5 5 5 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 3 3 3 4 4 4 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -82.0226 161.9042 37.2012 46.0396 162.7159 -73.148 56.2771 175.6554 -63.4872 -61.5054 57.8729 178.7303 177.691 -62.9307 57.9267 -64.3043 55.7049 176.2724 55.2501 175.2594 -64.1731 174.8828 -65.108 55.4595 21.8404 -96.4855 140.0436 -158.2566 -39.9409 83.9424 -178.1713 -57.7413 62.0385 61.918 -177.652 -57.8722 -58.5491 61.8809 -178.3393 -178.2489 -58.422 61.0087 -58.5371 61.2898 -179.2795 61.8483 -178.3248 -58.8941 35.1705 -83.4206 152.4458 -123.2517 -4.7508 120.3807 62.1649 -57.3082 -177.9079 -56.0887 -175.5619 63.8384 -177.922 62.6049 -57.9948 57.647 -61.6863 178.4378 174.8017 55.4684 -64.4075 -63.1714 177.4952 57.6194 176.545 -65.7668 58.0972 -30.4842 -148.4905 88.1663 61.6699 -177.7201 -58.1862 -178.7214 -58.1114 61.4225 -58.9179 61.6921 -178.7739 -178.484 -57.917 61.8537 61.4708 -177.9622 -58.1914 -58.061 62.506 -177.7233 57.2803 175.8783 -60.2636 44.2401 -73.4796 162.7583 -176.6354 -56.7068 62.7353 -57.7396 62.189 -178.3689 62.3186 -177.7528 -58.3107 -179.3397 -58.8504 61.1553 61.8462 -177.6645 -57.6588 -59.0899 61.3994 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 0 0 0 0 0 340.53149999999994 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,6,7,8,9,10,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)/rA:50SiSiSiSiSiOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s3;s2s4;s3s5;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164660 0.000000 3.175802 4.544640 0.000000 5.140307 3.184341 4.605147 0.000000 5.136750 5.120382 3.174650 3.154438 0.000000 1.678169 1.679039 3.826820 4.354817 5.346425 0.000000 1.674843 3.981416 1.674932 5.126403 4.360983 2.747875 0.000000 3.648580 1.662851 3.808139 1.663791 3.617901 2.699348 3.870774 0.000000 3.682049 4.477719 1.674094 3.682818 1.674930 4.208178 2.729779 3.341645 0.000000 5.396295 4.353183 3.910681 1.681214 1.680820 5.068851 4.907180 2.694017 2.733797 0.000000 1.884379 4.553403 4.580083 6.962222 6.939203 2.907801 2.905682 5.396081 5.390237 7.266138 0.000000 1.883609 3.826419 4.006322 5.215537 4.961529 2.932537 2.920773 4.053003 3.765735 5.412331 3.033241 0.000000 4.083342 1.879077 6.004754 3.948161 6.068082 2.916211 5.292764 2.920334 5.610023 5.303998 5.242819 4.003895 0.000000 4.571201 1.878283 5.674780 4.081624 6.425488 2.913018 5.212624 2.911277 5.887505 5.380873 5.598137 5.592336 3.038535 0.000000 4.168663 4.504819 1.881938 4.432168 3.832077 4.131843 2.914042 3.739360 2.939274 3.915094 5.484457 5.386063 6.269775 5.029096 0.000000 4.545554 6.405740 1.883524 6.300728 4.161238 5.521315 2.909938 5.670313 2.910086 5.296367 5.508261 5.232513 7.821109 7.481215 3.029988 0.000000 6.514130 4.052572 5.827962 1.876934 4.575479 5.424600 6.438078 2.914167 5.200993 2.915082 8.220101 6.896039 4.906302 4.090287 5.058804 7.470337 0.000000 5.962385 3.976594 5.980353 1.878436 4.062320 5.253523 6.289080 2.920101 4.767522 2.918415 7.732116 5.480260 3.825442 5.062248 6.169464 7.624527 3.039917 0.000000 5.874887 5.995487 4.570083 4.035117 1.882387 6.258375 5.419402 4.634523 2.907054 2.919333 7.619344 5.065827 6.425869 7.542596 5.599925 5.357985 5.645580 4.076778 0.000000 6.578630 6.725871 3.903952 4.586016 1.879608 6.868887 5.447270 5.194406 2.927847 2.917597 8.262750 6.599640 7.853050 7.794792 4.223613 4.180135 5.534922 5.628782 3.036304 0.000000 2.487115 4.797336 4.740065 7.302217 7.377147 3.146007 3.146069 5.694334 5.809263 7.618072 1.093830 3.993702 5.725557 5.508272 5.329841 5.598990 8.369990 8.264559 8.271593 8.571804 0.000000 2.488549 5.472133 4.754015 7.616209 7.172335 3.842878 3.141889 6.135312 5.567613 7.729755 1.093838 3.227665 6.109023 6.627380 5.905786 5.343104 8.985433 8.346200 7.731317 8.397030 1.774585 0.000000 2.488419 4.639459 5.500118 7.299235 7.590399 3.144600 3.840288 5.715718 6.133333 7.796715 1.093934 3.231044 4.970379 5.644770 6.359086 6.540285 8.542917 7.869086 8.128925 9.045426 1.774709 1.775113 0.000000 2.491656 3.643006 3.825047 4.387140 4.089591 3.187353 3.176088 3.479737 3.153023 4.515563 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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 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74950 1.22064 0.89568 1.08617 0.81258 0.13550 1.97541 1.97121 1.97518 0.01056 0.01352 0.01095 0.43208 0.36003 0.42415 0.10858 0.07809 0.11569 0.74949 1.22064 0.89571 1.08594 0.80999 0.14138 1.97067 1.97270 1.97874 0.01407 0.01227 0.00844 0.34609 0.38929 0.48612 0.07284 0.10060 0.12613 0.74950 1.22064 0.89576 1.08590 0.81031 0.14075 1.97036 1.97677 1.97462 0.01398 0.00971 0.01129 0.34780 0.45473 0.41568 0.06591 0.10236 0.10647 0.74950 1.22064 0.89571 1.08593 0.81064 0.14113 1.96986 1.97353 1.97872 0.01453 0.01179 0.00849 0.33451 0.40153 0.48474 0.07032 0.10359 0.13102 0.74950 1.22064 0.89566 1.08617 0.81611 0.13430 1.97351 1.97092 1.97736 0.01191 0.01368 0.00930 0.39908 0.35555 0.46449 0.09251 0.08096 0.12534 1.13207 0.85996 0.89158 0.98664 1.21164 1.08837 1.22070 0.56671 0.43035 0.56801 1.13206 0.85998 0.89116 0.98417 1.10881 1.20264 1.21324 0.45362 0.55637 0.55898 1.13202 0.86002 0.88557 0.99176 1.08660 1.20596 1.24427 0.42316 0.56773 0.59464 1.13205 0.85998 0.88829 0.99332 1.14242 1.19078 1.19221 0.49489 0.53693 0.54620 1.13207 0.85996 0.89233 