Gaussian 09 GINC-KIMIK2031 CBGUSER 000037115 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.45729999999986 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,13,11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:47SiSiSiSiOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s1;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14969.inp" -scrdir="/scratch/" chk=000037115.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 000037115 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 28 28 28 28 16 16 16 16 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 1 1 1 1 27.9769284 27.9769284 27.9769284 27.9769284 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 10 5 7 14 15 6 8 16 17 7 8 18 19 11 20 21 12 22 23 13 24 25 13 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.6678 1.6666 1.9106 1.9145 1.6714 1.6718 1.8806 1.8859 1.6726 1.672 1.8851 1.8813 1.6719 1.672 1.8812 1.8867 1.5331 1.0962 1.0946 1.5333 1.0952 1.096 1.5361 1.0967 1.0977 1.536 1.0977 1.0967 1.0969 1.0969 1.094 1.0939 1.0935 1.0939 1.0937 1.0938 1.0939 1.0938 1.0939 1.0936 1.0939 1.094 1.094 1.0932 1.094 1.0938 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 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 5 5 5 6 6 9 5 5 5 7 7 14 6 6 6 8 8 16 7 7 7 8 8 18 1 1 2 3 1 1 1 11 11 20 1 1 1 12 12 22 9 9 9 13 13 24 10 10 10 13 13 26 11 11 11 12 12 28 2 2 2 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 3 3 3 39 39 40 4 4 4 42 42 43 4 4 4 45 45 46 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 6 7 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 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 6 9 10 9 10 10 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 2 3 4 4 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 12 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 47 111.0914 111.5583 109.9987 112.1173 111.2066 100.4239 109.7172 110.8381 109.1268 110.934 109.1808 106.9774 109.6198 109.2598 110.6723 109.2434 110.885 107.1059 110.0105 110.8375 109.113 110.7917 109.109 106.9012 143.1423 142.4785 143.3734 143.3002 112.8098 107.9292 109.2448 109.4152 109.9472 107.3275 112.7256 108.7778 107.975 110.0315 109.581 107.5988 113.5287 108.4956 110.0524 108.6787 109.2697 106.569 113.606 109.9994 108.501 109.2181 108.6991 106.5675 113.6414 108.3419 109.7825 108.3466 109.7765 106.6978 110.5028 110.528 110.9292 108.3271 108.2286 108.2352 110.4767 110.3895 110.4954 108.453 108.5023 108.4574 110.4041 110.508 110.503 108.433 108.4417 108.4827 110.8765 110.5396 110.491 108.3104 108.2 108.3355 110.4839 110.9867 110.4873 108.2287 108.3302 108.2342 110.4798 110.4775 110.3761 108.5153 108.4632 108.4634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 6 9 10 5 9 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 7 14 15 5 14 15 5 5 5 7 7 7 15 15 15 5 5 5 7 7 7 14 14 14 8 16 17 6 16 17 6 6 6 8 8 8 17 17 17 6 6 6 8 8 8 16 16 16 8 18 19 7 18 19 7 7 7 8 8 8 19 19 19 7 7 7 8 8 8 18 18 18 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 8 8 8 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 1 1 1 4 4 4 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 1 1 4 4 4 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 2 2 2 3 3 3 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 13 24 25 13 24 25 13 24 25 13 26 27 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 11 28 29 11 28 29 11 28 29 63.6622 -62.2308 -172.7678 -64.8343 60.7474 172.289 -71.4856 167.5108 51.1182 163.1886 42.185 -74.2076 45.0386 -75.965 167.6424 72.7566 -49.5634 -166.0534 -163.7406 73.9394 -42.5506 -44.924 -167.2439 76.2661 -68.0818 54.7737 172.3344 69.875 -52.9238 -170.5743 58.7541 178.6542 -61.2834 -179.0979 -59.1978 60.8646 -60.1125 59.7876 179.85 -59.9483 60.0026 179.9709 -179.8635 -59.9127 60.0556 60.0219 179.9728 -60.0589 69.8178 -170.4997 -52.7988 -69.9411 170.3663 52.5491 -60.0102 59.9452 -179.9733 59.9042 179.8597 -60.0589 -179.9303 -59.9749 60.1066 59.842 179.9719 -60.1177 -62.0346 58.0953 178.0057 178.8537 -61.0163 58.8941 -65.0562 57.8201 175.279 64.591 -58.3122 -175.7417 178.626 -61.3112 58.7607 -58.9511 61.1117 -178.8164 59.8223 179.8851 -60.043 -179.9431 -59.8557 60.1 59.836 179.9234 -60.1209 -60.0252 60.0623 -179.982 -57.0901 -178.0191 65.7362 63.0637 -57.8653 -174.11 -179.2999 59.7711 -56.4736 56.8916 -65.8828 177.9006 178.5039 55.7295 -60.4871 -63.38 173.8457 57.6291 64.6889 -174.8389 -58.6756 -174.4851 -54.0129 62.1504 -58.5674 61.9049 178.0681 -64.6464 174.8841 58.7214 58.5568 -61.9128 -178.0754 174.4557 53.9862 -62.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 17391 NPrTT= 81482 LenC2= 15344 LenP2D= 43997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.55D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00037 0.00101 0.00117 0.00147 0.00189 0.00212 0.00323 0.00506 0.00584 0.00702 0.00984 0.01517 0.01845 0.02050 0.03202 0.03298 0.03919 0.04051 0.04444 0.04482 0.04662 0.04762 0.04838 0.04977 0.05211 0.05332 0.05588 0.05646 0.05681 0.05813 0.05878 0.05911 0.05948 0.05949 0.05964 0.05983 0.06012 0.06027 0.06049 0.06085 0.06128 0.06449 0.06623 0.07327 0.07723 0.07879 0.07957 0.08346 0.08399 0.08609 0.08663 0.08723 0.08954 0.09050 0.09617 0.09801 0.11815 0.11913 0.12374 0.13523 0.14237 0.14921 0.15423 0.15464 0.15703 0.15877 0.15934 0.15959 0.15968 0.15993 0.15996 0.16002 0.16005 0.16015 0.16041 0.16062 0.16073 0.16132 0.16273 0.16518 0.16659 0.16789 0.17235 0.17802 0.18712 0.19226 0.19358 0.20353 0.20394 0.20454 0.20684 0.20781 0.20856 0.21320 0.28139 0.28411 0.28961 0.30620 0.33928 0.33960 0.33985 0.34056 0.34069 0.34088 0.34106 0.34142 0.34209 0.34285 0.34307 0.34345 0.34350 0.34355 0.34358 0.34367 0.34369 0.34372 0.34375 0.34376 0.34378 0.34382 0.34401 0.34414 0.34430 0.34516 0.34618 0.34718 0.35850 0.37352 0.37571 0.38982 0.39108 0.39489 0.39756 0.39830 RFO step: Lambda=-7.54971761D-08. 1 2 3 0.00190549 0.00000712 0.00000000 0.00000581 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.22521 3.21821 3.58998 3.58632 3.22051 3.22188 3.57519 3.58397 3.22452 3.21982 3.58221 3.57535 3.22285 3.22185 3.58226 3.57531 2.94610 2.09483 2.09132 2.94621 2.09068 2.09473 2.93564 2.09412 2.09689 2.93534 2.09655 2.09413 2.09409 2.09874 2.08751 2.08747 2.08635 2.08781 2.08786 2.08786 2.08758 2.08774 2.08782 2.08645 2.08748 2.08750 2.08783 2.08740 2.08776 2.08751 2.08738 2.08649 1.90990 1.90103 1.89418 1.95238 1.94991 1.85459 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-0.00017 -0.00018 3.22507 3.21845 3.58996 3.58634 3.22044 3.22193 3.57517 3.58399 3.22461 3.21972 3.58215 3.57541 3.22300 3.22165 3.58231 3.57527 2.94611 2.09479 2.09134 2.94619 2.09069 2.09472 2.93566 2.09413 2.09688 2.93535 2.09655 2.09413 2.09410 2.09873 2.08748 2.08747 2.08636 2.08783 2.08784 2.08787 2.08755 2.08775 2.08781 2.08646 2.08749 2.08749 2.08781 2.08742 2.08776 2.08751 2.08740 2.08646 1.91012 1.90092 1.89446 1.95220 1.94944 1.85485 1.90901 1.89072 1.89554 1.88567 1.89589 1.98610 1.90786 1.89587 1.88468 1.89217 1.89506 1.98722 1.90585 1.89174 1.89289 1.89962 1.88548 1.98716 2.74547 2.72533 2.70657 2.75124 1.91426 1.89465 1.93771 1.91752 1.93080 1.86805 1.91753 1.93373 1.89449 1.93209 1.91672 1.86831 1.98442 1.90939 1.90543 1.90380 1.89806 1.85854 1.98466 1.90610 