Gaussian 09 GINC-KIMIK2079 CBGUSER 000156350 EM64L-G09RevD.01 31-Aug-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 310.33789999999976 1 1 AuxInfo=1/0/N:10,22,19,20,18,15,16,17,7,8,6,11,12,21,9,13,14,5,4,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.4/rA:46SSiOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s2s6;s5;s3s7;s3s8;s2;s1s2;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20737.inp" -scrdir="/scratch/" chk=000156350.chk nprocshared=4 mem=3GB #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 000156350 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 32 28 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 14 21 4 9 13 14 11 12 38 6 7 8 10 9 23 24 11 25 26 12 27 28 29 30 31 32 33 34 35 36 37 15 16 17 19 39 20 40 18 41 21 42 22 43 22 44 45 46 1.708 1.7123 1.6663 1.8701 1.8853 1.8669 1.4257 1.4256 0.972 1.5321 1.533 1.5331 1.5273 1.5243 1.0971 1.0967 1.5207 1.0929 1.0961 1.5207 1.0964 1.0951 1.0924 1.0926 1.0916 1.0926 1.0941 1.0949 1.0959 1.0946 1.0951 1.384 1.384 1.3708 1.3949 1.0862 1.3949 1.0867 1.4248 1.0829 1.3776 1.0822 1.3949 1.086 1.3948 1.0861 1.0808 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 9 9 13 11 2 6 6 6 7 7 8 5 5 5 9 9 23 5 5 5 11 11 25 5 5 5 12 12 27 2 2 2 6 6 29 5 5 5 31 31 32 3 3 3 7 7 34 3 3 3 8 8 36 2 2 15 1 1 2 13 13 19 13 13 20 14 14 18 17 17 21 15 15 22 16 16 22 1 1 18 19 19 20 1 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 21 9 13 14 13 14 14 12 38 7 8 10 8 10 10 9 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 15 16 16 2 17 17 19 39 39 20 40 40 18 41 41 21 42 42 22 43 43 22 44 44 18 45 45 20 46 46 91.4922 110.6152 106.0832 113.032 112.7961 104.6679 109.7976 111.3454 118.0795 108.5269 108.5354 107.4003 109.3022 111.4925 111.4796 109.0775 107.5774 107.5825 112.4004 111.6887 108.321 110.7127 109.605 107.0257 108.5446 110.3404 110.6132 110.7127 106.631 107.9852 109.8397 111.978 109.5333 114.9913 105.2485 104.9019 112.0408 111.5597 107.5072 109.2681 110.0039 108.9338 107.8124 109.1747 111.6127 110.6715 107.4705 109.7085 109.4645 112.2625 107.0856 110.6715 109.8589 107.2057 113.2194 109.0545 106.5715 119.1659 119.263 121.5711 115.4114 112.667 131.9217 119.2128 122.4909 118.2956 119.213 122.2608 118.5258 111.7363 124.2837 123.9799 112.0616 124.5827 123.3557 120.0047 120.0121 119.9831 120.0049 120.0127 119.9824 112.0429 120.3398 127.6173 119.9935 119.9977 120.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 21 21 14 14 9 13 14 4 4 4 13 13 13 14 14 14 4 4 9 9 14 14 4 4 9 9 13 13 12 12 12 11 11 11 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 16 16 2 2 15 15 1 1 2 2 13 13 39 39 13 13 40 40 14 14 41 41 17 17 42 42 15 15 43 43 16 16 44 44 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 21 21 4 4 4 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 2 17 18 45 38 38 38 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 1 17 1 17 1 17 7 34 35 8 36 37 9 23 24 9 23 24 9 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 31 32 33 31 32 33 31 32 33 2 29 30 2 29 30 2 29 30 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 19 39 19 39 20 40 20 40 18 41 18 41 22 43 22 43 22 44 22 44 21 42 21 42 1 45 1 45 20 46 20 46 19 46 19 46 -179.9987 -0.0097 0.0001 -179.99 -60.9318 61.7029 -177.9259 56.0736 179.8674 -66.8543 -62.5573 61.2365 174.5149 178.1166 -58.0896 55.1888 -147.5494 32.4388 -26.3074 153.6807 90.0018 -90.01 31.7647 -148.2216 -88.6831 91.3306 149.9923 -29.9941 -62.5196 178.0001 61.9015 62.5175 -63.236 -178.6589 -58.3864 179.4372 62.932 -177.0751 60.7485 -55.7567 62.2745 -59.9019 -176.407 -169.7515 70.5375 -49.4574 -51.548 -171.2589 68.7462 72.1547 -47.5563 -167.5512 169.7443 50.2966 -67.3391 51.5461 -67.9016 174.4627 -72.1642 168.3882 50.7524 165.6979 -76.1301 46.5046 -75.5336 42.6384 165.2731 46.9265 165.0985 -72.2668 -178.1149 61.7683 -58.8239 -58.8945 -179.0113 60.3966 63.0995 -57.0173 -177.6095 57.0345 175.3072 -65.9168 177.3798 -64.3474 54.4286 -61.2615 57.0113 175.7873 -57.0299 66.8148 -174.7273 60.4682 -175.6871 -57.2292 -177.5992 -53.7545 64.7034 179.9834 -0.3483 -0.0045 179.6638 -179.9862 0.2554 0.0017 -179.7567 0.0165 179.9381 -179.9968 -0.0753 0.0012 179.9176 -179.681 0.2354 0.0043 -179.9393 179.7717 -0.1719 -0.0164 179.9799 -179.9383 0.058 0.0092 179.9983 -179.9872 0.0019 0.0047 179.9636 -179.9117 0.0472 -0.0075 -179.9664 179.9362 -0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17766 NPrTT= 87268 LenC2= 15257 LenP2D= 46160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.95D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00208 0.00277 0.00340 0.00404 0.00430 0.00521 0.00666 0.00720 0.01400 0.01657 0.01760 0.01988 0.02100 0.02156 0.02158 0.02163 0.02178 0.02189 0.02219 0.02246 0.02277 0.02302 0.02628 0.02865 0.03621 0.03874 0.03975 0.04279 0.04403 0.04686 0.04777 0.04913 0.04950 0.05192 0.05417 0.05510 0.05683 0.05792 0.05862 0.06058 0.06144 0.06827 0.07316 0.07605 0.08084 0.08284 0.08288 0.08517 0.08922 0.09678 0.10615 0.11528 0.11788 0.12052 0.12579 0.13213 0.13387 0.14042 0.15531 0.15667 0.15822 0.15997 0.16000 0.16002 0.16007 0.16016 0.16035 0.16054 0.16120 0.16180 0.16968 0.17241 0.18933 0.20504 0.20610 0.21485 0.21603 0.21975 0.22018 0.22179 0.22690 0.23637 0.24028 0.24171 0.24490 0.26441 0.28237 0.28808 0.28992 0.29388 0.29745 0.30595 0.30745 0.33210 0.33772 0.34063 0.34106 0.34119 0.34128 0.34213 0.34249 0.34252 0.34276 0.34338 0.34397 0.34536 0.34543 0.34997 0.35152 0.35228 0.35268 0.35271 0.35288 0.35513 0.35703 0.35791 0.35912 0.36861 0.38960 0.40097 0.41192 0.41734 0.42455 0.43407 0.46602 0.46887 0.47008 0.47967 0.49176 0.51589 0.53126 RFO step: Lambda=-2.73516135D-08. 