0.98496 1.18253 1.10943 1.22667 0.53905 0.45524 0.57239 1.17411 0.81444 0.70678 0.81518 0.94019 0.92302 0.92068 0.27810 0.24048 0.24380 1.17411 0.81442 0.70456 0.82925 0.92137 0.91608 0.94760 0.23161 0.25232 0.29295 1.17410 0.81440 0.70437 0.82955 0.92034 0.92413 0.94332 0.24815 0.24252 0.26619 1.17410 0.81441 0.70582 0.82050 0.92094 0.92140 0.94519 0.23963 0.23905 0.27254 1.17410 0.81439 0.70387 0.83615 0.91136 0.93213 0.94326 0.22487 0.25580 0.28832 1.17411 0.81442 0.70581 0.82084 0.91598 0.94915 0.91908 0.23347 0.28399 0.24475 1.17410 0.81442 0.70575 0.82047 0.91645 0.92924 0.94267 0.22923 0.25612 0.26783 1.17410 0.81440 0.70502 0.82487 0.91654 0.92529 0.94599 0.23191 0.24713 0.26853 1.17411 0.81442 0.70591 0.81994 0.91706 0.91732 0.95055 0.23582 0.23482 0.28726 1.17410 0.81442 0.70496 0.82496 0.93779 0.92359 0.92591 0.27930 0.24578 0.24299 0.50623 0.24073 0.50621 0.25228 0.50660 0.25672 0.50620 0.23707 0.50699 0.25687 0.50587 0.24266 0.50716 0.26060 0.50527 0.23981 0.50696 0.24241 0.50700 0.26493 0.50558 0.24038 0.50535 0.24378 0.50599 0.22357 0.50591 0.24458 0.50728 0.26287 0.50587 0.24701 0.50639 0.24408 0.50712 0.25773 0.50685 0.26415 0.50536 0.24347 0.50548 0.23970 0.50518 0.24177 0.50703 0.25743 0.50678 0.25073 0.50601 0.25343 0.50718 0.25329 0.50597 0.24589 0.50572 0.24184 0.50572 0.25123 0.50696 0.24940 -0.8225 -1.9449 0.7538 2.2421 -157.8028 -152.9344 -158.6787 -4.4672 1.3313 -0.5322 -1.3308 3.5376 -2.2068 -4.4672 1.3313 -0.5322 -9.7930 -22.4987 -10.0332 -2.4942 -0.8027 15.5868 3.4497 13.1813 -2.1831 4.9463 -4929.5303 -4485.4756 -1748.3450 -19.3048 -18.7503 16.4366 28.3684 0.6570 -4.9517 -1561.0749 -1111.4108 -1042.0481 5.6792 -9.5188 13.8864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.53149999999994 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3.404604 1.104854 5.092530 7.600467 5.710888 6.656308 8.384135 8.371586 4.504936 6.057008 5.105727 6.289098 6.122774 7.002472 3.707004 3.284531 4.409933 1.793180 1.787040 0.000000 4.078742 3.852102 2.500888 4.352766 4.116729 3.614124 3.180329 3.743803 3.131146 3.968579 5.290221 5.389702 5.748768 3.571576 1.104822 4.116895 4.707383 6.146981 5.769384 4.769713 4.998023 5.877329 6.095068 5.148478 6.127007 6.043103 6.262490 6.207278 6.208621 4.249393 2.629513 4.215077 0.000000 4.417422 5.143278 2.513545 6.085298 5.252294 4.450188 3.156170 5.372774 3.880148 5.521179 5.126325 5.954844 6.969840 4.707573 1.104976 3.437640 6.482113 7.819861 6.769205 5.734204 4.635671 5.483576 6.093464 5.939226 6.796928 6.364989 7.611078 7.214610 7.438365 5.521345 3.739508 5.007512 1.789292 0.000000 5.257244 5.595552 2.520461 5.461296 4.216773 5.202739 3.889493 5.262164 3.214659 4.605235 6.403743 6.410587 7.485974 5.323519 1.105342 3.409214 5.654678 7.244123 5.937913 4.227322 6.116162 6.746527 7.349915 6.082021 7.311281 6.845393 8.001397 7.966336 7.861708 5.922913 4.317607 5.929175 1.790876 1.791536 0.000000 4.743730 7.094426 2.506648 7.670234 5.466357 5.817933 3.115948 7.190683 3.869096 6.562713 5.255552 5.647712 8.698331 7.379227 3.440343 1.104540 8.594372 9.036833 6.286815 5.951236 5.202116 4.940070 6.347960 5.704446 6.704845 5.455801 9.565718 8.922750 8.794963 8.324375 6.626404 7.637831 4.434208 3.331832 3.758064 0.000000 4.605017 7.097457 2.493073 7.163261 4.508700 5.833009 3.133380 6.925745 3.110718 5.866220 5.491786 4.890634 8.567329 7.793905 4.116722 1.104301 8.329160 8.262912 4.894223 5.139670 5.780667 5.130853 6.486040 4.751420 5.990585 4.554036 9.444230 8.923455 8.450154 8.700827 7.166430 8.198909 4.940812 4.433913 4.397050 1.787894 0.000000 5.534118 7.400400 2.513593 7.158918 4.479712 6.394236 3.860819 7.080257 3.205090 5.795546 6.509878 6.140197 9.092628 7.746051 3.404308 1.104951 7.950618 8.525555 5.400512 4.512307 6.549863 6.326121 7.563147 5.865933 7.235813 6.035712 9.849994 9.516940 9.138160 8.551562 6.925461 8.231936 4.394838 3.746897 3.262244 1.792859 1.790334 0.000000 7.188612 4.419501 7.003178 2.514826 5.505832 5.840406 7.346931 3.169920 6.210621 3.859571 8.728939 7.537619 5.155017 4.528820 6.368231 8.773224 1.105169 3.404833 6.672394 6.077454 8.748687 9.615919 8.971116 6.889693 7.664621 8.552374 4.697196 6.124385 5.515281 3.938937 4.635356 5.570574 5.378651 7.145479 6.493499 9.441468 9.242142 8.917566 0.000000 7.559067 5.413477 6.717330 2.511048 4.592026 6.513630 7.407046 3.863155 5.644647 3.126660 9.277293 7.727736 6.393920 5.707504 6.231966 8.294066 1.104792 3.422686 5.779064 4.752177 9.372157 10.029287 9.664467 6.898946 8.029589 8.623748 6.126490 7.417506 6.568102 5.337331 5.548167 6.806309 5.437246 7.170807 6.117889 9.097349 8.717803 8.256559 1.792055 0.000000 6.590392 4.363773 5.712237 2.499673 4.517517 5.440344 6.358740 3.125019 5.042769 3.140453 8.159138 7.173418 5.676546 4.235767 4.870075 7.386892 1.104428 4.115538 6.055654 4.821994 8.086491 8.955856 8.609451 6.519244 7.548056 8.097261 5.519031 6.569415 6.091903 3.921197 3.910305 5.321175 3.964925 5.688034 4.834174 8.039595 7.972751 7.416720 1.789853 1.788127 0.000000 7.060301 5.421985 7.150268 2.514565 4.476847 6.285756 7.378377 3.870256 5.752217 3.167557 8.839810 6.441360 5.715669 6.652224 7.481755 8.668035 3.395407 1.104995 4.528760 5.441381 9.298827 9.504186 9.000193 5.509827 6.466280 7.273562 5.576500 6.811635 5.326036 6.525023 6.848510 7.638198 6.781464 8.462962 7.683498 