1.90868 1.89799 1.90414 1.85803 1.99513 1.89613 1.90526 1.89671 1.90629 1.85952 1.93777 1.93387 1.92241 1.89236 1.88889 1.88710 1.93598 1.92598 1.93561 1.88682 1.89151 1.88636 1.92701 1.93539 1.93511 1.88661 1.88630 1.89186 1.92243 1.93720 1.93402 1.88851 1.88771 1.89255 1.93623 1.92593 1.93448 1.88779 1.89175 1.88612 1.93490 1.93718 1.92220 1.89242 1.88742 1.88826 0.21831 -1.92080 2.34995 -0.18398 1.92425 -2.28233 -1.27366 2.91428 0.86550 2.89596 0.80071 -1.24807 0.76421 -1.33104 2.90336 1.28011 -0.86025 -2.90695 -2.89557 1.24726 -0.79945 -0.76208 -2.90243 1.33405 0.37801 2.42948 -1.68851 -0.42012 -2.47476 1.64618 1.05823 -3.12102 -1.03376 3.12459 -1.05466 1.03260 -1.05175 1.05218 3.13944 -1.04737 1.04321 3.13298 -3.12216 -1.03158 1.05819 1.05992 -3.13269 -1.04291 -0.35625 1.70532 -2.41488 0.15134 -1.91254 2.20345 -1.04589 1.04472 -3.13593 1.02559 3.11620 -1.06444 3.13673 -1.05584 1.04670 1.03858 3.12974 -1.04955 -1.02825 1.06292 -3.11638 -3.13777 -1.04660 1.05729 -0.20533 1.86167 -2.25604 0.43419 -1.62788 2.48956 -3.12049 -1.02856 1.06014 -1.04954 1.04239 3.13110 1.05467 -3.13659 -1.04788 3.12608 -1.05279 1.03789 1.06239 -3.11648 -1.02579 -1.04973 1.05459 -3.13791 -0.95943 -3.09242 1.16326 1.12182 -1.01117 -3.03868 -3.10268 1.04751 -0.97999 0.95377 -1.16948 3.08685 3.09509 0.97185 -1.05501 -1.12880 3.03114 1.00429 1.15746 -3.00436 -0.98314 -2.98964 -0.86827 1.15294 -0.96932 1.15205 -3.10992 -1.15303 3.00910 0.98701 0.97472 -1.14633 3.11476 2.99457 0.87352 -1.14858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.008772 0.001907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.172569e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 10 5 7 14 15 6 8 16 17 7 8 18 19 11 20 21 12 22 23 13 24 25 13 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.7067 1.703 1.8997 1.8978 1.7042 1.7049 1.8919 1.8966 1.7063 1.7039 1.8956 1.892 1.7055 1.7049 1.8956 1.892 1.559 1.1085 1.1067 1.5591 1.1063 1.1085 1.5535 1.1082 1.1096 1.5533 1.1094 1.1082 1.1081 1.1106 1.1047 1.1046 1.104 1.1048 1.1048 1.1048 1.1047 1.1048 1.1048 1.1041 1.1046 1.1047 1.1048 1.1046 1.1048 1.1047 1.1046 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 5 5 5 6 6 9 5 5 5 7 7 14 6 6 6 8 8 16 7 7 7 8 8 18 1 1 2 3 1 1 1 11 11 20 1 1 1 12 12 22 9 9 9 13 13 24 10 10 10 13 13 26 11 11 11 12 12 28 2 2 2 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 3 3 3 39 39 40 4 4 4 42 42 43 4 4 4 45 45 46 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 6 7 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 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 6 9 10 9 10 10 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 2 3 4 4 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 12 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 47 109.4291 108.9209 108.5288 111.863 111.7214 106.2602 109.3853 108.3177 108.6101 108.0633 108.6023 113.7996 109.3105 108.627 107.9808 108.4153 108.5775 113.8626 109.2092 108.4077 108.4501 108.821 108.0172 113.8618 157.2049 156.2581 155.2107 157.5092 109.6702 108.5464 111.0379 109.8633 110.6329 107.0299 109.8515 110.8029 108.554 110.699 109.819 107.0482 113.6941 109.4016 109.174 109.0775 108.7546 106.4874 113.7126 109.209 109.3589 108.7503 109.097 106.4585 114.3151 108.6394 109.1626 108.6712 109.2225 106.5432 111.0079 110.8133 110.1543 108.4215 108.2235 108.1266 110.9417 110.3372 110.8968 108.1049 108.3787 108.0799 110.4057 110.8956 110.8727 108.0952 108.0749 108.3954 110.145 110.9988 110.8057 108.2047 108.1587 108.4354 110.9202 110.3545 110.8469 108.16 108.3882 108.072 110.8606 111.0048 110.1219 108.4308 108.1388 108.1894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 6 9 10 5 9 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 7 14 15 5 14 15 5 5 5 7 7 7 15 15 15 5 5 5 7 7 7 14 14 14 8 16 17 6 16 17 6 6 6 8 8 8 17 17 17 6 6 6 8 8 8 16 16 16 8 18 19 7 18 19 7 7 7 8 8 8 19 19 19 7 7 7 8 8 8 18 18 18 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 8 8 8 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 1 1 1 4 4 4 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 1 1 4 4 4 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 2 2 2 3 3 3 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 13 24 25 13 24 25 13 24 25 13 26 27 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 11 28 29 11 28 29 11 28 12.6363 -109.9342 134.7847 -10.498 110.3004 -130.7129 -72.8949 167.0701 49.682 166.0119 45.9769 -71.4112 43.8428 -76.1921 166.4197 73.2798 -49.3469 -166.6266 -165.9792 71.3941 -45.8856 -43.7202 -166.347 76.3733 21.4563 139.0202 -96.9233 -23.9071 -141.6306 94.4774 60.5566 -178.9051 -59.2971 178.9637 -60.4979 59.11 -60.335 60.2033 179.8113 -60.2054 59.5767 179.2986 -179.0789 -59.2967 60.4252 60.5224 -179.6954 -59.9735 -20.5977 97.5238 -138.5434 9.1319 -109.1219 126.7031 -59.9508 59.8341 -179.6956 58.7362 178.5212 -61.0085 179.697 -60.518 59.9523 59.4667 179.2849 -60.1704 -58.9485 60.8697 -178.5856 -179.8187 -60.0005 60.5442 -11.8621 106.5631 -129.3478 24.4493 -93.7174 142.2075 -178.8001 -58.9515 60.7397 -60.1289 59.7196 179.4108 60.4073 -179.7442 -60.053 179.1119 -60.3084 59.4795 60.8669 -178.5534 -58.7656 -60.1191 60.4606 -179.7516 -54.9953 -177.2023 66.6281 64.2331 -57.9739 -174.1434 -177.8123 59.9807 -56.1889 54.677 -66.979 176.8904 177.3652 55.7091 -60.4215 -64.645 173.699 57.5683 66.3043 -172.1519 -56.3449 -171.3098 -49.7659 66.0411 -55.5521 65.9917 -178.2013 -66.057 172.4167 56.5596 55.8537 -65.6727 178.4703 171.5851 50.0588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.45729999999986 AuxInfo=1/0/N:18,19,14,15,16,17,13,11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:47SiSiSiSiOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s1;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.168044 0.000000 3.161781 4.449498 0.000000 4.509872 3.174295 3.173945 0.000000 1.667846 1.671447 3.875988 3.897254 0.000000 1.666574 3.877540 1.672618 3.895579 2.749490 0.000000 3.879003 1.671759 3.868987 1.671883 2.733853 3.870373 0.000000 3.879638 3.872779 1.671991 1.671989 3.876663 2.733364 2.739316 0.000000 1.910599 4.030684 4.023835 5.466462 2.962078 2.970782 4.964681 4.963775 0.000000 1.914504 4.606075 4.627269 6.236486 2.937875 2.958230 5.468304 5.483318 2.939275 0.000000 2.876068 4.623745 5.508174 6.684064 3.568135 4.286027 5.898722 6.351577 1.533075 3.148321 0.000000 2.878268 5.073094 5.908112 7.250489 3.551316 4.278245 6.277147 6.715296 3.147175 1.533301 2.571265 0.000000 3.274858 5.509093 6.122559 7.613641 4.152174 4.661318 6.771320 7.091287 2.567134 2.568399 1.536105 1.536035 0.000000 3.945464 1.880624 5.144660 3.943371 2.926918 4.775645 2.928847 4.764641 3.892544 5.507106 4.331481 5.661034 5.598749 0.000000 4.565261 1.885942 6.181046 4.568679 2.901076 5.459349 2.902290 5.456526 5.496493 5.497955 5.687919 5.690449 6.353239 3.027339 0.000000 4.564782 6.186645 1.885062 4.569158 5.468754 2.903643 5.457419 2.902855 5.488610 5.539886 6.933100 6.968371 7.275251 7.021809 7.795247 0.000000 3.918323 5.124965 1.881328 3.939320 4.746656 2.925541 4.749977 2.928770 3.857822 5.508637 5.371400 6.509613 6.269279 5.130565 7.001822 3.029708 0.000000 5.383081 3.972443 3.973648 1.881169 4.900951 4.906155 2.927717 2.926999 5.728609 7.271671 6.934421 