1 2 3 0.00181607 0.00000129 0.00000000 0.00000072 0.00000003 0.00000003 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 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 D133 3.43315 3.38120 3.29282 3.65636 3.58125 3.53128 2.77184 2.77089 1.85736 2.96171 2.91572 2.92423 2.87840 2.88207 2.08809 2.08933 2.90396 2.08276 2.08498 2.90496 2.08425 2.08564 2.08814 2.08876 2.07577 2.07708 2.08053 2.08110 2.09756 2.09779 2.08151 2.69017 2.68836 2.63977 2.67072 2.07425 2.67161 2.07331 2.72243 2.06702 2.61968 2.06376 2.67378 2.06989 2.67249 2.07004 2.05785 2.06995 1.58474 1.71423 1.91879 1.99490 1.94305 1.92963 1.95099 1.92314 2.13058 1.91493 1.87178 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0.00005 0.00001 0.00005 0.00005 0.00003 0.00007 0.00007 0.00002 0.00004 0.00004 0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 -0.00022 -0.00024 -0.00022 -0.00023 -0.00024 -0.00022 -0.00022 -0.00023 -0.00022 0.00013 0.00047 0.00070 0.00018 0.00053 0.00075 0.00019 0.00054 0.00076 0.00000 -0.00003 0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00006 -0.00002 -0.00004 -0.00002 -0.00007 -0.00005 -0.00003 -0.00008 -0.00006 -0.00004 -0.00009 0.00026 0.00025 -0.00005 -0.00006 -0.00033 -0.00045 -0.00002 -0.00014 -0.00006 -0.00004 0.00007 0.00010 0.00010 0.00012 0.00011 0.00013 0.00004 0.00009 0.00016 0.00022 -0.00001 0.00007 -0.00003 0.00005 0.00008 0.00005 0.00000 -0.00002 -0.00008 -0.00010 -0.00010 -0.00012 0.00001 0.00003 -0.00004 -0.00002 3.43291 3.38118 3.29300 3.65629 3.58119 3.53126 2.77187 2.77083 1.85738 2.96172 2.91571 2.92422 2.87845 2.88205 2.08808 2.08933 2.90397 2.08276 2.08497 2.90496 2.08426 2.08564 2.08819 2.08872 2.07577 2.07707 2.08052 2.08109 2.09756 2.09780 2.08151 2.69015 2.68838 2.63978 2.67072 2.07425 2.67161 2.07330 2.72243 2.06700 2.61970 2.06375 2.67379 2.06989 2.67247 2.07004 2.05784 2.06994 1.58478 1.71432 1.91885 1.99474 1.94300 1.92966 1.95102 1.92311 2.13036 1.91494 1.87177 1.91134 1.89081 1.94447 1.92899 2.02302 1.84738 1.83349 1.92390 1.93500 1.89445 1.95407 1.88266 1.85245 1.94773 1.91704 1.90687 1.96398 1.85134 1.87598 1.91253 1.95100 1.90556 1.89185 1.88289 1.85493 1.97028 1.96015 1.89865 1.92354 1.90630 1.89548 1.91000 1.91549 1.91292 1.93349 1.84806 1.93151 1.90300 1.95490 1.88901 1.93536 1.93004 1.84842 1.96049 1.89945 1.88569 2.11634 2.09460 2.07206 2.12877 1.91527 2.23820 2.10502 2.09933 2.07878 2.10617 2.08891 2.08798 1.99799 2.13873 2.14646 1.97731 2.15944 2.14643 2.09559 2.09269 2.09486 2.09474 2.09360 2.09481 1.94942 2.07916 2.25461 2.09277 2.09479 2.09560 -3.10271 -0.00428 0.00364 -3.14020 2.77329 -1.47980 0.73062 0.82676 2.96560 -1.28371 -1.18451 0.95434 2.98821 2.91899 -1.22536 0.80852 3.02918 -0.13328 -1.37329 1.74744 0.79438 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Displacement|RMS Displacement| 0.000046 0.000006 0.008210 0.001816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.760813e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 14 21 4 9 13 14 11 12 38 6 7 8 10 9 23 24 11 25 26 12 27 28 29 30 31 32 33 34 35 36 37 15 16 17 19 39 20 40 18 41 21 42 22 43 22 44 45 46 1.8167 1.7893 1.7425 1.9349 1.8951 1.8687 1.4668 1.4663 0.9829 1.5673 1.5429 1.5474 1.5232 1.5251 1.105 1.1056 1.5367 1.1021 1.1033 1.5372 1.1029 1.1037 1.105 1.1053 1.0985 1.0991 1.101 1.1013 1.11 1.1101 1.1015 1.4236 1.4226 1.3969 1.4133 1.0976 1.4138 1.0971 1.4406 1.0938 1.3863 1.0921 1.4149 1.0953 1.4142 1.0954 1.089 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 9 9 13 11 2 6 6 6 7 7 8 5 5 5 9 9 23 5 5 5 11 11 25 5 5 5 12 12 27 2 2 2 6 6 29 5 5 5 31 31 32 3 3 3 7 7 34 3 3 3 8 8 36 2 2 15 1 1 2 13 13 19 13 13 20 14 14 18 17 17 21 15 15 22 16 16 22 1 1 18 19 19 20 1 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 21 9 13 14 13 14 14 12 38 7 8 10 8 10 10 9 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 15 16 16 2 17 17 19 39 39 20 40 40 18 41 41 21 42 42 22 43 43 22 44 44 18 45 45 20 46 46 90.7987 98.2181 109.9387 114.2993 111.3288 110.5598 111.7834 110.1875 122.0734 109.7173 107.2449 109.5125 108.3356 111.4111 110.5217 115.9118 105.8482 105.0524 110.2245 110.869 108.546 111.9609 107.8678 106.1367 111.5982 109.8362 109.2565 112.5278 106.074 107.485 109.5809 111.7835 109.1806 108.3882 107.8944 106.2588 112.9017 112.3033 108.7893 110.2113 109.222 108.6024 109.4359 109.7497 109.6022 110.7803 105.8875 110.6683 109.0337 112.0077 108.2302 110.8881 110.5819 105.9051 112.3282 108.8305 108.0441 121.255 120.0153 118.7188 121.9686 109.7341 128.2428 120.61 120.2815 119.1056 120.6758 119.6874 119.63 114.4794 122.5386 122.9819 113.2907 123.726 122.9833 120.0688 119.9025 120.0264 120.0198 119.9548 120.0235 111.6965 119.1219 129.1814 119.9062 120.0227 120.0694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 21 21 14 14 9 13 14 4 4 4 13 13 13 14 14 14 4 4 9 9 14 14 4 4 9 9 13 13 12 12 12 11 11 11 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 16 16 2 2 15 15 1 1 2 2 13 13 39 39 13 13 40 40 14 14 41 41 17 17 42 42 15 15 43 43 16 16 44 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 21 21 4 4 4 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 2 17 18 45 38 38 38 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 1 17 1 17 1 17 7 34 35 8 36 37 9 23 24 9 23 24 9 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 