9.571660 8.699448 8.873398 3.698585 3.273574 4.399509 0.000000 6.587720 4.387438 7.356384 2.516630 5.368792 5.522275 7.246100 3.148300 6.251662 3.867813 8.186083 6.134149 4.251407 5.645541 7.545593 9.060511 3.433071 1.105051 5.577216 6.604248 8.597540 8.986589 8.176159 5.423922 5.931240 7.108398 3.943207 5.336670 3.914679 5.431297 6.101734 6.528353 6.690759 8.388627 7.942756 9.829663 9.153832 9.430233 3.294694 3.782072 4.419197 1.791761 0.000000 5.664505 4.419482 6.385408 2.504558 4.235857 5.022888 6.253641 3.165838 5.133448 3.129938 7.372417 4.846314 4.532212 6.006491 6.993418 7.921459 4.116415 1.104845 4.022098 5.718440 7.946512 8.014163 7.441117 3.994198 4.747065 5.698709 4.655849 5.565535 3.926566 6.111815 6.317216 6.861816 6.332606 7.886383 7.426739 8.752534 7.846464 8.330675 4.411810 4.407035 4.947613 1.788652 1.788811 0.000000 6.386645 6.742137 5.520068 4.396362 2.514578 6.595792 6.088018 5.432315 3.858441 3.161595 8.199516 5.402849 7.600726 8.110561 6.643706 6.287276 5.737577 4.257707 1.104911 3.427651 8.827157 8.420713 8.666818 4.314610 5.932635 5.686806 8.017643 8.512356 7.067837 8.477911 7.917056 9.005748 6.535206 7.671176 6.717920 7.347876 5.958611 6.361048 6.612064 5.578287 6.179537 4.029899 5.337296 3.837288 0.000000 4.793978 5.691350 4.536036 4.249397 2.503622 5.229825 4.692467 4.726990 3.107326 3.184137 6.539846 3.647126 6.502260 7.217243 5.925224 5.397578 5.936300 4.258129 1.104953 4.114779 7.254484 6.725441 6.971316 2.582867 4.221972 3.901611 7.113953 7.286159 5.918678 7.760183 7.096943 7.976179 5.837098 6.833749 6.271853 6.355958 4.977573 5.766868 6.733031 6.108586 6.288037 4.480906 5.244532 3.555275 1.789914 0.000000 5.850728 7.046653 4.620103 5.351774 2.511983 6.481546 5.252742 6.022224 3.165276 3.880515 7.519885 4.935456 8.098992 8.346927 6.070313 4.939045 6.745518 5.609537 1.104974 3.392694 8.156553 7.533791 8.126697 3.989334 5.703085 4.928287 8.707932 8.869030 7.609626 8.909161 8.020412 9.131736 6.245670 7.000188 6.162754 5.995352 4.431403 5.025603 7.693304 6.731239 6.945790 5.603657 6.677642 5.091688 1.792568 1.786688 0.000000 7.491944 7.342698 5.329334 4.634837 2.512850 7.429123 6.623880 5.900435 3.878093 3.157994 9.296040 7.300702 8.716438 8.026012 5.674842 6.000060 4.953621 5.446566 3.399981 1.104907 9.576960 9.595028 9.997260 6.311218 8.042772 7.699707 8.981910 9.650567 8.577489 8.244348 7.481537 9.027678 5.659798 6.753811 5.217146 7.043477 6.152245 5.581221 6.030599 4.501789 4.967861 5.093151 6.470794 5.666220 3.286820 4.407398 3.696747 0.000000 6.989699 7.567155 4.354149 5.517523 2.513139 7.271693 5.819689 6.400793 3.166405 3.858995 8.647558 6.921551 9.098127 8.204988 4.948186 4.550035 6.064003 6.534180 3.418606 1.105123 8.904551 8.776260 9.476231 6.059283 7.832390 7.122826 9.548128 9.906943 8.977240 8.629135 7.532653 9.090332 5.274559 5.934429 4.446726 5.593737 4.678249 3.990308 7.166378 5.854280 5.861623 6.399390 7.584975 6.557512 3.773716 4.404816 3.269151 1.791631 0.000000 6.782717 6.653720 4.213997 4.525698 2.502488 6.668898 5.698508 5.430951 3.172609 3.112541 8.465757 7.041373 8.278527 7.003761 4.146853 4.958738 4.643192 5.875217 4.114187 1.104588 8.565815 8.795656 9.264903 6.209686 7.875235 7.484990 8.595219 9.112970 8.337868 7.287928 6.283024 7.950753 4.217110 5.185513 3.534126 5.887198 5.403376 4.481809 5.739168 4.464214 4.271703 5.805214 6.812801 6.163097 4.414756 4.948431 4.398126 1.786798 1.791450 0.000000 0.2211768 0.2171758 0.1442796 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= 287 287 287 287 287 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 93170 LenC2= 17372 LenP2D= 48220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.48D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 278 281 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2220.18926240226 -2220.49869672960 -0.309434327341 -2221.24360572146 -0.744908991860 -2221.29308668664 -0.049480965176 -2221.31320842964 -0.020121743003 -2221.31344113132 -0.000232701681 -2221.31344996947 -0.000008838148 -2221.31327070300 0.000179266470 -2221.31327241884 -0.000001715843 -2221.31327244363 -0.000000024788 -2221.31327291675 -0.000000473116 -2221.31327293726 -0.000000020514 -2221.31327293860 -0.000000001341 -2221.31327293872 -0.000000000116 -2221.31327293866 0.000000000056 -2221.31327294 15 2.213546294933e+03 -1.070284457402e+04 3.545218584072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033213175. IVT= 294050 IEndB= 294050 NGot= 2818572288 MDV= 1798994414 LenX= 1798994414 LenY= 1798903973 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.23597364e-01 -7.65165740e-01 2.96562089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 14 14 14 14 14 8 8 8 8 8 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 1 1 1 1 1 1 0.019599250 0.015481663 0.019369962 0.024999562 -0.014218414 -0.006676415 -0.001931651 0.016733318 -0.024194705 -0.017509248 -0.020123095 -0.002655462 -0.022421477 0.007034794 0.014664145 0.003921295 -0.004760309 -0.005418785 0.000900411 0.005913714 -0.000983171 -0.001862867 0.007138916 -0.000269987 0.000532843 -0.000440951 0.009540449 -0.004299879 -0.004224923 -0.005465147 -0.004566663 -0.002760360 -0.007147415 -0.004752054 -0.004604244 -0.002687759 -0.003184327 0.003596889 0.003165204 -0.002252391 0.005522513 -0.001075028 0.001775053 -0.004773923 