8.102116 8.129651 3.823305 5.452155 5.448002 3.820857 0.000000 6.159634 4.571974 4.572491 1.886686 5.417401 5.412238 2.901797 2.901809 7.303798 7.718164 8.492813 8.808349 9.336323 5.504142 5.461345 5.464502 5.507264 3.026884 0.000000 2.478181 4.983052 3.975057 5.973458 3.851940 3.058388 5.718781 5.212629 1.096157 3.226707 2.160811 3.566416 2.834905 4.859990 6.523541 5.171444 3.603988 6.182734 7.795248 0.000000 2.495431 3.745703 3.976871 4.998895 3.127364 3.314608 4.598270 4.718035 1.094603 3.907382 2.166440 4.123097 3.505622 3.201238 5.339526 5.622597 3.481310 4.952503 6.880019 1.764774 0.000000 2.492928 4.691182 4.926350 6.287944 3.078072 3.291526 5.438149 5.568972 3.902961 1.095203 4.120543 2.168158 3.507645 5.901735 5.329194 5.702371 6.102987 7.553001 7.571045 4.254431 4.780634 0.000000 2.482262 5.489018 4.621581 6.728715 3.832064 3.044460 6.188249 5.739463 3.230994 1.096000 3.573065 2.163014 2.841425 6.310398 6.524357 5.227462 5.430109 7.721188 8.207907 3.138222 4.259824 1.768199 0.000000 3.836417 5.434037 6.142704 7.363939 4.550215 5.090461 6.683536 7.053266 2.149395 4.151938 1.096727 3.498050 2.154417 4.810485 6.527583 7.547617 5.686599 7.369002 9.217510 2.459338 2.478975 5.164138 4.421587 0.000000 3.113813 4.068579 5.882915 6.530210 3.253692 4.673090 5.528977 6.458664 2.170124 3.508715 1.097744 2.802661 2.162785 3.695458 4.889275 7.453364 5.852001 6.785991 8.285309 3.069759 2.482264 4.299971 4.190790 1.759119 0.000000 3.115661 4.575385 6.260950 7.112014 3.235021 4.665856 5.933218 6.818638 3.507555 2.169588 2.801726 1.097661 2.161998 5.197468 4.892226 7.486395 6.916818 7.981508 8.610318 4.185123 4.305037 2.478590 3.070580 3.766285 2.585241 0.000000 3.839251 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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 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74951 1.22061 0.89615 1.08495 0.80965 0.16373 1.97414 1.96968 1.97787 0.01100 0.01472 0.00903 0.41982 0.33083 0.47289 0.10318 0.04534 0.15659 0.74950 1.22063 0.89576 1.08576 0.81377 0.13740 1.96983 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0.000000 1.703002 3.965411 1.706344 3.964366 2.783291 0.000000 3.977062 1.704946 3.981889 1.705459 2.782096 3.961901 0.000000 3.956047 3.924157 1.703853 1.704931 3.904626 2.781650 2.780061 0.000000 1.899735 4.431311 4.494522 5.407724 2.936757 2.986427 4.916666 4.968279 0.000000 1.897799 4.517659 4.571634 6.294719 2.927979 2.982299 5.525657 5.522155 3.038026 0.000000 2.834315 4.952485 5.913586 6.618419 3.497929 4.302509 5.819240 6.354900 1.559007 3.217702 0.000000 2.835815 5.023749 5.965653 7.264128 3.496016 4.301562 6.275109 6.738625 3.219840 1.559067 2.610216 0.000000 3.204993 5.656639 6.371571 7.583553 4.078363 4.668771 6.726830 7.104517 2.605815 2.606005 1.553475 1.553315 0.000000 4.522200 1.891908 6.264264 4.528570 2.917248 5.498578 2.913155 5.483714 5.000015 5.603379 5.095517 5.613866 5.986710 0.000000 4.362457 1.896557 5.198112 4.339242 2.926469 4.789574 2.926899 4.714998 5.860862 4.956304 6.282444 5.578185 6.609204 3.173661 0.000000 4.359096 5.256693 1.895625 4.412152 4.800981 2.927678 4.865955 2.921840 5.908746 4.998705 7.147517 6.525263 7.286518 7.121972 5.183616 0.000000 4.513874 6.236320 1.891993 4.484276 5.468661 2.912806 5.478688 2.921779 5.079942 5.704614 6.603140 7.028148 7.114063 7.751301 7.054723 3.174089 0.000000 5.254461 4.395045 4.351310 1.895648 4.800172 4.779407 2.922987 2.930121 5.402473 7.128548 6.616118 7.899314 7.850075 5.016422 5.838389 5.847000 4.870486 0.000000 6.262980 4.494149 4.522032 1.891973 5.471937 5.499091 2.920701 2.912348 7.260140 7.796402 8.435478 8.840468 9.323400 5.630399 4.896207 5.000556 5.614399 3.174076 0.000000 2.485461 5.386601 4.523268 5.947562 3.858863 3.102544 5.711830 5.257790 1.108535 3.355426 2.198583 3.667235 2.893850 6.079706 6.737574 5.965168 4.726568 5.860090 7.791828 0.000000 2.518567 4.284827 4.569259 4.888551 3.104908 3.334068 4.501365 4.699385 1.106677 4.005555 2.207073 4.197201 3.558409 4.668594 5.944344 6.180174 5.072543 4.574246 6.775884 1.781058 0.000000 2.513364 4.423288 4.688159 6.365405 3.087717 3.325758 5.516328 5.601676 4.003582 1.106339 4.193013 2.207716 3.558610 5.659186 4.426397 4.715977 6.043802 7.456568 7.669573 4.389318 4.875603 0.000000 2.483778 5.463288 4.604819 6.829270 3.851242 3.097038 6.286843 5.825997 3.356980 1.108484 3.668887 2.198027 2.896764 6.626870 5.894481 4.977057 5.445064 7.605224 8.334398 3.303233 4.391851 1.780955 0.000000 3.822969 5.852368 6.685526 7.301669 4.494939 5.142348 6.599907 7.089255 2.192332 4.242121 1.108163 3.544125 2.183265 5.792115 7.292789 8.046340 7.148716 7.036874 9.158917 2.516167 2.539867 5.255130 4.548322 0.000000 3.062602 4.356689 6.214287 6.417768 3.139459 4.661952 5.390005 6.412988 2.190459 3.545796 1.109625 2.815436 2.180136 4.196880 5.711352 7.395837 7.126487 6.460658 8.169162 3.106430 2.512963 4.333739 4.256145 1.776865 0.000000 3.068990 4.441162 6.268001 7.076346 3.142831 4.665947 5.876477 6.792452 3.553176 2.190834 2.817553 1.109446 2.179807 4.807074 4.944972 6.811700 7.519995 7.754178 8.585088 4.259507 4.344655 2.511338 3.105906 3.782035 2.567446 0.000000 3.823061 5.952961 6.759066 8.258703 4.492292 5.138217 7.261207 7.653940 4.242573 2.191834 3.544632 1.108167 2.183380 6.542548 6.268564 7.109498 7.790189 8.971260 9.772475 4.543470 5.257803 2.542939 2.512261 4.342400 3.782419 1.776390 0.000000 4.245787 6.368610 7.465406 8.511885 4.905783 5.762401 7.549126 8.138917 3.540106 3.540778 2.177539 2.177813 1.108144 6.437319 7.283565 8.355121 8.209360 8.715658 10.245461 3.841467 4.367571 4.368726 3.844874 2.435364 2.536991 2.534954 2.437806 0.000000 3.512240 6.395494 6.340310 7.963375 4.733859 4.680510 7.306672 7.279250 2.820141 2.823001 2.186181 2.186819 1.110605 6.902620 7.333972 7.253745 6.833515 8.188066 9.722955 2.663166 3.842896 3.846945 2.669504 2.550395 3.095586 3.095867 2.549764 1.778281 0.000000 4.705695 2.509591 6.887884 5.518221 3.164338 5.921459 3.868650 6.310531 5.155162 5.445369 4.935047 5.201022 5.640314 1.104661 3.409648 7.641191 8.409472 6.049326 6.631958 6.259193 4.998944 5.467372 6.520993 5.643968 3.934328 4.260915 6.030581 5.940172 6.645939 0.000000 5.515415 2.506933 6.895554 4.717283 3.869967 6.334593 3.155698 5.909473 6.047682 6.614609 6.187513 6.672176 7.087651 1.104640 3.405520 7.661366 8.408730 5.218816 5.490291 7.111545 5.641191 6.580279 7.640182 6.848895 5.277661 5.833010 7.569789 7.516184 8.006227 1.792126 0.000000 4.511404 2.497520 6.311373 4.521406 3.140666 5.504343 3.134002 5.507990 4.578825 5.783499 4.686132 5.721467 5.804580 1.104049 4.112141 7.429291 7.594628 4.586865 5.822833 5.641898 4.059825 6.040037 6.738092 5.219992 3.807682 5.012818 6.722656 6.239785 6.683313 1.789413 1.788299 0.000000 4.544409 2.513043 5.898039 5.358225 3.171124 5.243747 3.879296 5.630686 6.017299 4.749778 6.187246 5.158354 6.315229 3.411110 1.104820 5.806186 7.747484 6.768148 5.999956 6.917638 6.241441 4.125115 5.745268 7.219067 5.564645 4.418567 5.719078 6.873948 7.104426 3.280199 3.735004 4.406907 0.000000 4.261960 2.504817 4.561376 4.222647 3.156658 4.353403 3.154699 4.257973 5.963417 4.778057 6.560096 5.669620 6.778389 4.113657 1.104848 4.247290 6.451853 5.911669 4.675257 6.708316 