31 32 33 31 32 33 31 32 33 2 29 30 2 29 30 2 29 30 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 19 39 19 39 20 40 20 40 18 41 18 41 22 43 22 43 22 44 22 44 21 42 21 42 1 45 1 45 20 46 20 46 19 46 19 -177.77 -0.2502 0.2137 -179.9161 158.9013 -84.7829 41.8668 47.4724 170.0384 -73.4275 -67.7593 54.8067 171.3408 167.3551 -70.0788 46.4552 173.506 -7.7074 -78.743 100.0436 45.454 -135.7594 71.5833 -105.4438 -38.102 144.8709 -162.7287 20.2442 -61.4877 -179.5658 63.369 60.5425 -64.7442 178.4452 -62.5059 174.9845 60.2304 -179.9675 57.523 -57.2312 60.0705 -62.439 -177.1932 -168.2982 68.5405 -48.4598 -51.52 -174.6814 68.3184 70.2588 -52.9026 -169.9028 169.244 49.4355 -67.2599 50.8829 -68.9256 174.3791 -71.4402 168.7513 52.0559 170.6495 -69.0932 50.3946 -67.7883 52.469 171.9567 52.7142 172.9715 -67.5408 -176.2446 64.2873 -59.1629 -56.076 -175.5441 61.0057 64.1372 -55.3309 -178.7812 58.0433 174.1882 -66.0514 179.0706 -64.7846 54.9759 -59.6047 56.5402 176.3006 -56.386 67.913 -172.4931 61.3691 -174.332 -54.738 -177.4538 -53.1549 66.439 178.602 -2.0259 -0.2 179.1721 -178.8138 2.131 0.0034 -179.0518 0.2327 -179.6362 177.5536 -2.3154 0.2084 179.6566 -179.171 0.2772 0.1848 -179.3164 179.2405 -0.2607 -0.0756 179.9876 179.7927 -0.1441 -0.1239 -179.9776 179.8134 -0.0403 -0.0178 179.5088 -179.4653 0.0613 -0.1776 -179.7039 179.3233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.33789999999976 AuxInfo=1/0/N:10,22,19,20,18,15,16,17,7,8,6,11,12,21,9,13,14,5,4,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.4/rA:46SSiOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s2s6;s5;s3s7;s3s8;s2;s1s2;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.023148 0.000000 8.802019 6.851997 0.000000 3.359036 1.666343 7.609851 0.000000 6.154442 4.219183 2.887752 4.802226 0.000000 5.228567 2.868762 4.217050 3.398715 1.532149 0.000000 6.487050 4.646454 2.424003 5.652151 1.532968 2.487990 0.000000 7.529427 5.356700 2.423974 5.698199 1.533075 2.488209 2.500801 0.000000 3.869225 1.870143 5.123843 2.910080 2.489536 1.524338 2.886263 3.835320 0.000000 5.839387 4.618246 3.685653 4.982509 1.527324 2.465723 2.529495 2.529390 2.903722 0.000000 7.796407 6.149719 1.425651 7.091025 2.512302 3.839586 1.520735 2.863751 4.347195 3.118175 0.000000 8.633718 6.671494 1.425603 7.125666 2.512399 3.839745 2.863782 1.520746 4.990463 3.118144 2.354650 0.000000 4.555655 1.885334 7.263942 2.841099 5.043851 3.639226 5.239489 5.899316 3.127958 5.885838 6.738895 7.234156 0.000000 1.708009 1.866938 7.942514 2.948974 5.433033 4.368099 5.557845 6.785956 2.958221 5.538612 6.975173 7.932655 3.069893 0.000000 5.473665 2.830733 6.659810 4.052008 4.903548 3.739223 4.750629 5.681530 3.388898 5.984543 6.161184 6.863235 1.383973 3.838738 0.000000 5.123527 2.832146 8.468020 3.146411 6.219334 4.740498 6.550196 6.933223 4.354635 7.027327 8.041859 8.338725 1.384034 3.840200 2.415914 0.000000 2.569221 2.963802 8.490911 4.224751 6.261287 5.308782 6.073760 7.645579 3.873349 6.469145 7.428633 8.688440 3.571917 1.370781 4.016870 4.313741 0.000000 2.569096 4.153771 9.530213 5.174957 7.307536 6.468063 7.110625 8.758559 4.969655 7.285096 8.370210 9.730565 4.944376 2.314209 5.437729 5.555063 1.424767 0.000000 6.709508 4.135570 7.422926 5.176774 6.012304 4.913865 5.775398 6.576345 4.753096 7.219270 7.072778 7.703184 2.396985 5.058766 1.394907 2.789647 5.053391 6.430637 0.000000 6.427079 4.136576 9.080423 4.503420 7.126247 5.712876 7.327467 7.683650 5.483646 8.104739 8.759872 9.042655 2.397065 5.059891 2.789696 1.394936 5.292427 6.530145 2.415839 0.000000 1.712327 4.250686 9.762768 4.905435 7.344654 6.524678 7.377069 8.800853 5.043823 7.069863 8.617306 9.795215 5.435892 2.449832 6.153781 5.986357 2.324222 1.377554 7.268202 7.127012 0.000000 7.119801 4.653244 8.611103 5.360082 7.036887 5.785692 6.994119 7.525170 5.646727 8.188690 8.331427 8.756282 2.767910 5.570031 2.416100 2.416011 5.610258 6.920343 1.394898 1.394764 7.700032 0.000000 5.336146 3.097134 4.831818 3.044777 2.136913 1.097111 3.431045 2.692084 2.191314 2.659424 4.631232 4.145869 3.985986 4.714328 4.369728 4.854664 5.830257 6.932417 5.496230 5.889173 6.813268 6.164652 0.000000 5.854753 3.121810 4.235148 3.761818 2.136716 1.096750 2.710697 2.649882 2.182235 3.412044 4.044698 4.006587 3.270344 4.743461 3.108495 4.333665 5.541146 6.826755 4.101128 5.092881 7.061196 4.995708 1.778475 0.000000 5.774621 4.334520 3.352372 5.500104 2.160702 2.805196 1.092874 3.448030 2.594236 2.674439 2.136391 3.825423 5.121352 4.901570 4.703200 6.483560 5.311867 6.236041 5.837369 7.347871 6.511806 7.071872 3.779944 3.203354 0.000000 6.777917 4.578573 2.702100 5.680599 2.129678 2.590112 1.096141 2.768640 3.078112 3.442673 2.161714 3.280110 4.764233 5.615568 4.054943 6.046840 6.030282 7.197947 4.916823 6.655580 7.623891 6.172762 3.605989 2.351051 1.799830 0.000000 7.812234 5.320680 2.688469 5.733121 2.124726 2.590614 2.755469 1.096367 4.005780 3.440621 3.265502 2.155554 5.503808 6.868196 5.142192 6.475420 7.653907 8.874456 5.861612 7.060292 9.048580 6.786880 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0.21337 0.51233 0.19819 0.51129 0.20671 0.51159 0.22080 0.51295 0.20065 0.51208 0.18375 0.51295 0.22248 0.50988 0.20960 0.50979 0.21327 0.51160 0.20881 0.51807 0.26031 0.51842 0.26541 0.51140 0.20672 0.48221 0.14010 0.52608 0.25825 0.51788 0.20885 0.51549 0.21404 0.51346 0.21923 0.51997 0.23593 0.51834 0.22923 0.50879 0.20415 0.51801 0.22834 