0.002710806 0.003334525 -0.002181231 0.006640392 -0.000046207 0.005620303 -0.002107458 0.001692760 0.004327391 0.002484430 0.006233185 -0.001538345 -0.002044362 0.004303315 -0.002383093 -0.005090734 0.003641971 0.001927367 -0.005902202 -0.001051437 0.005937093 0.002745992 0.004667951 -0.003868487 0.002911947 -0.007072902 -0.002434979 0.002082509 0.005594492 -0.003497714 0.003937860 -0.000840749 0.005848992 0.002820270 -0.002183380 -0.007181889 0.000324833 0.006739214 -0.000482522 -0.000003186 -0.001263345 0.001663726 0.007429108 -0.002883029 -0.006684987 -0.000712916 -0.000961643 0.002690255 -0.006558379 0.006563542 -0.000437104 -0.000362803 0.001820800 -0.007118940 -0.000297904 0.003806889 0.004045081 -0.004117396 -0.007170895 -0.000004544 -0.003085809 0.003844213 0.003512007 -0.004134658 -0.000093159 0.004930691 0.005525365 -0.006773655 0.000261391 -0.002119075 0.004732178 -0.005561924 -0.000349639 -0.006046755 -0.002675740 0.000244065 -0.000219148 0.002216535 -0.006680646 -0.006165079 -0.002485032 0.000776481 0.004612353 -0.005763725 0.000616538 0.001226352 0.002572876 0.007236495 -0.005522130 -0.004010845 0.000662373 0.004541495 -0.002656965 0.005738349 -0.000748388 0.006040047 0.003067977 -0.005511207 -0.003583248 0.000315020 -0.000752787 0.006147481 0.002943627 -0.000997197 0.001294493 -0.007813156 0.024999562 0.006600664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2221.33573247667 -2221.33762417757 -0.001891700902 -2221.33751978684 0.000104390724 -2221.33766101731 -0.000141230464 -2221.33766372904 -0.000002711728 -2221.33745626103 0.000207468011 -2221.33745848735 -0.000002226328 -2221.33745827164 0.000000215715 -2221.33745862630 -0.000000354664 -2221.33745863253 -0.000000006227 -2221.33745863319 -0.000000000657 -2221.33745863334 -0.000000000150 -2221.33745863336 -0.000000000022 -2221.33745863 13 2.212190600940e+03 -1.054312489068e+04 3.466581453681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033213175. IVT= 294050 IEndB= 294050 NGot= 2818572288 MDV= 1798994414 LenX= 1798994414 LenY= 1798903973 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= 45150 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 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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 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74951 1.22063 0.89584 1.08634 0.81469 0.14713 1.97552 1.96936 1.97442 0.01048 0.01458 0.01129 0.43475 0.33577 0.41642 0.10545 0.07558 0.11439 0.74950 1.22065 0.89576 1.08651 0.80961 0.14739 1.97016 1.97094 1.97791 0.01413 0.01360 0.00907 0.34655 0.35931 0.47143 0.08677 0.08884 0.11851 0.74951 1.22063 0.89585 1.08628 0.81396 0.14835 1.96886 1.97639 1.97408 0.01489 0.00996 0.01149 0.32748 0.44852 0.41139 0.07123 0.10772 0.11164 0.74950 1.22065 0.89575 1.08654 0.80887 0.14688 1.96897 1.97161 1.97849 0.01497 0.01314 0.00874 0.32652 0.36963 0.48010 0.07356 0.10467 0.12329 0.74950 1.22064 0.89575 1.08653 0.81063 0.14612 1.97310 1.96851 1.97754 0.01215 0.01523 0.00930 0.39429 0.32011 0.46565 0.10449 0.07199 0.11754 1.13205 0.86006 0.88573 0.97931 1.22066 1.07699 1.21832 0.58774 0.45881 0.57589 1.13210 0.85998 0.89198 0.98234 1.12231 1.19354 1.18701 0.48650 0.55860 0.54729 1.13202 0.86011 0.88316 0.97371 1.06620 1.21606 1.24036 0.45676 0.58641 0.59428 1.13204 0.86008 0.88432 0.97982 1.14176 1.17457 1.20284 0.51920 0.54304 0.56600 1.13204 0.86008 0.88593 0.97403 1.19127 1.08695 1.24036 0.56231 0.46857 0.59157 1.17414 0.81446 0.70631 0.82226 0.93451 0.91646 0.91521 0.28243 0.24385 0.24582 1.17415 0.81443 0.70380 0.83854 0.91591 0.90994 0.93644 0.24832 0.24136 0.28763 1.17416 0.81445 0.70540 0.82654 0.91959 0.92067 0.92149 0.25365 0.25726 0.26547 1.17415 0.81444 0.70526 0.82948 0.91327 0.91108 0.93842 0.24360 0.23529 0.29167 1.17415 0.81443 0.70380 0.83806 0.90913 0.91757 0.93578 0.23573 0.25546 0.28457 1.17415 0.81446 0.70593 0.82405 0.91188 0.93893 0.91479 0.23736 0.29045 0.24479 1.17415 0.81446 0.70591 0.82350 0.91387 0.91905 0.93045 0.24242 0.25054 0.27965 1.17415 0.81446 0.70547 0.82614 0.91019 0.91825 0.93363 0.23626 0.25168 0.28465 1.17415 0.81444 0.70498 0.83056 0.91208 0.91140 0.93951 0.24188 0.23681 0.29175 1.17415 0.81446 0.70540 0.82625 0.93223 0.91080 0.92035 0.27766 0.23573 0.26302 0.50196 0.24378 0.50216 0.25670 0.50260 0.26346 0.50276 0.24147 0.50239 0.26162 0.50204 0.25622 0.50243 0.26181 0.50207 0.25672 0.50213 0.25037 0.50239 0.26330 0.50238 0.24803 0.50209 0.25655 0.50253 0.24220 0.50183 0.25408 0.50245 0.26379 0.50186 0.25459 0.50187 0.24523 0.50262 0.26466 0.50248 0.26407 0.50228 0.25720 0.50214 0.24737 0.50226 0.25956 0.50235 0.25980 0.50226 0.25052 0.50222 0.26092 0.50259 0.25101 0.50209 0.25640 0.50223 0.25648 0.50220 0.26123 0.50218 0.24877 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 46 47 48 49 50 Si Si Si Si Si O O O O O 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 H H H H H H 1.647846 1.663371 1.651772 1.658120 1.660936 -0.995551 -0.961638 -1.009077 -1.003665 -0.993096 -1.055459 -1.070517 -1.058697 -1.056658 -1.068679 -1.056771 -1.054007 -1.054880 -1.057549 -1.060045 0.254261 0.241139 0.233944 0.255769 0.235990 0.241733 0.235759 0.241205 0.247499 0.234308 0.249591 0.241352 0.255266 0.244089 0.233770 0.243552 0.252901 0.232723 0.233452 0.240517 0.250492 0.238183 0.237853 0.247221 