6.132271 4.139247 5.580663 7.607919 6.157011 5.220352 6.305517 7.554218 7.367131 4.407628 4.401356 4.945749 1.788848 0.000000 5.382683 2.512453 5.915686 4.534390 3.878436 5.713045 3.172461 5.185019 6.799091 6.059433 7.225550 6.640887 7.636368 3.406053 1.104848 5.844067 7.754503 6.039515 4.713979 7.699833 6.767462 5.521679 6.995116 8.194541 6.581676 5.949769 7.326217 8.273454 8.392407 3.731912 3.270334 4.401544 1.791941 1.788587 0.000000 4.260777 4.648452 2.504802 4.328988 4.377643 3.161507 4.455191 3.145648 5.998817 4.781895 7.092743 6.250050 7.186019 6.539932 4.268817 1.104699 4.114364 5.972363 4.808614 6.234827 6.293478 4.304133 4.958811 8.071345 7.197053 6.387905 6.812157 8.204583 7.298885 7.000682 7.025780 6.991930 4.860170 3.262920 4.908529 0.000000 4.542957 5.968914 2.511544 5.422701 5.266069 3.168281 5.781080 3.874501 6.062328 4.819563 7.231250 6.378341 7.163790 7.815545 5.844969 1.104786 3.410966 6.757380 6.102393 5.978683 6.497207 4.526804 4.585151 8.121416 7.597448 6.809452 6.826239 8.223218 7.001332 8.227456 8.440982 8.116883 6.311837 4.894361 6.598901 1.788589 0.000000 5.378142 5.964886 2.511259 4.606761 5.717330 3.879665 5.330217 3.171154 6.852279 6.102011 8.152462 7.624682 8.359606 7.821674 5.823027 1.104824 3.406125 6.042719 4.827685 6.881834 7.022951 5.804862 6.063593 9.020128 8.386430 7.888098 8.213283 9.434704 8.312212 8.425140 8.253586 8.129315 6.540300 4.858075 6.329525 1.788390 1.792084 0.000000 4.500742 6.254254 2.497507 4.441000 5.459779 3.135849 5.449628 3.143322 4.663701 5.881940 6.211952 7.044897 6.907400 7.570329 7.339745 4.112159 1.104103 4.397829 5.767822 4.265663 4.488156 6.383404 5.670103 6.620795 6.756154 7.521135 7.883724 7.967966 6.632855 8.256658 8.248132 7.260177 8.036290 6.882810 8.033924 4.946056 4.406427 4.401392 0.000000 5.508594 6.869813 2.509535 4.678929 6.305754 3.868707 5.912200 3.172231 6.129327 6.710189 7.664796 8.072475 8.205180 8.416433 7.584359 3.407683 1.104646 5.072870 5.480329 5.806085 6.039661 6.959055 6.465111 8.203944 8.142724 8.525865 8.826965 9.301951 7.936708 9.148949 8.972875 8.285811 8.361086 6.922738 8.176429 4.404241 3.735229 3.272295 1.789231 0.000000 4.694714 6.873228 2.506920 5.482500 5.898891 3.152062 6.320957 3.873280 5.227299 5.569105 6.673509 6.906672 6.980780 8.410171 7.602807 3.408964 1.104659 5.902475 6.630416 4.695391 5.414759 5.935755 5.103443 7.200264 7.325082 7.538686 7.553256 8.068543 6.548382 8.966967 9.145282 8.272146 8.185444 6.950279 8.388476 4.406472 3.278878 3.732403 1.788722 1.792287 0.000000 5.956045 5.404007 4.528123 2.511932 5.710662 5.230369 3.876120 3.174428 6.057701 7.820888 7.373598 8.685293 8.588741 6.117881 6.745571 6.020332 4.669722 1.104832 3.410478 6.348659 5.241472 8.167588 8.178620 7.738076 7.334285 8.636238 9.741165 9.492981 8.815459 7.147574 6.303200 5.682414 7.708549 6.698971 6.935828 6.307690 6.916703 6.058845 4.156319 4.672703 5.737291 0.000000 4.635086 4.299590 4.250126 2.504056 4.370384 4.341037 3.147349 3.162225 4.483556 6.532549 5.687765 7.195733 6.986270 4.817346 5.945578 5.939963 4.663156 1.104605 4.113815 4.917560 3.580446 7.001056 6.979332 6.026274 5.600621 7.108641 8.283575 7.829897 7.296332 5.759645 5.218898 4.228920 6.760944 6.067608 6.308138 6.112443 6.732745 6.297674 4.029995 5.070702 5.597444 1.789283 0.000000 5.971950 4.601218 5.373579 2.510908 5.275350 5.704818 3.169426 3.880909 6.041275 7.828411 7.093780 8.465777 8.399977 4.853456 6.056011 6.781458 5.974643 1.104794 3.406493 6.607589 5.140536 8.134146 8.401884 7.466158 6.793460 8.198505 9.552220 9.183368 8.839834 5.926102 4.863932 4.373680 6.976849 6.290807 6.100846 6.795253 7.726801 6.964335 5.487803 6.156441 7.004220 1.792014 1.788257 0.000000 6.890774 5.487357 4.699678 2.507652 6.304209 5.917235 3.873427 3.158453 7.809607 8.454963 9.091221 9.577357 9.995455 6.645534 5.921804 5.176439 5.466210 3.406426 1.104664 8.218635 7.298765 8.370713 8.883994 9.765476 8.921872 9.413886 10.508507 10.958246 10.301508 7.661901 6.535408 6.749384 7.021825 5.601430 5.778480 5.182974 6.259712 4.806653 5.627328 5.127714 6.508778 3.275627 4.404273 3.728891 0.000000 6.901231 4.696359 5.517082 2.509561 5.909589 6.337684 3.166000 3.867873 7.794487 8.457505 8.862921 9.374319 9.829957 5.502203 5.118783 6.041826 6.615083 3.411393 1.104595 8.417930 7.225191 8.333234 9.085549 9.549025 8.480083 9.009604 10.328761 10.687296 10.318615 6.534915 5.160631 5.690852 6.205446 5.102186 4.740875 5.762875 7.141244 5.905091 6.671317 6.508544 7.647469 3.739681 4.406788 3.276719 1.792197 0.000000 6.288793 4.458308 4.511995 2.497184 5.463268 5.505918 3.145370 3.129782 7.531389 7.626530 8.660348 8.735066 9.391707 5.782733 4.428421 4.571873 5.814243 4.111961 1.104120 8.075991 7.192495 7.348273 8.170644 9.478857 8.385416 8.466502 9.590980 10.319195 9.799173 6.688808 5.641761 6.162459 5.518430 4.052387 4.197225 4.213662 5.667116 4.358855 6.152588 5.684349 6.740789 4.404481 4.945143 4.402986 1.788516 1.789032 0.000000 0.3244054 0.2066793 0.1632588 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= 266 266 266 266 266 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 81482 LenC2= 15275 LenP2D= 43475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.92D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 264 265 265 266 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1892.63744854819 -1892.89249514995 -0.255046601752 -1893.55078581328 -0.658290663338 -1893.57616215749 -0.025376344207 -1893.59382673965 -0.017664582158 -1893.59421601733 -0.000389277678 -1893.59424842348 -0.000032406153 -1893.59425156204 -0.000003138561 -1893.59502851189 -0.000776949854 -1893.59503533147 -0.000006819578 -1893.59503513126 0.000000200210 -1893.59503566408 -0.000000532821 -1893.59503568717 -0.000000023090 -1893.59503569040 -0.000000003221 -1893.59503569067 -0.000000000273 -1893.59503569059 0.000000000082 -1893.59503569068 -0.000000000095 -1893.59503569 17 1.886917986000e+03 -9.105068646906e+03 3.009943819186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02839759e-01 -3.97878213e-02 -1.16314339e+00 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 14 14 14 14 8 8 8 8 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 1 1 1 1 0.052985763 0.011191013 0.002192076 0.006384248 -0.038838487 0.002893231 -0.008036645 0.038073704 0.000524968 -0.039822699 -0.007214773 0.002780740 0.002239915 -0.003678472 0.003023154 -0.000299254 0.004490924 0.004101818 -0.001450706 -0.003154999 0.001796742 -0.002923241 0.002163613 0.001666627 -0.014477628 -0.002727211 0.002497010 -0.017588386 -0.003493622 0.001878273 0.003027635 0.001320993 0.000310189 0.001925456 0.000944792 -0.001941899 0.000010631 -0.005762787 0.000795618 -0.001183207 0.007133601 -0.001500185 -0.001629858 0.008527607 0.002229185 0.001405749 -0.008308925 0.002841817 0.001635712 -0.007105321 -0.000856285 0.007158118 0.001264930 -0.001529267 0.008810529 0.001616268 0.002077414 -0.000064263 0.008052960 -0.001106081 -0.004485495 -0.001219655 -0.009658461 -0.000356591 0.000261660 0.008453027 0.000061557 0.007819092 0.000467932 0.003040863 -0.000522814 -0.007341952 -0.000933291 -0.007334542 0.001296722 -0.001332735 -0.007047687 0.000534789 0.006223066 0.000262476 0.004763543 0.006947887 -0.002717427 -0.001926604 