11.4352 1.1609 1.0906 11.5456 -91.4736 -119.9524 -129.6206 11.1822 15.7441 -5.1875 22.2086 -6.2702 -15.9384 11.1822 15.7441 -5.1875 180.2229 -76.3573 -39.6472 -35.5208 20.5883 35.8654 42.4409 -36.8362 -22.9697 9.6252 -7104.4670 -3295.6613 -1055.7383 267.1796 423.8326 151.4975 12.1145 74.4410 -99.8001 -1524.9213 -1369.6897 -792.7698 -184.3941 60.4506 78.4907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.33789999999976 AuxInfo=1/0/N:10,22,19,20,18,15,16,17,7,8,6,11,12,21,9,13,14,5,4,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.4/rA:46SSiOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s2s6;s5;s3s7;s3s8;s2;s1s2;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.222946 0.000000 8.852192 7.018364 0.000000 3.992034 1.742486 7.211012 0.000000 6.056789 4.298651 2.964738 4.404676 0.000000 5.071545 2.816282 4.310444 2.965973 1.567270 0.000000 6.517491 4.897508 2.472321 5.462727 1.542934 2.543360 0.000000 7.395547 5.290583 2.473954 5.052608 1.547437 2.507760 2.505472 0.000000 3.685579 1.934862 5.368331 2.782768 2.621333 1.525125 3.120558 3.920469 0.000000 5.795514 4.807856 3.735089 4.738348 1.523184 2.524116 2.533107 2.523336 3.082052 0.000000 7.870195 6.417012 1.466796 6.861839 2.552555 3.915272 1.536709 2.892497 4.606816 3.134540 0.000000 8.592743 6.713827 1.466294 6.558948 2.565233 3.898474 2.900151 1.537236 5.166824 3.145252 2.405397 0.000000 4.810407 1.895117 7.297093 2.979921 5.062680 3.594370 5.373292 5.780391 3.162676 6.002579 6.868255 7.176836 0.000000 1.816742 1.868674 8.478905 3.034472 5.722903 4.419943 6.162376 6.915679 3.126523 5.913775 7.655788 8.256189 3.116376 0.000000 5.214186 2.901305 7.764423 4.306405 5.807951 4.508182 5.756681 6.631529 3.874518 6.797010 7.210532 7.895806 1.423575 3.549597 0.000000 5.980220 2.883157 7.461439 3.232285 5.437250 3.995984 5.907832 5.786545 4.061978 6.504786 7.308855 7.211115 1.422621 4.299144 2.448813 0.000000 2.639264 2.945318 9.676396 4.069269 7.011098 5.660585 7.342468 8.167389 4.402760 7.287678 8.850102 9.523045 3.533848 1.396907 3.615709 4.668412 0.000000 2.637639 4.200504 10.718783 5.203172 8.025683 6.786326 8.320559 9.279486 5.418226 8.100483 9.778633 10.580594 4.962034 2.386335 4.932014 6.107224 1.440647 0.000000 6.598819 4.221258 8.339358 5.439255 6.746811 5.530097 6.575059 7.375042 5.129143 7.892309 7.925842 8.568647 2.464314 4.906357 1.413286 2.826969 4.778633 6.043185 0.000000 7.219418 4.209601 8.062022 4.636087 6.433710 5.123978 6.711350 6.629106 5.274295 7.644899 8.019173 7.945937 2.464699 5.472925 2.828122 1.413755 5.616393 7.033916 2.448934 0.000000 1.789254 4.404183 10.473492 5.278106 7.736437 6.665010 8.074361 9.072752 5.240796 7.561037 9.452709 10.293806 5.591415 2.567606 5.708431 6.785313 2.361468 1.386273 6.957101 7.864068 0.000000 7.485552 4.741919 8.480418 5.574633 7.026315 5.793517 7.014320 7.375180 5.720957 8.272581 8.306380 8.592918 2.847085 5.724174 2.450134 2.449342 5.664399 7.008073 1.414905 1.414219 7.940513 0.000000 5.182551 2.942610 4.876111 2.419377 2.150155 1.104972 3.467810 2.654333 2.170743 2.726315 4.678794 4.143597 3.890937 4.571952 5.039693 4.058406 5.829138 6.947120 6.063510 5.278613 6.802130 6.165793 0.000000 5.737221 3.030040 4.261201 3.325014 2.139807 1.105624 2.711103 2.639442 2.179399 3.442072 4.057878 4.011644 3.165998 4.781320 4.007969 3.354682 5.862568 7.112211 4.818788 4.294134 7.188579 4.941881 1.794581 0.000000 5.827677 4.666571 3.436063 5.473030 2.153812 2.819956 1.102149 3.454458 2.819346 2.693788 2.196151 3.893489 5.310740 5.642093 5.553952 6.090029 6.799552 7.652189 6.491767 6.959147 7.328880 7.138196 3.806552 3.166449 0.000000 6.801208 4.769814 2.725758 5.450036 2.131721 2.623481 1.103322 2.754854 3.266887 3.446819 2.174733 3.290335 4.848702 6.158484 5.125319 5.281766 7.221198 8.311736 5.769948 5.913166 8.248502 6.136354 3.615093 2.327151 1.798371 0.000000 7.653273 5.171625 2.737810 5.022857 2.134514 2.582828 2.760280 1.102939 4.044136 3.438105 3.298914 2.171637 5.296966 6.916864 6.101383 5.136697 8.064518 9.279571 6.677164 5.812696 9.236566 6.548226 2.821841 2.236945 3.760803 2.549354 0.000000 7.396496 5.345422 3.439656 4.749160 2.153820 2.761020 3.451430 1.103675 4.185554 2.668147 3.880794 2.200096 5.995916 6.969906 7.024692 5.889590 8.246418 9.341667 7.824286 6.826683 9.100273 7.737420 2.442177 3.061384 4.273222 3.756691 1.798457 0.000000 3.962117 2.505710 5.296390 3.744343 2.957691 2.204238 2.873283 4.332052 1.104997 3.551648 4.360084 5.398902 3.296326 3.391445 3.594062 4.364682 4.503906 5.469304 4.793302 5.397594 5.346296 5.576822 3.110903 2.534721 2.329003 2.903681 4.368819 4.829599 0.000000 3.155110 2.482534 5.740407 3.045211 2.910205 2.197104 3.533436 4.300854 1.105322 2.783873 4.869946 5.440657 4.068432 3.168993 4.778520 4.994773 4.539577 5.322283 6.100938 6.273553 4.869539 6.745717 2.550675 3.113508 3.073045 3.970239 4.671704 4.431705 1.797093 0.000000 6.781926 5.896205 3.356962 5.793828 2.163972 3.483714 2.843822 2.707705 4.133351 1.098452 2.863710 2.756405 7.019557 6.988170 7.769670 7.469504 8.359627 9.137609 8.808024 8.547446 8.543869 9.162585 3.676909 4.272836 3.121754 3.847407 3.747286 2.898620 4.481639 3.834176 0.000000 5.073005 4.598908 4.381321 4.812337 2.151881 2.822462 2.705250 3.472168 2.801509 1.099142 3.444407 4.067588 5.933634 5.404877 6.591202 6.659256 6.763217 7.443790 7.774295 7.834651 6.808248 8.332707 3.203164 3.795342 2.398711 3.658031 4.264075 3.710964 3.109268 2.252282 1.793936 0.000000 5.650030 