0.236857 0.246401 0.241513 0.241290 0.236571 0.249046 0.00000 -2.31527078e-01 -3.35979561e-01 7.48098709e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5885 -0.8540 0.1901 1.0544 -153.7553 -153.9930 -156.0479 -2.5719 0.7938 -0.6501 0.8435 0.6057 -1.4492 -2.5719 0.7938 -0.6501 0.4456 4.3696 -23.0842 -1.6918 5.0220 2.2699 6.5552 18.8012 -11.7282 6.6259 -4960.8521 -4885.1847 -1947.2455 -21.6590 -33.9259 -16.6574 91.5238 22.8784 58.9857 -1640.8992 -1142.0687 -1135.7319 29.7805 -11.0288 2.0969 0 -2221.3374586 3.35E-9 3.28E-4 0.6270892,0.4503344,-1.0774236,-1.9121697,0.5902004,-0.483352 C01 [X(C10H30O5Si5)] -0.2315271 -0.3359796 0.0748099 @ -0.000067686 0.000735584 -0.000602931 0.000847323 0.000217201 -0.000837139 0.001543125 -0.000416528 -0.000315405 -0.000284250 -0.000665450 -0.000295861 0.000344962 -0.000488704 0.000275202 -0.000554446 -0.000989014 0.000729327 0.000012698 -0.000416091 0.000209901 -0.000009065 0.000649443 0.000633274 -0.002031706 0.001364593 -0.000350452 0.000250527 0.000110760 0.000227174 0.000155509 -0.000124607 0.000069640 -0.000078046 -0.000035497 0.000108482 -0.000101190 -0.000079800 -0.000011869 -0.000120605 -0.000066682 -0.000074776 0.000051399 0.000124683 -0.000114245 -0.000113400 0.000111411 0.000200229 -0.000034538 -0.000264734 0.000007570 0.000146227 0.000028970 0.000056558 0.000107389 -0.000135989 0.000131296 -0.000022792 0.000067529 -0.000045886 -0.000014680 0.000027861 -0.000008206 -0.000029212 -0.000026744 0.000010084 -0.000058878 0.000028273 -0.000048863 0.000106207 -0.000066769 -0.000016101 0.000036672 0.000089681 0.000022560 -0.000054016 -0.000018996 -0.000039321 -0.000003006 0.000183512 0.000017616 -0.000186053 -0.000019775 0.000015424 0.000131093 0.000023193 -0.000296511 0.000052294 0.000179060 -0.000054540 0.000116813 -0.000179244 0.000186554 -0.000134269 -0.000000890 0.000145124 0.000017950 0.000105950 0.000082879 -0.000113326 0.000001597 0.000067718 0.000025155 -0.000040077 0.000056043 -0.000074750 -0.000105127 -0.000004456 0.000053725 -0.000001500 -0.000139156 0.000098532 0.000027225 0.000063939 -0.000074611 0.000144036 -0.000010983 0.000065039 0.000026622 0.000020228 -0.000036853 0.000017041 0.000065307 0.000035818 0.000030280 -0.000029508 -0.000061402 0.000033090 -0.000044885 0.000015342 -0.000091537 -0.000017819 -0.000004778 0.000085182 -0.000008883 -0.000116720 0.000033748 -0.000041862 0.000054240 -0.000121379 -0.000054882 0.000093776 0.000043945 0.000007910 -0.000007237 -0.000160369 -0.000028601 0.000025703 0.000025033 0.000083102 340.53149999999994 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,6,7,8,9,10,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)/rA:50SiSiSiSiSiOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s3;s2s4;s3s5;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000010913 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C10H30O5Si5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.53149999999994 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,6,7,8,9,10,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)/rA:50SiSiSiSiSiOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s3;s2s4;s3s5;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14759.inp" -scrdir="/scratch/" chk=000010913-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000010913 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 28 28 28 28 28 16 16 16 16 16 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 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001852 0.000322 0.098152 0.024418 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.991903e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2643.0154234372 300 660 300 100 100 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 50 50 50 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 0 0 0 0 0 340.53149999999994 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,6,7,8,9,10,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)/rA:50SiSiSiSiSiOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s3;s2s4;s3s5;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361504 0.000000 3.280623 4.904216 0.000000 5.273732 3.392540 5.167126 0.000000 5.023162 5.311293 3.366844 3.362390 0.000000 1.701913 1.697632 3.903239 4.296258 5.103498 0.000000 1.707634 4.218278 1.705979 5.426129 4.315843 2.785516 0.000000 4.084323 1.696898 4.743249 1.695642 4.108197 2.792032 4.554469 0.000000 3.829168 4.886121 1.699326 4.109509 1.695373 4.228334 2.763899 4.183598 0.000000 5.094280 4.295559 4.156930 1.696907 1.698918 4.618355 4.798701 2.790240 2.773424 0.000000 1.890525 4.521842 4.575927 7.031080 6.852830 2.906383 2.893210 5.663003 5.514864 6.959207 0.000000 1.898705 4.192446 4.162831 5.284870 4.808100 2.933101 2.938697 4.458454 4.034868 4.998624 3.184408 0.000000 4.363310 1.898125 6.586468 4.373600 6.687130 2.914233 5.654023 2.913962 6.444933 5.562469 5.180720 4.717417 0.000000 4.484171 1.895938 5.399525 4.375671 6.291349 2.903283 4.951301 2.914805 5.729895 5.267554 5.264883 5.778080 3.179858 0.000000 4.227697 4.753410 1.898661 5.165762 4.188271 4.192888 2.935050 4.665128 2.932385 4.470622 5.321389 5.528025 6.625659 4.569293 0.000000 4.559757 6.743297 1.891795 6.895900 4.443436 5.573312 2.899501 6.605739 2.920236 5.659757 5.447278 5.218420 8.358811 7.195664 3.183298 0.000000 