0.000944581 0.008136882 -0.000888530 0.006267913 -0.002368975 -0.001201381 -0.004716952 -0.004414206 -0.002039751 -0.000357661 0.005026317 -0.007734451 0.006282805 -0.002294690 -0.000967685 -0.000455630 -0.000577607 0.006837159 -0.004864294 -0.004392888 -0.001806779 -0.000733074 0.000666269 0.006739411 0.005087900 0.004367806 -0.001068518 -0.006070809 0.002231428 -0.001983343 0.001824284 -0.005191541 -0.007181342 -0.006004117 0.002221715 -0.002334505 0.004848047 0.004398065 -0.001257930 -0.004471484 0.004724230 -0.001527872 0.004758479 0.000794119 -0.007654871 -0.002492772 -0.006124604 -0.001351453 -0.004408759 0.004969838 -0.001419101 -0.002287208 -0.006212491 -0.001220911 -0.000424378 0.000043422 0.006797711 0.052985763 0.008576823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1893.62135216119 -1893.62136828253 -0.000016121336 -1893.62136731847 0.000000964060 -1893.62136852039 -0.000001201921 -1893.62136854131 -0.000000020922 -1893.62136854230 -0.000000000984 -1893.62136854237 -0.000000000076 -1893.62136854238 -0.000000000009 -1893.62136854 8 1.885638289086e+03 -9.008760357096e+03 2.963116492687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.496428 -65.495922 -65.495608 -65.488175 -18.730223 -18.729087 -18.728675 -18.728598 -9.890009 -9.889929 -9.886461 -9.871449 -9.871053 -9.869307 -9.869211 -9.868807 -9.868483 -9.868247 -9.868137 -5.110506 -5.110041 -5.109738 -5.103047 -3.523449 -3.522981 -3.522657 -3.521412 -3.520942 -3.520637 -3.518684 -3.518228 -3.517948 -3.516070 -3.513779 -3.511108 -0.881464 -0.862742 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-0.06259 0.01297 0.00779 -0.05608 -0.00156 0.03086 -0.00867 0.00149 -0.04147 -0.00505 -0.00836 -0.02662 0.08736 0.01239 -0.02836 -0.02318 -0.04639 0.00446 -0.00431 0.02508 0.02165 -0.01033 -0.00029 -0.00005 0.00314 0.04780 0.00268 0.03806 0.00757 -0.00611 -0.00552 0.31522 0.04915 -0.43068 -0.57340 -0.02320 0.02681 -0.01478 -0.01551 0.26701 -0.26546 -0.05204 -0.09709 0.03737 -0.18327 0.10902 0.54836 -0.61918 0.39065 -0.03385 0.41774 -0.30047 -0.37146 -0.13636 0.65892 0.20782 0.15860 0.17870 0.31063 0.60664 -0.23019 0.06217 -0.16869 1.27357 -0.22373 -0.19795 0.20317 -0.23484 0.06558 0.15419 -0.32564 -0.16962 -0.12274 -0.02215 0.13720 -0.25007 -0.04659 -0.17339 0.32048 -0.04004 -0.00430 -0.03393 -0.27459 -0.05354 0.03934 -0.05000 0.06979 0.03316 -0.10553 -0.29286 -0.08897 0.06405 -0.00286 0.06322 0.03523 0.01985 -0.28743 0.25744 0.56734 -0.63356 0.45051 -0.07544 -0.32112 -0.30061 0.03960 -0.15329 -0.22975 -0.14260 0.04809 -0.21216 0.10558 0.08432 -0.42812 -0.01236 -0.27809 0.22164 0.08668 0.09960 -0.05387 -0.04473 0.20065 -0.02078 0.13105 0.01488 -0.07783 -0.20320 0.00903 0.19807 -0.43673 -0.32246 -0.11358 0.08766 -0.95947 -0.50782 0.19252 0.40231 0.25884 0.10319 -0.26948 -0.16173 0.34914 0.14182 0.05524 0.75641 0.38520 0.33556 0.22537 0.52501 0.30297 -0.10316 -0.59439 -0.12751 0.61752 -0.09558 0.24551 0.08306 0.03366 -0.19998 -0.35988 0.94388 -0.52297 -0.22675 -0.13322 0.04510 -0.97250 -0.66339 0.20053 -0.94202 -0.00456 -0.13477 -0.65797 0.33639 -0.10248 0.05206 -0.11326 -0.02457 0.11335 -0.03104 -0.08424 -0.00345 -0.07292 -0.02829 -0.02749 0.07690 -0.04637 -0.00219 0.23998 -0.01625 -0.01852 -0.08232 -0.02341 -0.12065 0.03610 0.04911 -0.00752 -0.00110 -0.02729 -0.05758 0.09405 0.05005 -0.02611 0.06954 0.00454 0.00134 -0.00102 -0.00237 0.00039 0.00017 0.00088 0.00474 -0.02901 0.00475 0.01387 -0.00591 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74953 1.22059 0.89640 1.08525 0.81322 0.17035 1.97289 1.96767 1.97845 0.01185 0.01563 0.00876 0.40021 0.31175 0.47815 0.08834 0.04921 0.13689 0.74951 1.22063 0.89586 1.08635 0.81584 0.14830 1.96847 1.97349 1.97722 0.01522 0.01175 0.00951 0.32049 0.40255 0.46037 0.07845 0.10153 0.12913 0.74951 1.22063 0.89590 1.08626 0.81640 0.14946 1.96802 1.97327 1.97779 0.01547 0.01189 0.00913 0.31425 0.39907 0.46960 0.07749 0.10244 0.12967 0.74951 1.22063 0.89584 1.08645 0.81608 0.14644 1.97406 1.96805 1.97706 0.01141 0.01549 0.00960 0.41113 0.31423 0.45791 0.10402 0.07486 0.12767 1.13207 0.86001 0.88673 0.98498 1.16165 1.11159 1.23547 0.54529 0.49249 0.58485 1.13207 0.86001 0.88773 0.98282 1.10332 1.16844 1.23662 0.48770 0.54294 0.58690 1.13207 0.86003 0.88772 0.98278 1.12248 1.16717 1.21979 0.49668 0.54077 0.57181 1.13206 0.86004 0.88670 0.98275 1.17472 1.11169 1.22482 0.54599 0.49098 0.57693 1.17421 0.81429 0.70031 0.78404 0.87743 0.89024 0.93784 0.16784 0.21898 0.27974 1.17421 0.81430 0.70071 0.78280 0.89650 0.89017 0.92014 0.18242 0.21320 0.26686 1.17432 0.81428 0.72114 0.63081 0.84897 0.89441 0.89768 0.07202 0.16806 0.15944 1.17432 0.81428 0.72117 0.62961 0.87325 0.89798 0.86983 0.13927 0.17206 0.09146 1.17432 0.81428 0.72309 0.63146 0.88630 0.90776 0.85198 0.13042 0.17098 0.05644 1.17415 0.81446 0.70612 0.82328 0.91284 0.93240 0.92042 0.23596 0.27320 0.25826 1.17415 0.81444 0.70529 0.82740 0.91119 0.91191 0.93976 0.23735 0.24185 0.29198 1.17415 0.81445 0.70552 0.82658 0.91197 0.91295 0.93850 0.23592 0.24244 0.29064 1.17415 0.81446 0.70614 0.82385 0.91195 0.93121 0.92260 0.23219 0.27067 0.26290 1.17415 0.81445 0.70533 0.82739 0.91217 0.91121 0.94036 0.24217 0.23618 0.29287 1.17415 0.81446 0.70604 0.82398 0.93445 0.91244 0.91890 0.27776 0.23429 0.25523 0.50614 0.26321 0.50759 0.25360 0.50750 0.25089 0.50622 0.26312 0.51552 0.27693 0.51219 0.27992 0.51233 0.27996 0.51555 0.27674 0.51483 0.29001 0.51232 0.30352 0.50220 0.26023 0.50206 0.25835 0.50213 0.24737 0.50212 0.25797 0.50234 0.25326 0.50201 0.25765 0.50234 0.25295 0.50201 0.25777 0.50202 0.25748 0.50213 0.24748 0.50210 0.25953 0.50206 0.25814 0.50205 0.25876 0.50223 0.25105 0.50201 0.25718 0.50211 0.25880 0.50209 0.25874 0.50213 0.24771 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 Si Si Si Si O O O O 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 H H H H 1.644846 1.635352 1.633751 1.639582 -0.995131 -0.988536 -0.981294 -0.986682 -0.844921 -0.841300 -0.381129 -0.383229 -0.347038 -1.051098 -1.055336 -1.053118 -1.050103 -1.056273 -1.051692 0.230654 0.238814 0.241607 0.230656 0.207553 0.207884 0.207705 0.207709 0.195162 0.184168 0.237570 0.239589 0.250505 0.239908 0.244393 0.240345 0.244712 0.240217 0.240500 0.250389 0.238374 0.239803 0.239187 0.246718 0.240810 0.239089 0.239165 0.250164 0.00000 4.56309274e-02 -4.52423372e-03 1.47355153e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1160 -0.0115 0.0375 0.1224 -140.5660 -141.3629 -143.4550 -0.4015 0.3583 -0.1921 1.2287 0.4317 -1.6604 -0.4015 0.3583 -0.1921 58.7869 1.8457 81.7768 15.6509 2.0195 19.3696 18.2798 -1.0446 36.8340 -2.8733 -5607.4243 -3181.7720 -1619.1686 33.5930 66.3627 43.5193 -4.7755 29.9252 -5.6323 -1458.6661 -1201.8801 -812.1943 3.6177 9.1225 16.4692 0 -1893.6213685 2.737E-9 1.282E-5 0.913489,0.3209487,-1.2344377,-0.2984735,0.2663655,-0.1428208 C01 [X(C11H28O4Si4)] 0.0456309 -0.0045242 0.0147355 @ 0.000003445 -0.000033618 -0.000008534 0.000017175 0.000009701 0.000014199 -0.000006368 -0.000007645 -0.000024108 -0.000022289 0.000045774 -0.000000340 -0.000028173 0.000022206 0.000018555 0.000008303 0.000035355 0.000020348 0.000022140 -0.000056983 -0.000059651 -0.000002222 -0.000015101 0.000015078 -0.000001282 0.000013379 -0.000005821 0.000001496 0.000003289 -0.000000717 0.000005983 0.000005578 0.000015133 0.000004174 0.000018904 0.000001450 -0.000001979 0.000006143 -0.000000345 0.000007584 -0.000004308 0.000017603 0.000000556 0.000013229 0.000004980 -0.000012830 -0.000005310 -0.000003657 -0.000000925 -0.000003543 0.000006361 -0.000008747 -0.000008368 0.000001290 0.000001835 -0.000015618 0.000008883 -0.000000486 -0.000002829 -0.000004420 0.000000212 -0.000005694 -0.000000115 -0.000006365 0.000009445 -0.000001404 -0.000010972 0.000013860 -0.000000166 -0.000002935 0.000005087 -0.000001572 0.000000422 0.000006170 0.000003367 0.000007087 0.000009300 0.000003886 0.000000808 0.000012759 0.000002051 0.000004343 0.000011973 0.000000820 -0.000001933 0.000008699 0.000001449 0.000008840 -0.000001198 -0.000004925 0.000007661 0.000000266 0.000010072 0.000002374 -0.000000916 -0.000000289 0.000014792 0.000005687 -0.000003902 0.000001384 -0.000002031 0.000006181 0.000009979 -0.000005848 0.000008284 0.000004670 0.000000990 0.000000999 -0.000006982 0.000007703 -0.000009037 -0.000006651 -0.000005402 0.000000090 -0.000005829 -0.000007068 -0.000008486 -0.000015460 -0.000015831 -0.000008180 -0.000018614 0.000003546 -0.000011035 0.000008454 -0.000013893 -0.000008986 0.000011239 -0.000014931 0.000004609 0.000001051 -0.000012180 0.000005994 -0.000000654 -0.000013066 -0.000004862 0.000005834 -0.000011910 0.000000052 -0.000000148 -0.000005752 -0.000001178 308.45729999999986 AuxInfo=1/0/N:18,19,14,15,16,17,13,11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:47SiSiSiSiOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s1;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000037115 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C11H28O4Si4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.45729999999986 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,13,11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:47SiSiSiSiOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s1;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17369.inp" -scrdir="/scratch/" chk=000037115-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 000037115 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 28 28 28 28 16 16 16 16 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 1 1 1 1 27.9769284 27.9769284 27.9769284 27.9769284 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000031 0.067543 0.025262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.986082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2266.3841898344 278 616 278 91 91 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 47 47 47 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 0 308.45729999999986 AuxInfo=1/0/N:18,19,14,15,16,17,13,11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:47SiSiSiSiOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s1;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.343661 0.000000 3.336433 4.578447 0.000000 4.596385 3.330916 3.343338 0.000000 1.706706 1.704219 3.946807 3.946900 0.000000 1.703002 3.965411 1.706345 3.964365 2.783292 0.000000 3.977062 1.704946 3.981889 1.705459 2.782095 3.961901 0.000000 3.956047 3.924157 1.703853 1.704930 3.904626 2.781650 2.780061 0.000000 1.899735 4.431311 4.494522 5.407724 2.936757 2.986427 4.916667 4.968280 0.000000 1.897798 4.517659 4.571634 6.294718 2.927979 2.982298 5.525656 5.522155 3.038026 0.000000 2.834316 4.952486 5.913587 6.618419 3.497929 4.302509 5.819241 6.354900 1.559007 3.217702 0.000000 2.835815 5.023750 5.965654 7.264128 3.496017 4.301562 6.275109 6.738625 3.219840 1.559068 2.610216 0.000000 3.204992 5.656639 6.371571 7.583552 4.078363 4.668770 6.726830 7.104516 2.605814 2.606005 1.553475 1.553314 0.000000 4.522200 1.891908 6.264264 4.528570 2.917247 5.498577 2.913154 5.483714 5.000015 5.603379 5.095517 5.613867 5.986709 0.000000 4.362457 1.896557 5.198113 4.339242 2.926469 4.789574 2.926899 4.714999 5.860863 4.956304 6.282444 5.578185 6.609204 3.173661 0.000000 4.359096 5.256693 1.895625 4.412151 4.800981 2.927678 4.865954 2.921840 5.908747 4.998705 7.147517 6.525263 7.286517 7.121971 5.183616 0.000000 4.513874 6.236321 1.891993 4.484276 5.468662 2.912807 5.478688 2.921780 5.079942 5.704614 6.603141 7.028148 7.114063 7.751301 7.054723 3.174090 0.000000 5.254462 4.395045 4.351310 1.895648 4.800172 4.779407 2.922987 2.930121 5.402473 7.128548 6.616119 7.899314 7.850075 5.016421 5.838388 5.846999 4.870487 0.000000 6.262981 4.494150 4.522033 1.891973 5.471937 5.499091 2.920702 2.912348 7.260140 7.796402 8.435479 8.840468 9.323400 5.630399 4.896207 5.000556 5.614400 3.174076 0.000000 2.485461 5.386601 4.523268 5.947562 3.858863 3.102543 5.711830 5.257790 1.108534 3.355425 2.198583 3.667235 2.893849 6.079705 6.737574 5.965168 4.726569 5.860090 7.791828 0.000000 2.518567 4.284827 4.569259 4.888551 3.104908 3.334068 4.501365 4.699385 1.106677 4.005554 2.207073 4.197201 3.558408 4.668594 5.944344 6.180174 5.072543 4.574247 6.775884 1.781058 0.000000 2.513364 4.423288 4.688159 6.365405 3.087718 3.325758 5.516328 5.601676 4.003582 1.106339 4.193013 2.207717 3.558610 5.659186 4.426397 4.715978 6.043803 7.456568 7.669573 4.389318 4.875603 0.000000 2.483778 5.463288 4.604820 6.829270 3.851242 3.097037 6.286843 5.825997 3.356980 1.108484 3.668887 2.198027 2.896764 6.626870 5.894482 4.977057 5.445065 7.605225 8.334398 3.303233 4.391851 1.780955 0.000000 3.822969 5.852368 6.685527 7.301669 4.494939 5.142347 6.599907 7.089255 2.192332 4.242121 1.108162 3.544125 2.183265 5.792115 7.292789 8.046340 7.148716 7.036875 9.158918 2.516167 2.539867 5.255130 4.548322 0.000000 3.062603 4.356690 6.214288 6.417768 3.139459 4.661953 5.390005 6.412989 2.190459 3.545796 1.109625 2.815437 2.180136 4.196881 5.711352 7.395837 7.126488 6.460659 8.169163 3.106430 2.512963 4.333739 4.256146 1.776865 0.000000 3.068989 4.441162 6.268001 7.076345 3.142831 4.665947 5.876477 6.792452 3.553176 2.190834 2.817553 1.109446 2.179806 4.807074 4.944973 6.811700 7.519995 7.754179 8.585089 4.259507 4.344655 2.511338 3.105906 3.782035 2.567446 0.000000 3.823060 5.952961 6.759066 8.258702 4.492293 5.138217 7.261207 7.653940 4.242573 2.191834 3.544633 1.108166 2.183380 6.542548 6.268564 7.109498 7.790189 8.971261 9.772476 4.543470 5.257803 2.542939 2.512261 4.342400 3.782419 1.776389 0.000000 4.245786 6.368610 7.465406 8.511885 4.905783 5.762400 7.549126 8.138916 3.540105 3.540778 2.177538 2.177813 1.108144 6.437319 7.283565 8.355121 8.209360 8.715658 10.245461 3.841466 4.367571 4.368726 3.844874 2.435364 2.536991 2.534953 2.437806 0.000000 3.512239 6.395494 6.340309 7.963375 4.733859 4.680510 7.306672 7.279249 2.820141 2.823001 2.186181 2.186818 1.110604 6.902620 7.333972 7.253744 6.833515 8.188066 9.722955 2.663165 3.842896 3.846944 2.669504 2.550396 3.095586 3.095866 2.549764 1.778281 0.000000 4.705695 2.509591 6.887884 5.518221 3.164338 5.921459 3.868650 6.310531 5.155163 5.445369 4.935047 5.201023 5.640315 1.104661 3.409648 7.641191 8.409473 6.049326 6.631958 6.259194 4.998945 5.467372 6.520993 5.643968 3.934329 4.260916 6.030581 5.940172 6.645939 0.000000 5.515415 2.506933 6.895555 4.717284 3.869967 6.334593 3.155699 5.909474 6.047682 6.614609 6.187513 6.672177 7.087651 1.104639 