4.679692 4.525930 4.236212 2.145257 2.656233 3.473116 2.806225 3.264706 1.100967 4.142971 3.643900 6.017546 5.793717 6.990985 6.409112 7.183803 7.990788 8.125125 7.632706 7.435939 8.410424 2.397973 3.651771 3.668633 4.246879 3.708238 2.500597 4.011204 2.857768 1.798900 1.797833 0.000000 8.380066 6.977319 2.061232 7.622053 3.494392 4.686431 2.162889 3.870974 5.209808 4.131774 1.101269 3.332194 7.256513 8.128505 7.394457 7.755834 9.235008 10.140057 7.999691 8.338730 9.861236 8.452280 5.560922 4.688406 2.553842 2.474584 4.082314 4.910006 4.747434 5.539929 3.886126 4.268318 5.175047 0.000000 7.892296 6.829056 2.129052 7.188888 2.882786 4.359811 2.207239 3.332851 4.930850 2.886621 1.109981 2.698607 7.532401 7.927576 7.930878 8.048267 9.181480 9.997356 8.762292 8.872269 9.520746 9.203796 5.010527 4.741612 2.541752 3.111754 4.008871 4.131878 4.764469 4.946695 2.320760 3.112351 3.915277 1.791554 0.000000 8.669235 7.143276 2.127625 6.907938 2.916444 4.365139 3.363906 2.211797 5.503619 2.923678 2.708675 1.110100 7.846462 8.558003 8.604845 7.971960 9.883662 10.841609 9.389897 8.817136 10.417548 9.489073 4.511365 4.717932 4.175170 4.021595 3.111343 2.540215 5.792838 5.558282 2.204016 3.843154 3.379891 3.687806 2.526712 0.000000 9.507385 7.425503 2.061191 7.137776 3.501866 4.649686 3.868845 2.160884 6.030322 4.143680 3.332512 1.101486 7.733315 9.065415 8.490796 7.579141 10.302845 11.421948 9.044319 8.198315 11.198981 8.909380 4.767601 4.604004 4.913199 4.056859 2.456479 2.565891 6.303521 6.375264 3.754535 5.118883 4.484503 4.112282 3.686785 1.789718 0.000000 4.201283 2.412702 8.145428 0.982871 5.348923 3.937575 6.442688 5.918995 3.713939 5.595326 7.830022 7.428390 3.474127 3.268472 4.786765 3.578052 4.084008 5.133305 5.856146 4.917487 5.275484 5.911489 3.304070 4.257795 6.440854 6.423746 5.879961 5.512869 4.646666 3.871658 6.633783 5.661890 4.988726 8.602485 8.132980 7.749621 7.956369 0.000000 4.683574 3.036012 7.941895 4.674549 5.943284 4.746476 5.750203 6.969904 3.809955 6.786362 7.197752 8.165394 2.192544 3.200512 1.097645 3.449496 3.197591 4.344360 2.170566 3.925606 5.058908 3.438397 5.381887 4.429484 5.343436 5.234604 6.566172 7.417389 3.328368 4.574242 7.751921 6.408773 7.060191 7.313755 7.835356 8.791262 8.867861 5.182437 0.000000 6.090521 2.994439 7.404284 2.711963 5.275982 3.835749 6.013036 5.462699 4.134804 6.248289 7.369075 6.942861 2.184865 4.542960 3.445205 1.097147 5.067579 6.471794 3.924037 2.176271 7.031215 3.440881 3.605119 3.319077 6.293751 5.501985 4.875989 5.371049 4.684208 4.959663 7.200807 6.525342 5.988269 7.950273 8.041617 7.650755 7.246334 2.961361 4.361288 0.000000 3.698825 3.189290 9.922151 4.304345 7.371229 5.939769 7.662634 8.411559 4.834675 7.840423 9.190543 9.801182 3.166173 2.188943 3.094113 4.164536 1.093818 2.233283 4.048610 4.913818 3.387918 4.867090 6.118258 5.944836 7.213809 7.387265 8.166562 8.516905 4.891407 5.183782 8.920249 7.412158 7.751008 9.534311 9.636230 10.268326 10.507971 4.273018 2.863950 4.688565 0.000000 3.691968 5.157878 11.718577 6.147251 9.067997 7.805153 9.312521 10.307754 6.450798 9.181813 10.773825 11.616443 5.682001 3.412594 5.497683 6.767219 2.239467 1.092093 6.443846 7.554381 2.182379 7.413587 7.973238 8.064215 8.634143 9.250158 10.260132 10.381629 6.444556 6.400299 10.218194 8.518696 9.079438 11.088205 11.019213 11.904593 12.445612 5.998855 4.906413 7.191069 2.642463 0.000000 7.129064 5.078492 8.905752 6.425521 7.486683 6.369675 7.128680 8.176427 5.866981 8.623991 8.416785 9.279306 3.454617 5.523182 2.177292 3.922289 5.243128 6.360479 1.095338 3.441812 7.318299 2.180082 6.996573 5.673630 6.960762 6.304134 7.483153 8.709448 5.367933 6.803358 9.506946 8.426879 8.945187 8.358979 9.263404 10.104144 9.779043 6.848037 2.493279 5.019330 4.502528 6.640162 0.000000 8.126533 5.061207 8.442112 5.188414 6.981585 5.736125 7.352197 6.952051 6.091765 8.219892 8.573985 8.238807 3.455074 6.398307 3.923497 2.178344 6.552753 7.964929 3.441967 1.095418 8.798145 2.179499 5.758240 4.869788 7.722210 6.537132 6.070518 7.065894 6.305274 7.077015 9.076108 8.526454 8.139758 8.929611 9.448985 9.143876 8.352515 5.379282 5.020938 2.503151 5.833193 8.465772 4.347504 0.000000 2.506744 5.431027 11.225320 6.222179 8.513812 7.546277 8.831306 9.887938 6.111692 8.193748 10.143458 11.049493 6.672857 3.627394 6.757694 7.870507 3.418709 2.239435 7.992598 8.952429 1.088965 9.008101 7.673382 8.138933 8.025462 9.086668 10.126148 9.900903 6.195307 5.614590 9.120912 7.373418 8.066451 10.540134 10.120155 11.092671 11.988048 6.189714 6.054075 8.093813 4.402665 2.669757 8.298514 9.885496 0.000000 8.543485 5.837279 9.138356 6.628314 7.929362 6.772129 7.835978 8.176089 6.768629 9.234449 9.043909 9.318399 3.942439 6.777733 3.442374 3.442177 6.626603 7.925373 2.180067 2.179951 8.919861 1.095368 7.153191 5.858090 8.005030 6.890232 7.277525 8.570145 6.575014 7.809191 10.083677 9.325665 9.401208 9.114470 9.993756 10.266648 9.555995 6.932121 4.340175 4.344993 5.764465 8.243130 2.511071 2.511152 9.975535 0.000000 0.2913130 0.1402980 0.1074538 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= 267 268 269 270 270 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 87268 LenC2= 15092 LenP2D= 45417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.12D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 274 274 274 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1552.76888893939 -1552.84617743003 -0.077288490649 -1553.26127995139 -0.415102521357 -1553.27742452096 -0.016144569565 -1553.30659760702 -0.029173086060 -1553.30789692140 -0.001299314385 -1553.30801054995 -0.000113628551 -1553.30804825438 -0.000037704423 -1553.30790824661 0.000140007768 -1553.30791105580 -0.000002809192 -1553.30791026907 0.000000786727 -1553.30791284863 -0.000002579556 -1553.30791295003 -0.000000101396 -1553.30791295326 -0.000000003236 -1553.30791295351 -0.000000000252 -1553.30791295359 -0.000000000081 -1553.30791295 16 1.548545363135e+03 -7.868128146979e+03 2.646783103596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.49894301e+00 4.56720116e-01 4.29064222e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 14 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006938907 0.031210570 0.045806641 -0.025067635 -0.014235158 -0.041262685 0.015623557 -0.020001847 -0.015594483 -0.002137312 0.013287070 0.029792704 -0.002384120 0.002838058 0.005641222 -0.010528009 0.007210990 -0.010273633 0.006805474 0.004462161 -0.003130872 0.000980280 0.003520418 0.000513361 0.007080745 -0.007203307 0.006082133 0.011019262 -0.001484115 -0.003388159 -0.003982768 0.004994178 -0.007305628 0.007129619 -0.005259378 0.011933308 0.020196531 0.038679440 0.009117299 0.024132095 -0.039936017 0.016706760 0.006143395 -0.012280403 -0.014860748 -0.015290221 -0.009379170 0.011904095 -0.004251119 -0.005291143 -0.014732821 -0.004587929 0.002352988 -0.008982218 0.006669329 -0.006919816 -0.012944495 -0.009810184 -0.006967053 0.006671434 -0.019550237 0.024049158 -0.018271008 -0.003051860 -0.011743198 -0.004086563 0.001664017 0.001563060 0.005192340 -0.000291992 -0.004872150 -0.002486778 -0.005502439 0.001540325 0.000558622 -0.001849695 -0.003633071 -0.000865585 -0.001325704 -0.003903729 -0.001017532 -0.000621278 0.000555898 0.005579492 -0.000772284 -0.000877771 -0.006241801 -0.000468054 0.006501039 0.001958378 0.005237536 0.001160864 0.000400339 -0.003249732 0.001382659 0.000043998 -0.002585663 0.000873803 0.002985281 -0.000208649 -0.001977217 -0.004146933 0.000329737 0.010901456 0.001782124 0.002132006 0.009865246 0.005526508 0.002417448 -0.004083372 0.000525587 -0.000503520 -0.005515618 0.012251194 0.005393406 0.005805519 -0.003770313 -0.000825116 0.005358555 0.004692487 -0.000998116 -0.005666349 -0.003302247 -0.003532995 0.001036550 -0.005013821 0.002368352 -0.003446144 -0.005535894 -0.004571210 -0.003234822 0.002951521 -0.002673155 0.004514726 0.000545804 -0.001640699 -0.005753882 -0.001948418 0.045806641 0.011212715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1553.35518988565 -1553.35520200132 -0.000012115674 -1553.35520190124 0.000000100086 -1553.35520207844 -0.000000177202 -1553.35520208476 -0.000000006321 -1553.35520208713 -0.000000002370 -1553.35520208726 -0.000000000133 -1553.35520208734 -0.000000000078 -1553.35520209 8 1.546882740152e+03 -7.776343739791e+03 2.602320441353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.210821 -65.591648 -18.903459 -18.856144 -14.267738 -10.098056 -10.096519 -10.089720 -10.089213 -10.088901 -10.088149 -10.022637 -10.020410 -10.016622 -10.008106 -10.004093 -10.002900 -10.000963 -9.999496 -9.999173 -9.998499 -9.998368 -7.812251 -5.834169 -5.829137 -5.824187 -5.210043 -3.622369 -3.619962 -3.619172 -1.089569 -1.057241 -1.002266 -0.894128 -0.866670 -0.865071 -0.847207 -0.830867 -0.775423 -0.767729 -0.766803 -0.762368 -0.754365 -0.747525 -0.700379 -0.670505 -0.641682 -0.636685 -0.626450 -0.611623 -0.604164 -0.594073 -0.592856 -0.580091 -0.576121 -0.571758 -0.556722 -0.551307 -0.546908 -0.529075 -0.515871 -0.512153 -0.504162 -0.499345 -0.494469 -0.493728 -0.491270 -0.478919 -0.474207 -0.465431 -0.465150 -0.456875 -0.450781 -0.443689 -0.435664 -0.429679 -0.423086 -0.407148 -0.401242 -0.400196 -0.393358 -0.385803 -0.375932 -0.349389 -0.347441 -0.322836 -0.321333 -0.319265 -0.307873 -0.159518 -0.144850 -0.133636 -0.125329 -0.093128 -0.088562 -0.084694 -0.080607 -0.070879 -0.068784 -0.067115 -0.064199 -0.052574 -0.043999 -0.035397 -0.029644 -0.026808 -0.023790 -0.013515 -0.012351 -0.000311 0.003374 0.011880 0.016353 0.022511 0.026869 0.028839 0.033469 0.037725 0.042060 0.045697 0.049980 0.050985 0.054688 0.058693 0.061394 0.066092 0.069218 0.072724 0.082561 0.086054 0.088246 0.092859 0.114795 0.122817 0.128764 0.134533 0.141961 0.149811 0.156528 0.159499 0.162836 0.167692 0.171703 0.177328 0.184064 0.186133 0.190179 0.196638 0.201353 0.205842 0.208189 0.213647 0.219601 0.235803 0.240491 0.245847 0.248664 0.253836 0.262721 0.267454 0.273153 0.278661 0.282853 0.284525 0.289159 0.292535 0.295742 0.301147 0.307526 0.313349 0.320707 0.326746 0.331975 0.336408 0.342899 0.349552 0.350871 0.362036 0.369817 0.372512 0.386764 0.406760 0.415912 0.427500 0.439475 0.453887 0.469357 0.475870 0.493501 0.496696 0.512165 0.526828 0.528369 0.536776 0.552046 0.554817 0.566667 0.570119 0.594587 0.598059 0.613362 0.641741 0.645642 0.673153 0.690126 0.700310 0.730565 0.739139 0.758483 0.773900 0.776403 0.783368 0.788960 0.794833 0.804226 0.820028 0.825832 0.835989 0.846460 0.850123 0.856022 0.865513 0.872866 0.896461 0.903546 0.913904 0.921922 0.935600 0.942934 0.954786 0.966344 0.980017 1.001455 1.007593 1.020630 1.038217 1.054335 1.055322 1.072247 1.089597 1.100527 1.106771 1.139895 1.162484 1.174098 1.214905 1.239963 1.258339 1.302784 1.344779 1.387782 1.413307 1.526199 1.572523 4.887149 4.921238 5.001929 5.012410 5.065750 5.155322 5.536317 7.328157 22.256610 22.292058 22.313092 22.395412 22.406285 