6.725418 4.371486 6.166214 1.895231 4.491411 5.556969 6.685749 2.910445 5.271194 2.901884 8.372545 7.042190 5.402484 4.614333 5.610342 7.868990 0.000000 6.147887 4.380605 6.581633 1.898140 4.334245 5.278957 6.618346 2.918236 5.339638 2.913121 7.873948 5.616119 4.620519 5.714292 6.904455 8.205682 3.177760 0.000000 5.460009 6.201982 4.509543 4.307881 1.896135 5.835716 5.054008 5.062627 2.902675 2.931255 7.244644 4.564932 7.199681 7.549839 5.785468 5.242446 5.764413 4.506201 0.000000 6.665088 6.795757 4.279457 4.509364 1.896010 6.708338 5.659001 5.511462 2.928433 2.902622 8.412304 6.632924 8.298079 7.425714 4.670099 4.920587 4.975097 5.579780 3.174714 0.000000 2.490874 4.578932 4.652061 7.285300 7.225741 3.098298 3.122997 5.843776 5.811282 7.267463 1.103939 4.116618 5.397807 4.908935 5.028300 5.538254 8.425247 8.322105 7.862512 8.651789 0.000000 2.505810 5.526742 4.738379 7.778676 7.168708 3.859620 3.110149 6.531045 5.747658 7.510986 1.104401 3.440336 6.205815 6.293746 5.716270 5.228289 9.180170 8.590439 7.416076 8.675953 1.788057 0.000000 2.511813 4.615561 5.547590 7.341943 7.518082 3.179986 3.855786 5.893426 6.321712 7.467301 1.104712 3.407635 4.855361 5.467735 6.255960 6.500345 8.726669 7.986863 7.780650 9.176460 1.789369 1.793156 0.000000 2.501660 4.152965 3.932124 4.501946 3.858441 3.197626 3.130290 3.985040 3.371863 4.068576 4.116330 1.104721 4.813030 5.803667 5.324342 5.079896 6.314315 4.774882 3.512006 5.720698 4.940210 4.405639 4.421241 0.000000 2.516683 4.192320 5.180001 5.524700 5.587323 3.146487 3.889109 4.601521 4.996243 5.529717 3.463066 1.105138 4.250767 5.898687 6.397222 6.311267 7.307536 5.579623 5.234019 7.461869 4.435087 3.836420 3.324933 1.792594 0.000000 2.515107 5.256880 4.418179 6.232023 5.260416 3.882733 3.216370 5.510099 4.388890 5.742116 3.385519 1.104960 5.780548 6.761063 5.998604 5.078669 7.995123 6.528202 4.795929 6.998833 4.394385 3.277058 3.669144 1.787752 1.792016 0.000000 5.398613 2.517092 7.360262 4.424301 7.165919 3.869323 6.582858 3.174936 7.111323 5.847235 6.253809 5.721644 1.105282 3.404434 7.228016 9.187965 5.157224 4.538599 7.739209 8.665509 6.402889 7.292387 5.931767 5.700216 5.252186 6.800357 0.000000 4.473575 2.512749 7.010907 5.415157 7.529143 3.136883 5.888718 3.865986 7.094910 6.517903 4.873332 5.001165 1.105076 3.425918 7.029617 8.709544 6.393925 5.713887 8.034186 9.160075 5.016195 5.922091 4.382989 5.322164 4.459127 5.986917 1.791473 0.000000 4.310882 2.505818 6.679059 4.366007 6.491244 3.163307 5.700507 3.129794 6.359768 5.450917 5.240442 4.208363 1.105090 4.119269 7.006505 8.380674 5.675283 4.240027 6.716084 8.210626 5.672068 6.168006 4.856143 4.258860 3.584598 5.245522 1.788762 1.790305 0.000000 5.495034 2.514236 6.259038 4.387748 6.745565 3.860049 5.956047 3.148320 6.415115 5.516528 6.334758 6.639381 3.429197 1.105150 5.312582 8.083912 4.252590 5.647693 8.038701 7.761182 5.996461 7.375548 6.473084 6.565205 6.691061 7.665865 3.287765 3.778023 4.416361 0.000000 4.463847 2.500983 4.719248 4.405085 5.856500 3.118007 4.536904 3.155146 5.183154 5.000202 5.319741 5.896274 4.117786 1.105055 3.624379 6.461922 4.515037 5.997495 7.299474 6.806830 4.876561 6.255402 5.733583 5.861346 6.214168 6.803929 4.409566 4.411629 4.950615 1.790507 0.000000 4.631320 2.513161 5.905941 5.418093 7.190787 3.152855 5.233422 3.868177 6.460205 6.272617 5.003093 6.074009 3.404604 1.104855 5.092530 7.600467 5.710888 6.656308 8.384135 8.371586 4.504935 6.057007 5.105726 6.289098 6.122774 7.002471 3.707004 3.284531 4.409932 1.793180 1.787041 0.000000 4.078742 3.852102 2.500889 4.352766 4.116728 3.614124 3.180330 3.743802 3.131146 3.968579 5.290221 5.389701 5.748768 3.571576 1.104822 4.116896 4.707382 6.146981 5.769384 4.769713 4.998023 5.877329 6.095068 5.148478 6.127007 6.043103 6.262490 6.207278 6.208621 4.249393 2.629512 4.215077 0.000000 4.417421 5.143279 2.513545 6.085298 5.252294 4.450188 3.156170 5.372774 3.880148 5.521180 5.126325 5.954843 6.969840 4.707573 1.104976 3.437640 6.482113 7.819861 6.769205 5.734204 4.635670 5.483576 6.093463 5.939226 6.796928 6.364989 7.611078 7.214610 7.438365 5.521345 3.739508 5.007513 1.789293 0.000000 5.257243 5.595552 2.520461 5.461296 4.216772 5.202740 3.889493 5.262163 3.214658 4.605235 6.403744 6.410586 7.485974 5.323518 1.105343 3.409214 5.654677 7.244122 5.937912 4.227322 6.116162 6.746527 7.349915 6.082021 7.311281 6.845393 8.001397 7.966336 7.861707 5.922913 4.317607 5.929176 1.790876 1.791536 0.000000 4.743729 7.094426 2.506648 7.670234 5.466357 5.817933 3.115948 7.190683 3.869097 6.562713 5.255551 5.647711 8.698331 7.379226 3.440342 1.104541 8.594372 9.036833 6.286815 5.951237 5.202116 4.940070 6.347959 5.704446 6.704845 5.455801 9.565718 8.922750 8.794963 8.324375 6.626404 7.637831 4.434208 3.331831 3.758065 0.000000 4.605017 7.097457 2.493072 7.163261 4.508700 5.833010 3.133380 6.925745 3.110718 5.866221 5.491786 4.890635 8.567329 7.793905 4.116722 1.104301 8.329159 8.262912 4.894223 5.139670 5.780668 5.130854 6.486040 4.751420 5.990586 4.554037 9.444231 8.923455 8.450155 8.700827 7.166431 8.198909 4.940812 4.433913 4.397050 1.787895 0.000000 5.534118 7.400401 2.513593 7.158919 4.479713 6.394237 3.860820 7.080257 3.205091 5.795547 6.509878 6.140198 9.092628 7.746052 3.404308 1.104951 7.950619 8.525556 5.400513 4.512307 6.549863 