3.405520 7.661366 8.408730 5.218816 5.490292 7.111545 5.641191 6.580279 7.640182 6.848896 5.277661 5.833010 7.569789 7.516184 8.006227 1.792125 0.000000 4.511405 2.497520 6.311374 4.521407 3.140665 5.504344 3.134003 5.507991 4.578826 5.783498 4.686132 5.721467 5.804580 1.104049 4.112141 7.429291 7.594628 4.586866 5.822834 5.641898 4.059825 6.040037 6.738092 5.219992 3.807682 5.012818 6.722656 6.239785 6.683313 1.789413 1.788299 0.000000 4.544409 2.513043 5.898039 5.358225 3.171124 5.243747 3.879296 5.630686 6.017299 4.749778 6.187246 5.158355 6.315228 3.411111 1.104820 5.806186 7.747484 6.768148 5.999957 6.917638 6.241441 4.125115 5.745268 7.219067 5.564645 4.418568 5.719077 6.873948 7.104425 3.280200 3.735004 4.406908 0.000000 4.261960 2.504817 4.561377 4.222648 3.156659 4.353403 3.154699 4.257973 5.963418 4.778056 6.560096 5.669621 6.778388 4.113656 1.104848 4.247290 6.451853 5.911669 4.675258 6.708316 6.132270 4.139247 5.580663 7.607919 6.157011 5.220352 6.305516 7.554218 7.367131 4.407628 4.401356 4.945749 1.788847 0.000000 5.382682 2.512453 5.915686 4.534390 3.878436 5.713044 3.172460 5.185018 6.799092 6.059433 7.225550 6.640888 7.636368 3.406053 1.104847 5.844066 7.754503 6.039514 4.713978 7.699833 6.767462 5.521679 6.995116 8.194541 6.581677 5.949770 7.326217 8.273454 8.392407 3.731912 3.270335 4.401545 1.791941 1.788586 0.000000 4.260777 4.648452 2.504802 4.328987 4.377644 3.161508 4.455191 3.145648 5.998817 4.781895 7.092744 6.250051 7.186019 6.539932 4.268818 1.104699 4.114364 5.972363 4.808615 6.234828 6.293478 4.304133 4.958811 8.071346 7.197054 6.387905 6.812157 8.204583 7.298885 7.000682 7.025780 6.991930 4.860170 3.262920 4.908529 0.000000 4.542957 5.968915 2.511544 5.422701 5.266070 3.168281 5.781080 3.874501 6.062329 4.819562 7.231251 6.378341 7.163790 7.815545 5.844970 1.104787 3.410966 6.757380 6.102394 5.978682 6.497206 4.526804 4.585151 8.121416 7.597449 6.809453 6.826239 8.223218 7.001331 8.227456 8.440982 8.116884 6.311838 4.894362 6.598900 1.788590 0.000000 5.378142 5.964886 2.511259 4.606761 5.717331 3.879665 5.330217 3.171154 6.852279 6.102011 8.152462 7.624682 8.359605 7.821673 5.823028 1.104824 3.406126 6.042719 4.827686 6.881834 7.022951 5.804862 6.063593 9.020128 8.386431 7.888098 8.213283 9.434703 8.312211 8.425140 8.253586 8.129316 6.540300 4.858076 6.329524 1.788390 1.792083 0.000000 4.500743 6.254254 2.497507 4.440999 5.459779 3.135849 5.449628 3.143322 4.663701 5.881939 6.211953 7.044897 6.907400 7.570329 7.339745 4.112159 1.104103 4.397829 5.767822 4.265664 4.488156 6.383405 5.670103 6.620795 6.756155 7.521136 7.883724 7.967967 6.632856 8.256658 8.248132 7.260177 8.036290 6.882810 8.033923 4.946056 4.406427 4.401392 0.000000 5.508594 6.869813 2.509534 4.678928 6.305754 3.868707 5.912199 3.172231 6.129327 6.710189 7.664796 8.072474 8.205180 8.416432 7.584359 3.407683 1.104646 5.072870 5.480330 5.806084 6.039661 6.959055 6.465111 8.203944 8.142724 8.525865 8.826964 9.301951 7.936707 9.148949 8.972875 8.285811 8.361086 6.922738 8.176428 4.404241 3.735228 3.272295 1.789231 0.000000 4.694714 6.873228 2.506920 5.482500 5.898890 3.152062 6.320956 3.873280 5.227299 5.569104 6.673509 6.906671 6.980779 8.410170 7.602807 3.408965 1.104659 5.902475 6.630416 4.695391 5.414758 5.935755 5.103442 7.200263 7.325082 7.538685 7.553256 8.068542 6.548381 8.966967 9.145282 8.272146 8.185444 6.950279 8.388476 4.406472 3.278878 3.732403 1.788722 1.792287 0.000000 5.956045 5.404007 4.528123 2.511932 5.710662 5.230370 3.876120 3.174428 6.057701 7.820888 7.373599 8.685293 8.588740 6.117880 6.745571 6.020331 4.669722 1.104832 3.410478 6.348659 5.241472 8.167588 8.178620 7.738076 7.334286 8.636238 9.741165 9.492980 8.815458 7.147574 6.303201 5.682415 7.708550 6.698971 6.935827 6.307690 6.916703 6.058845 4.156318 4.672703 5.737290 0.000000 4.635086 4.299591 4.250126 2.504055 4.370384 4.341038 3.147350 3.162225 4.483556 6.532548 5.687766 7.195734 6.986270 4.817346 5.945578 5.939963 4.663157 1.104605 4.113815 4.917560 3.580447 7.001056 6.979333 6.026274 5.600622 7.108641 8.283575 7.829897 7.296332 5.759646 5.218899 4.228921 6.760944 6.067608 6.308138 6.112443 6.732745 6.297674 4.029995 5.070702 5.597444 1.789283 0.000000 5.971951 4.601218 5.373579 2.510908 5.275350 5.704819 3.169426 3.880909 6.041275 7.828410 7.093781 8.465777 8.399977 4.853456 6.056011 6.781458 5.974643 1.104794 3.406493 6.607589 5.140536 8.134146 8.401884 7.466158 6.793461 8.198505 9.552220 9.183368 8.839833 5.926102 4.863933 4.373680 6.976849 6.290808 6.100846 6.795253 7.726801 6.964335 5.487803 6.156441 7.004219 1.792014 1.788257 0.000000 6.890775 5.487357 4.699678 2.507652 6.304209 5.917236 3.873427 3.158454 7.809608 8.454963 9.091222 9.577358 9.995455 6.645534 5.921805 5.176439 5.466210 3.406425 1.104665 8.218635 7.298765 8.370714 8.883994 9.765476 8.921873 9.413887 10.508507 10.958246 10.301508 7.661901 6.535408 6.749385 7.021826 5.601431 5.778480 5.182975 6.259712 4.806653 5.627327 5.127714 6.508778 3.275626 4.404272 3.728891 0.000000 6.901232 4.696360 5.517082 2.509562 5.909590 6.337685 3.166000 3.867873 7.794488 8.457505 8.862922 9.374319 9.829958 5.502203 5.118783 6.041825 6.615084 3.411392 1.104595 8.417931 7.225191 8.333234 9.085550 9.549026 8.480083 9.009605 10.328762 10.687297 10.318615 6.534915 5.160632 5.690853 6.205447 5.102186 4.740875 5.762875 7.141244 5.905091 6.671317 6.508544 7.647469 3.739682 4.406789 3.276720 1.792198 0.000000 6.288793 4.458308 4.511995 2.497184 5.463268 5.505918 3.145369 3.129783 7.531390 7.626529 8.660348 8.735067 9.391707 5.782732 4.428421 4.571872 5.814243 4.111961 1.104121 8.075991 7.192495 7.348273 8.170643 9.478856 8.385416 8.466502 9.590979 10.319194 9.799173 6.688807 5.641761 6.162459 5.518430 4.052387 4.197224 4.213662 5.667116 4.358855 6.152588 5.684349 6.740789 4.404481 4.945143 4.402986 1.788517 1.789032 0.000000 C11H28O4Si4 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 0 308.45729999999986 AuxInfo=1/0/N:18,19,14,15,16,17,13,11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:47SiSiSiSiOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s1;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3244054 0.2066793 0.1632588 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= 17391 NPrTT= 81482 LenC2= 15275 LenP2D= 43475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.92D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 265 265 265 266 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1892.70927721182 -1892.92865062988 -0.219373418056 -1893.56302669993 -0.634376070047 -1893.59609354416 -0.033066844231 -1893.62063143857 -0.024537894411 -1893.62102087536 -0.000389436788 -1893.62105895353 -0.000038078176 -1893.62106388438 -0.000004930849 -1893.62146346906 -0.000399584673 -1893.62146900060 -0.000005531545 -1893.62146858865 0.000000411954 -1893.62146921692 -0.000000628273 -1893.62146923030 -0.000000013380 -1893.62146923250 -0.000000002197 -1893.62146923281 -0.000000000309 -1893.62146923285 -0.000000000045 -1893.62146923283 0.000000000025 -1893.62146923 17 1.885637905898e+03 -9.008759634641e+03 2.963116069675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874803. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 1.91D+02 2.80D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 9.36D+00 3.49D-01. 141 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 3.08D-02 1.59D-02. 141 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 8.29D-06 1.75D-04. 65 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 9.35D-10 3.67D-06. 7 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.02D-13 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 636 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.814 -2.948 207.290 -2.111 0.495 200.603 317.664 -1.817 313.512 -1.880 0.106 311.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4968.400S Thu May 4 17:34:36 2017 -65.49643 -65.49593 -65.49562 -65.48818 -18.73023 -18.72909 -18.72870 -18.72862 -9.89001 -9.88993 -9.88646 -9.87144 -9.87104 -9.86930 -9.86921 -9.86880 -9.86848 -9.86825 -9.86814 -5.11051 -5.11004 -5.10975 -5.10305 -3.52345 -3.52298 -3.52267 -3.52142 -3.52094 -3.52064 -3.51869 -3.51823 -3.51796 -3.51608 -3.51378 -3.51111 -0.88147 -0.86274 -0.86197 -0.84098 -0.72105 -0.66011 -0.64014 -0.63273 -0.62922 -0.61264 -0.61212 -0.61165 -0.61058 -0.53443 -0.51590 -0.49645 -0.47620 -0.47065 -0.41939 -0.41119 -0.39144 -0.38149 -0.37155 -0.36533 -0.36346 -0.35914 -0.35653 -0.35454 -0.35211 -0.35000 -0.34906 -0.34696 -0.34573 -0.34479 -0.34341 -0.34041 -0.33451 -0.32411 -0.32024 -0.31688 -0.31486 -0.30929 -0.30313 -0.29763 -0.29564 -0.28287 -0.27605 -0.26666 -0.26032 -0.25942 -0.25602 -0.24752 -0.23660 -0.22427 -0.22154 -0.20712 0.02490 0.03477 0.03679 0.06130 0.06572 0.07514 0.07696 0.07763 0.08052 0.09656 0.10397 0.10582 0.10807 0.11357 0.11492 0.12217 0.12600 0.13532 0.13719 0.14151 0.14553 0.14857 0.15097 0.15392 0.15898 0.16149 0.16271 0.16961 0.17087 0.17651 0.17877 0.18315 0.18617 0.18710 0.19000 0.19254 0.19605 0.19961 0.20496 0.20532 0.20997 0.21238 0.21290 0.21532 0.21650 0.22413 0.22876 0.23995 0.24657 0.25751 0.26025 0.26963 0.27590 0.28103 0.28504 0.28818 0.28984 0.29389 0.29845 0.30003 0.30250 0.30626 0.30858 0.31350 0.31914 0.32145 0.32290 0.32847 0.33168 0.33885 0.36135 0.36778 0.37628 0.37762 0.38499 0.39535 0.40284 0.41653 0.42064 0.43849 0.45958 0.46527 0.46887 0.49461 0.50522 0.51264 0.52281 0.54240 0.55866 0.56727 0.58363 0.58733 0.60184 0.62451 0.64372 0.68698 0.70178 0.78840 0.79364 0.80613 0.82343 0.83150 0.86002 0.86321 0.86764 0.87638 0.88680 0.91237 0.92544 0.93109 0.95653 0.96607 0.96672 0.98496 0.98924 1.00262 1.02216 1.02713 1.03073 1.03249 1.04128 1.04723 1.04902 1.05221 1.06426 1.07199 1.09206 1.09272 1.10296 1.10421 1.11131 1.12068 1.12624 1.12906 1.13812 1.14712 1.15193 1.16144 1.17186 1.18076 1.18698 1.19397 1.19962 1.21014 1.23758 1.31431 1.37164 1.38685 1.47223 1.59081 1.60533 1.67471 4.84427 4.92332 4.92799 4.93745 4.97576 4.99873 5.00170 5.01620 5.03797 5.05937 5.11436 5.19625 5.48723 5.57941 5.60689 5.69823 22.51609 22.58354 22.59081 22.59721 22.59774 22.60021 22.60868 22.61283 22.65374 22.66846 22.67898 41.48031 41.52963 41.54022 41.55396 142.80409 142.87633 142.91675 143.03636 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 Si Si Si Si O O O O 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 H H H H 1.644639 1.635062 1.633549 1.638985 -0.994871 -0.988297 -0.980938 -0.986384 -0.844938 -0.841304 -0.381184 -0.383199 -0.346997 -1.051105 -1.055308 -1.053066 -1.050107 -1.056124 -1.051716 0.230662 0.238830 0.241581 0.230625 0.207559 0.207882 0.207673 0.207708 0.195162 0.184161 0.237566 0.239593 0.250514 0.239907 0.244416 0.240339 0.244726 0.240202 0.240486 0.250396 0.238372 0.239800 0.239169 0.246727 0.240789 0.239100 0.239176 0.250180 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 Si Si Si Si O O O O C C C C C C C C C C C 1.644639 1.635062 1.633549 1.638985 -0.994871 -0.988297 -0.980938 -0.986384 -0.375446 -0.369097 0.034257 0.032182 0.032325 -0.323432 -0.330646 -0.327651 -0.321538 -0.329439 -0.323261 0.00000 4.53847180e-02 -3.04012182e-03 1.56828323e-02 2.27814471e+02 -2.94803465e+00 2.07289596e+02 -2.11144757e+00 4.94655922e-01 2.00603297e+02 -6.5444 -0.0022 -0.0012 -0.0012 1.7554 7.7945 8.5514 17.3807 24.6818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5876 16.7258 24.6279 27.6158 29.0173 44.8947 73.9008 113.2154 121.8374 123.5325 124.6168 128.4238 142.0661 145.5287 146.8743 153.2922 154.8622 165.2819 168.0261 171.1681 173.1579 189.3298 200.3078 213.8804 220.4056 237.5038 245.1122 270.6831 300.6866 309.6115 324.5457 332.1649 340.9314 353.7296 369.3104 379.6123 437.4447 452.8358 469.0606 511.9552 586.4836 635.1973 668.4175 671.4139 675.3127 698.3605 715.2081 715.9525 717.0326 787.4711 793.0078 796.9974 809.8877 810.4860 810.9668 836.9810 838.3401 853.5311 870.9804 874.8808 890.3579 902.9639 903.4938 917.9336 921.8872 924.3992 926.7263 977.5130 1011.8394 1029.1609 1041.6892 1044.0595 1045.2510 1048.3690 1096.2023 1121.4839 1188.1590 1209.5455 1251.7001 1273.4345 1291.2973 1303.0000 1303.6214 1305.0761 1308.3190 1309.2578 1311.7987 1331.2651 1340.1809 1340.7108 1426.9773 1429.1409 1439.0955 1439.3357 1439.6023 1440.3184 1441.8787 1442.0785 1447.0351 1447.5668 1448.9253 1450.6720 1452.7762 1453.0184 1464.9168 1466.7147 1477.3146 2960.4686 2966.0727 2966.9656 2983.2923 2985.8580 2987.6757 2988.6124 2988.9882 2992.1522 2992.2604 2992.6367 3019.2701 3021.4647 3029.7860 3051.3060 3054.6654 3094.1387 3095.0900 3095.1534 3095.5101 3095.7580 3096.3155 3098.1561 3098.6134 3098.8554 3100.9941 3101.2519 3101.7155 3.5373 3.7550 3.6558 4.2958 3.5446 3.6832 4.6452 2.7486 3.5987 1.0379 1.0764 1.0318 1.0564 1.5802 1.5332 1.3818 1.6355 2.4358 2.7497 2.5387 2.6327 2.6915 2.9290 3.1237 4.0580 3.2703 3.0599 4.8277 4.8307 4.4405 3.9074 2.0602 7.1575 5.1810 3.6239 10.1637 4.9145 2.0657 4.7487 3.4178 4.4311 4.0618 1.9182 3.6973 4.0316 3.8741 2.2541 2.2371 2.1808 2.9255 2.5477 1.5570 1.2443 1.2498 1.2484 1.9262 1.9562 2.0832 1.3628 1.4539 1.4248 1.5309 1.5744 2.0340 1.6396 2.1617 1.7752 11.2008 1.5224 1.9858 8.5814 1.1567 8.4860 11.0195 2.6077 1.0764 1.4535 1.5453 1.2349 1.3585 1.1812 1.2185 1.2195 1.2176 1.2043 1.2039 1.2033 1.3503 1.3983 1.4145 1.0870 1.0810 1.0515 1.0516 1.0529 1.0511 1.0535 1.0534 1.0487 1.0487 1.0481 1.0468 1.0468 1.0466 1.0867 1.0823 1.0817 1.0610 1.0627 1.0598 1.0617 1.0615 1.0345 1.0345 1.0345 1.0344 1.0344 1.0344 1.1008 1.0953 1.1023 1.1005 1.1003 1.0983 1.0984 1.0985 1.0985 1.0984 1.0984 1.0983 1.0980 1.0980 1.0983 1.0984 1.0984 0.0001 0.0006 0.0013 0.0019 0.0018 0.0044 0.0149 0.0208 0.0315 0.0093 0.0098 0.0100 0.0126 0.0197 0.0195 0.0191 0.0231 0.0392 0.0457 0.0438 0.0465 0.0568 0.0692 0.0842 0.1161 0.1087 0.1083 0.2084 0.2573 0.2508 0.2425 0.1339 0.4902 0.3819 0.2912 0.8629 0.5541 0.2496 0.6156 0.5278 0.8980 0.9656 0.5050 0.9820 1.0833 1.1132 0.6794 0.6756 0.6606 1.0688 0.9440 0.5827 0.4809 0.4837 0.4838 0.7950 0.8100 0.8941 0.6091 0.6557 0.6655 0.7354 0.7572 1.0098 0.8210 1.0884 0.8982 6.3059 0.9184 1.2393 5.4864 0.7429 5.4625 7.1358 1.8463 0.7976 1.2090 1.3320 1.1399 1.2979 1.1604 1.2189 1.2210 1.2218 1.2145 1.2159 1.2200 1.4100 1.4797 1.4981 1.3041 1.3009 1.2831 1.2836 1.2857 1.2848 1.2905 1.2907 1.2938 1.2947 1.2964 1.2979 1.3017 1.3019 1.3740 1.3718 1.3910 5.4786 5.5083 5.4967 5.5672 5.5756 5.4406 5.4440 5.4453 5.4566 5.4567 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