22.419406 22.439626 22.455983 22.459426 22.464161 22.490991 22.518806 22.541382 22.560678 22.585501 22.637198 22.683087 31.323504 41.378179 41.393550 142.887336 191.585818 121.095976 92.155849 29.117756 29.119081 22.049789 15.956499 15.956468 15.957884 15.957804 15.955801 15.957566 15.955498 15.955472 15.954267 15.955381 15.954992 15.955212 15.956022 15.954757 15.955818 15.955668 15.955947 18.392202 17.454136 17.460569 17.470013 13.060259 12.093911 12.096208 12.097535 2.128716 2.099399 2.690097 1.709246 1.484472 1.485794 1.484209 1.482684 1.558550 1.631680 1.639148 1.994122 1.548155 1.664478 1.487396 1.396161 1.534078 1.456477 1.176379 1.530653 1.397389 1.489955 1.303042 1.434917 1.521469 1.181693 1.172869 1.184773 1.189036 1.247871 1.170091 1.221441 1.325062 1.428296 1.349546 1.350854 1.376973 1.381228 1.334578 1.194219 1.318534 1.242048 1.359988 1.341047 1.461103 1.294766 1.086996 1.488020 2.065264 1.898080 1.380388 1.808841 1.935620 2.274215 2.000532 1.155432 1.261577 1.483154 1.234225 1.603232 1.400024 1.382603 1.949352 1.882067 1.726162 1.655258 1.599416 1.770919 1.565640 1.694229 1.623757 1.741570 1.550963 1.732979 1.223551 1.018561 1.366170 1.449287 1.406827 1.342286 1.349052 1.583989 1.699472 1.589206 1.519024 1.310642 1.499027 1.525185 1.407390 1.458076 1.228334 1.213651 1.375219 1.246909 1.300878 1.557273 1.486725 1.446734 1.447298 1.441456 1.527071 1.557578 1.325450 1.293323 1.115644 1.188076 1.337125 1.359306 1.536519 1.619098 1.717731 1.231854 1.357448 1.558026 1.346516 1.745549 1.557645 1.552697 1.450708 2.126427 1.356285 1.632527 1.698487 1.589353 1.960576 1.859004 1.460557 1.751121 1.510513 1.795551 1.609894 1.693249 1.665856 1.833284 1.794365 1.537241 1.555516 1.527192 1.773022 1.606805 1.941775 2.020050 2.241377 2.127024 2.046471 2.049151 2.024528 1.725145 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74106 1.22732 0.97815 1.00718 1.09215 0.86718 1.79782 1.79287 1.80457 0.21024 0.21111 0.20985 0.69982 0.63605 0.77801 0.53809 0.37173 0.79567 0.74953 1.22057 0.89648 1.08406 0.82776 0.14208 1.97494 1.97705 1.96950 0.00999 0.00882 0.01332 0.44998 0.47666 0.36474 0.14629 0.06100 0.06346 1.13244 0.85930 0.95460 0.90096 1.27672 1.16950 0.95141 0.43833 0.36016 0.15858 1.13220 0.85978 0.91624 0.95743 1.13772 1.28339 1.05934 0.46925 0.57492 0.38123 1.15951 0.83076 0.82919 0.79506 1.00077 0.98192 0.98859 0.20623 0.14838 0.16372 1.17442 0.81403 0.73464 0.65936 0.69349 0.93938 0.96698 -0.03730 0.16320 0.18648 1.17436 0.81408 0.73875 0.62616 0.92328 0.97540 0.72462 0.06990 0.23347 0.04566 1.17437 0.81406 0.73859 0.62622 0.87235 0.86314 0.88384 0.05011 0.14873 0.15548 1.17417 0.81427 0.69263 0.82703 0.91021 0.90126 0.90794 0.25158 0.20774 0.21988 1.17427 0.81423 0.73649 0.71297 0.97607 0.73932 0.96496 0.19591 0.05680 0.21016 1.17436 0.81416 0.74071 0.63909 0.83613 0.86097 0.90713 0.06891 0.13677 0.16782 1.17436 0.81416 0.74108 0.63418 0.88290 0.97853 0.74219 0.09093 0.23093 0.05648 1.17437 0.81402 0.72584 0.64539 0.78236 0.92734 0.90005 0.23508 0.08021 -0.06558 1.17443 0.81394 0.71450 0.86439 0.92759 0.81194 0.84767 0.11422 0.08942 0.32735 1.17441 0.81400 0.75274 0.56284 0.75973 0.93008 0.91051 0.22314 0.08267 0.11124 1.17442 0.81403 0.75391 0.55012 0.75881 0.90832 0.93201 0.24470 -0.03947 0.22417 1.17444 0.81404 0.75801 0.53797 0.88073 0.94302 0.77129 0.00396 0.13673 0.19251 1.17442 0.81421 0.76007 0.45764 0.92899 0.88154 0.79965 0.14633 -0.05701 0.22169 1.17443 0.81411 0.75619 0.53415 0.76021 0.90770 0.93267 0.23123 -0.02319 0.14596 1.17443 0.81412 0.75596 0.53228 0.75746 0.92603 0.91696 0.21426 0.08968 0.04371 1.17448 0.81414 0.76224 0.64611 0.80566 0.97471 0.80188 0.06716 0.18202 0.26548 1.17444 0.81413 0.75880 0.54703 0.74934 0.94123 0.90343 0.21807 0.12519 -0.01046 0.50539 0.18486 0.51099 0.22166 0.50886 0.22545 0.50944 0.21116 0.50938 0.21502 0.50815 0.22687 0.50724 0.21982 0.50639 0.22364 0.50999 0.23176 0.50778 0.21975 0.50695 0.21888 0.50878 0.21815 0.51182 0.26922 0.51190 0.27228 0.50857 0.21659 0.47123 0.13682 0.51600 0.23279 0.51477 0.22618 0.50975 0.21306 0.50821 0.22645 0.51403 0.24019 0.51415 0.24151 0.50423 0.21262 0.51369 0.23744 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 S Si O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.241138 1.563784 -0.202009 -0.771500 -0.104157 -0.294679 -0.325672 -0.326887 -0.906689 -0.581192 -0.346062 -0.345748 -0.219066 -0.685452 -0.321352 -0.321016 -0.212686 -0.127514 -0.233458 -0.224879 -0.493874 -0.221197 0.309750 0.267355 0.265697 0.279407 0.275603 0.264985 0.272941 0.269970 0.258248 0.272462 0.274171 0.273075 0.218961 0.215818 0.274832 0.391955 0.251209 0.259055 0.277198 0.265338 0.245774 0.244344 0.283152 0.248869 1.00000 3.03409175e+00 8.71716843e-01 4.23003291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7119 2.2157 1.0752 8.0956 -80.3377 -118.8102 -127.6944 7.4606 13.1299 -2.7756 28.6097 -9.8628 -18.7469 7.4606 13.1299 -2.7756 94.0049 -95.8778 22.0956 -48.4243 64.8443 28.0795 29.7752 -48.0802 -7.9587 -5.1336 -7472.3132 -3428.6323 -924.2552 394.0561 93.5804 336.3642 -76.8034 -371.4344 19.1215 -1757.1865 -1314.2111 -808.9915 -123.4203 27.3342 159.7718 0 -1553.3552021 7.868E-9 1.31E-5 21.2706178,-7.3327429,-13.9378749,5.5467858,9.7617793,-2.0635977 C01 [X(C17H24N1O2S1Si1)] 2.9260509 0.4448216 0.4321356 @ -0.000007943 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-0.000001686 -0.000000381 -0.000000576 -0.000006034 -0.000020515 -0.000014846 