6.326122 7.563147 5.865933 7.235813 6.035713 9.849995 9.516941 9.138161 8.551562 6.925461 8.231936 4.394839 3.746897 3.262244 1.792859 1.790333 0.000000 7.188612 4.419501 7.003178 2.514825 5.505832 5.840406 7.346931 3.169920 6.210621 3.859571 8.728940 7.537619 5.155017 4.528820 6.368230 8.773224 1.105168 3.404833 6.672394 6.077453 8.748687 9.615919 8.971115 6.889693 7.664621 8.552375 4.697197 6.124385 5.515281 3.938938 4.635356 5.570574 5.378650 7.145479 6.493499 9.441468 9.242142 8.917567 0.000000 7.559067 5.413478 6.717330 2.511048 4.592026 6.513630 7.407046 3.863154 5.644646 3.126660 9.277293 7.727736 6.393920 5.707504 6.231966 8.294066 1.104793 3.422685 5.779064 4.752177 9.372157 10.029287 9.664467 6.898947 8.029589 8.623748 6.126490 7.417506 6.568102 5.337331 5.548168 6.806309 5.437245 7.170807 6.117889 9.097348 8.717803 8.256560 1.792055 0.000000 6.590392 4.363774 5.712238 2.499673 4.517517 5.440344 6.358741 3.125019 5.042769 3.140454 8.159138 7.173417 5.676546 4.235766 4.870075 7.386892 1.104428 4.115538 6.055654 4.821994 8.086491 8.955856 8.609451 6.519245 7.548056 8.097262 5.519032 6.569415 6.091903 3.921198 3.910306 5.321176 3.964925 5.688034 4.834174 8.039595 7.972751 7.416721 1.789853 1.788127 0.000000 7.060302 5.421985 7.150269 2.514565 4.476847 6.285756 7.378377 3.870256 5.752217 3.167557 8.839810 6.441360 5.715669 6.652223 7.481755 8.668035 3.395407 1.104995 4.528761 5.441381 9.298827 9.504186 9.000193 5.509828 6.466280 7.273563 5.576500 6.811635 5.326037 6.525023 6.848510 7.638198 6.781464 8.462962 7.683497 9.571660 8.699448 8.873399 3.698585 3.273573 4.399509 0.000000 6.587720 4.387437 7.356384 2.516629 5.368791 5.522275 7.246100 3.148300 6.251662 3.867813 8.186082 6.134149 4.251407 5.645540 7.545592 9.060511 3.433071 1.105050 5.577216 6.604247 8.597539 8.986589 8.176158 5.423922 5.931239 7.108397 3.943207 5.336670 3.914679 5.431297 6.101734 6.528353 6.690758 8.388626 7.942756 9.829662 9.153832 9.430233 3.294695 3.782071 4.419197 1.791762 0.000000 5.664505 4.419482 6.385408 2.504558 4.235857 5.022888 6.253641 3.165838 5.133448 3.129937 7.372417 4.846315 4.532212 6.006490 6.993417 7.921459 4.116414 1.104845 4.022099 5.718440 7.946512 8.014164 7.441117 3.994199 4.747065 5.698710 4.655849 5.565535 3.926567 6.111815 6.317216 6.861816 6.332605 7.886383 7.426739 8.752534 7.846464 8.330675 4.411810 4.407034 4.947613 1.788652 1.788810 0.000000 6.386645 6.742137 5.520067 4.396363 2.514578 6.595792 6.088017 5.432314 3.858441 3.161595 8.199516 5.402848 7.600726 8.110560 6.643706 6.287276 5.737578 4.257707 1.104911 3.427652 8.827156 8.420713 8.666817 4.314610 5.932634 5.686806 8.017643 8.512356 7.067837 8.477911 7.917057 9.005748 6.535206 7.671175 6.717919 7.347876 5.958611 6.361049 6.612064 5.578287 6.179537 4.029900 5.337296 3.837288 0.000000 4.793979 5.691350 4.536037 4.249397 2.503622 5.229826 4.692467 4.726990 3.107326 3.184137 6.539846 3.647127 6.502260 7.217243 5.925224 5.397579 5.936300 4.258129 1.104953 4.114779 7.254485 6.725442 6.971316 2.582868 4.221972 3.901612 7.113953 7.286159 5.918679 7.760183 7.096944 7.976179 5.837098 6.833750 6.271852 6.355958 4.977573 5.766869 6.733031 6.108585 6.288038 4.480906 5.244531 3.555275 1.789913 0.000000 5.850728 7.046653 4.620103 5.351774 2.511983 6.481546 5.252741 6.022224 3.165276 3.880514 7.519885 4.935456 8.098992 8.346926 6.070313 4.939045 6.745518 5.609538 1.104974 3.392694 8.156552 7.533791 8.126697 3.989334 5.703085 4.928288 8.707932 8.869030 7.609627 8.909161 8.020412 9.131736 6.245670 7.000188 6.162753 5.995352 4.431403 5.025603 7.693304 6.731239 6.945791 5.603657 6.677642 5.091688 1.792567 1.786688 0.000000 7.491943 7.342698 5.329333 4.634837 2.512850 7.429123 6.623880 5.900434 3.878093 3.157993 9.296040 7.300702 8.716438 8.026012 5.674842 6.000060 4.953621 5.446566 3.399980 1.104906 9.576960 9.595028 9.997259 6.311218 8.042772 7.699707 8.981910 9.650567 8.577488 8.244348 7.481537 9.027678 5.659798 6.753811 5.217145 7.043477 6.152245 5.581222 6.030599 4.501788 4.967861 5.093151 6.470793 5.666220 3.286820 4.407398 3.696747 0.000000 6.989699 7.567155 4.354150 5.517523 2.513139 7.271693 5.819689 6.400793 3.166405 3.858995 8.647559 6.921551 9.098127 8.204988 4.948187 4.550035 6.064003 6.534180 3.418606 1.105122 8.904551 8.776260 9.476231 6.059284 7.832390 7.122827 9.548128 9.906943 8.977240 8.629135 7.532654 9.090332 5.274560 5.934429 4.446726 5.593738 4.678249 3.990309 7.166378 5.854280 5.861623 6.399389 7.584975 6.557512 3.773716 4.404815 3.269150 1.791631 0.000000 6.782717 6.653720 4.213997 4.525698 2.502488 6.668898 5.698508 5.430951 3.172609 3.112541 8.465757 7.041373 8.278527 7.003761 4.146853 4.958738 4.643192 5.875217 4.114187 1.104587 8.565816 8.795656 9.264902 6.209687 7.875235 7.484991 8.595219 9.112970 8.337868 7.287928 6.283024 7.950753 4.217110 5.185514 3.534126 5.887198 5.403377 4.481810 5.739167 4.464214 4.271703 5.805213 6.812801 6.163096 4.414756 4.948430 4.398126 1.786797 1.791450 0.000000 C10H30O5Si5 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 0 0 0 0 0 340.53149999999994 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,6,7,8,9,10,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)/rA:50SiSiSiSiSiOOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1s3;s2s4;s3s5;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2211768 0.2171759 0.1442796 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= 20100 NPrTT= 93170 LenC2= 17372 LenP2D= 48220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.48D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 280 280 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2220.24616996856 -2220.50745270080 -0.261282732244 -2221.24954371477 -0.742091013967 -2221.31204611341 -0.062502398643 -2221.33721138157 -0.025165268164 -2221.33749448537 -0.000283103793 -2221.33749985106 -0.000005365695 -2221.33745965586 0.000040195197 -2221.33746188200 -0.000002226139 -2221.33746173392 0.000000148084 -2221.33746228194 -0.000000548023 -2221.33746229765 -0.000000015707 -2221.33746229943 -0.000000001775 -2221.33746229958 -0.000000000156 -2221.33746229955 0.000000000029 -2221.33746230 15 2.212190602492e+03 -1.054312462040e+04 3.466581132173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033213675. IVT= 294550 IEndB= 294550 NGot= 2818572288 MDV= 1798993914 LenX= 1798993914 LenY= 1798903473 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= 45150 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032933745. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 2.08D+02 3.47D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 6.09D+00 2.21D-01. 150 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 8.89D-03 8.13D-03. 150 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.55D-06 1.18D-04. 70 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.57D-10 8.34D-07. 8 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.71D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 678 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.725 -1.475 234.743 -0.910 0.943 217.320 334.779 -0.231 333.822 -0.642 0.742 332.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4975.400S 2017-04-16T23:33:24.000+02:00 -65.49749 -65.49681 -65.49672 -65.49302 -65.49209 -18.72852 -18.72788 -18.72717 -18.72658 -18.72439 -9.86947 -9.86935 -9.86925 -9.86906 -9.86824 -9.86758 -9.86734 -9.86695 -9.86652 -9.86466 -5.11116 -5.11056 -5.11046 -5.10725 -5.10629 -3.52401 -3.52343 -3.52331 -3.52213 -3.52147 -3.52144 -3.52008 -3.51939 -3.51911 -3.51884 -3.51871 -3.51816 -3.51721 -3.51551 -3.51454 -0.87892 -0.86703 -0.86680 -0.84563 -0.84385 -0.63949 -0.63809 -0.62955 -0.62941 -0.62581 -0.61299 -0.61215 -0.61140 -0.61023 -0.60923 -0.51015 -0.50486 -0.46276 -0.45907 -0.41653 -0.37656 -0.36765 -0.36715 -0.36361 -0.36178 -0.36073 -0.35847 -0.35638 -0.35511 -0.35413 -0.35243 -0.35146 -0.34982 -0.34743 -0.34697 -0.34538 -0.34504 -0.34453 -0.34399 -0.34361 -0.34102 -0.32654 -0.32517 -0.31919 -0.31144 -0.30940 -0.30894 -0.30173 -0.29399 -0.28562 -0.27538 -0.26357 -0.26086 -0.24348 -0.24090 -0.23525 -0.23481 -0.22275 -0.22163 -0.21846 0.02219 0.03649 0.03754 0.05819 0.06098 0.06373 0.06710 0.07232 0.07554 0.07797 0.08689 0.09346 0.10251 0.10385 0.10900 0.11548 0.11872 0.12831 0.12966 0.13131 0.13474 0.14164 0.14266 0.14451 0.14825 0.14869 0.15460 0.15784 0.15912 0.16024 0.17044 0.17090 0.17475 0.17632 0.17791 0.18111 0.18283 0.18710 0.18946 0.19391 0.19748 0.20282 0.20445 0.20838 0.21122 0.21337 0.21381 0.21572 0.21971 0.22266 0.23789 0.24290 0.24857 0.25324 0.25608 0.26778 0.26978 0.27553 0.28127 0.28748 0.29369 0.29516 0.29531 0.29794 0.29978 0.30215 0.30510 0.30800 0.30865 0.31480 0.31989 0.32830 0.33095 0.34252 0.34671 0.34990 0.36720 0.37494 0.38424 0.38950 0.39085 0.39579 0.39681 0.41268 0.43209 0.45575 0.46170 0.49747 0.50377 0.52154 0.52413 0.54026 0.55013 0.57353 0.57691 0.60117 0.60797 0.62072 0.64624 0.66724 0.75588 0.76293 0.78419 0.80885 0.83008 0.84593 0.85328 0.86362 0.87128 0.87722 0.88367 0.89349 0.89958 0.90731 0.91075 0.92164 0.92929 0.96038 0.98629 0.99409 1.00636 1.01063 1.02604 1.02795 1.03084 1.03545 1.03896 1.05088 1.05797 1.06174 1.06529 1.06686 1.07179 1.07910 1.08466 1.08967 1.09327 1.10039 1.10833 1.11389 1.13103 1.13617 1.13704 1.14629 1.15058 1.16755 1.17169 1.17867 1.19497 1.20389 1.21402 1.22927 1.24286 1.26789 1.28408 1.43815 1.44793 1.62158 1.63872 1.66763 4.87642 4.89130 4.91107 4.92838 4.93115 4.94223 4.98103 4.98745 5.00977 5.01668 5.03753 5.08007 5.08176 5.08998 5.19971 5.43775 5.54647 5.58822 5.71341 5.74059 22.58918 22.59058 22.59450 22.59661 22.60035 22.60219 22.60326 22.60634 22.61857 22.62137 41.47540 41.47648 41.53675 41.54717 41.54875 142.75308 142.83264 142.87230 143.02792 143.04904 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 46 47 48 49 50 Si Si Si Si Si O O O O O 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 H H H H H H 1.647578 1.663418 1.652019 1.658475 1.661008 -0.995553 -0.961599 -1.009246 -1.003790 -0.993135 -1.055358 -1.070566 -1.058657 -1.056670 -1.068639 -1.056882 -1.054063 -1.054725 -1.057667 -1.060064 0.254248 0.241105 0.233919 0.255791 0.236025 0.241758 0.235746 0.241181 0.247462 0.234322 0.249611 0.241375 0.255263 0.244079 0.233769 0.243556 0.252887 0.232715 0.233444 0.240510 0.250494 0.238125 0.237812 0.247158 0.236875 0.246410 0.241537 0.241304 0.236584 0.249049 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 Si Si Si Si Si O O O O O C C C C C C C C C C 1.647578 1.663418 1.652019 1.658475 1.661008 -0.995553 -0.961599 -1.009246 -1.003790 -0.993135 -0.326085 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