0.000012908 -0.000013595 -0.000028502 -0.000003895 -0.000000712 -0.000001771 0.000001408 -0.000003029 0.000002776 0.000002124 0.000001539 -0.000001404 -0.000004119 -0.000007563 0.000002993 -0.000002421 -0.000003684 0.000001043 0.000001247 -0.000003481 -0.000003228 0.000000908 0.000003070 0.000000671 -0.000005300 0.000004588 0.000000701 -0.000000200 -0.000001331 0.000005794 0.000006825 0.000007688 -0.000002729 0.000000867 0.000005800 -0.000001251 0.000002088 0.000004744 0.000000233 0.000007289 -0.000001370 0.000002884 -0.000005988 0.000003725 0.000003156 -0.000006124 -0.000003934 -0.000004865 -0.000002723 0.000002543 0.000004662 310.33789999999976 AuxInfo=1/0/N:10,22,19,20,18,15,16,17,7,8,6,11,12,21,9,13,14,5,4,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.4/rA:46SSiOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s2s6;s5;s3s7;s3s8;s2;s1s2;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000156350 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H24NO2SSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.33789999999976 1 1 AuxInfo=1/0/N:10,22,19,20,18,15,16,17,7,8,6,11,12,21,9,13,14,5,4,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.4/rA:46SSiOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s2s6;s5;s3s7;s3s8;s2;s1s2;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-710.inp" -scrdir="/scratch/" chk=000156350-Freq.chk nprocshared=4 mem=3GB #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 000156350 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 32 28 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000668 0.000116 0.095856 0.022194 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.768394e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.7854028837 284 648 284 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 310.33789999999976 AuxInfo=1/0/N:10,22,19,20,18,15,16,17,7,8,6,11,12,21,9,13,14,5,4,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.4/rA:46SSiOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s2s6;s5;s3s7;s3s8;s2;s1s2;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.222946 0.000000 8.852192 7.018364 0.000000 3.992035 1.742486 7.211011 0.000000 6.056789 4.298651 2.964737 4.404677 0.000000 5.071545 2.816282 4.310444 2.965973 1.567271 0.000000 6.517491 4.897508 2.472320 5.462728 1.542933 2.543360 0.000000 7.395548 5.290584 2.473953 5.052609 1.547437 2.507761 2.505472 0.000000 3.685579 1.934861 5.368331 2.782768 2.621333 1.525125 3.120558 3.920470 0.000000 5.795514 4.807856 3.735089 4.738349 1.523184 2.524116 2.533107 2.523335 3.082052 0.000000 7.870195 6.417012 1.466796 6.861839 2.552555 3.915272 1.536709 2.892497 4.606817 3.134540 0.000000 8.592743 6.713827 1.466294 6.558948 2.565233 3.898474 2.900151 1.537236 5.166824 3.145251 2.405397 0.000000 4.810406 1.895117 7.297093 2.979921 5.062680 3.594370 5.373292 5.780392 3.162676 6.002579 6.868256 7.176836 0.000000 1.816743 1.868673 8.478905 3.034472 5.722903 4.419942 6.162376 6.915679 3.126522 5.913776 7.655788 8.256189 3.116375 0.000000 5.214186 2.901306 7.764423 4.306405 5.807951 4.508182 5.756681 6.631530 3.874517 6.797010 7.210532 7.895806 1.423575 3.549597 0.000000 5.980220 2.883157 7.461438 3.232284 5.437250 3.995984 5.907831 5.786545 4.061977 6.504785 7.308855 7.211115 1.422621 4.299143 2.448813 0.000000 2.639264 2.945317 9.676396 4.069269 7.011098 5.660584 7.342468 8.167389 4.402759 7.287678 8.850102 9.523045 3.533847 1.396907 3.615709 4.668412 0.000000 2.637639 4.200504 10.718783 5.203172 8.025683 6.786326 8.320559 9.279487 5.418226 8.100484 9.778633 10.580594 4.962034 2.386335 4.932014 6.107225 1.440647 0.000000 6.598819 4.221258 8.339358 5.439255 6.746811 5.530096 6.575059 7.375043 5.129143 7.892309 7.925842 8.568647 2.464314 4.906356 1.413286 2.826969 4.778633 6.043185 0.000000 7.219417 4.209601 8.062021 4.636087 6.433710 5.123977 6.711349 6.629107 5.274294 7.644898 8.019173 7.945937 2.464699 5.472924 2.828121 1.413756 5.616393 7.033916 2.448933 0.000000 1.789254 4.404183 10.473491 5.278106 7.736437 6.665010 8.074361 9.072752 5.240796 7.561037 9.452709 10.293806 5.591414 2.567606 5.708431 6.785312 2.361468 1.386273 6.957101 7.864067 0.000000 7.485552 4.741919 8.480417 5.574632 7.026315 5.793517 7.014320 7.375180 5.720956 8.272580 8.306379 8.592917 2.847084 5.724173 2.450133 2.449342 5.664398 7.008073 1.414904 1.414218 7.940513 0.000000 5.182552 2.942611 4.876110 2.419378 2.150155 1.104971 3.467810 2.654333 2.170743 2.726314 4.678794 4.143597 3.890938 4.571952 5.039693 4.058406 5.829138 6.947121 6.063510 5.278613 6.802130 6.165792 0.000000 5.737221 3.030040 4.261201 3.325013 2.139807 1.105624 2.711103 2.639442 2.179398 3.442072 4.057879 4.011645 3.165998 4.781320 4.007969 3.354682 5.862568 7.112211 4.818788 4.294133 7.188578 4.941880 1.794580 0.000000 5.827677 4.666570 3.436063 5.473030 2.153811 2.819957 1.102149 3.454458 2.819346 2.693787 2.196152 3.893489 5.310740 5.642093 5.553952 6.090029 6.799552 7.652189 6.491767 6.959147 7.328879 7.138196 3.806551 3.166449 0.000000 6.801208 4.769814 2.725758 5.450036 2.131721 2.623482 1.103322 2.754855 3.266887 3.446819 2.174733 3.290335 4.848702 6.158483 5.125319 5.281766 7.221197 8.311736 5.769948 5.913165 8.248501 6.136353 3.615093 2.327152 1.798371 0.000000 7.653272 5.171625 2.737810 5.022856 2.134514 2.582828 2.760279 1.102940 4.044135 3.438105 3.298914 2.171638 5.296966 6.916864 6.101383 5.136696 8.064517 9.279571 6.677164 5.812695 9.236565 6.548225 2.821841 2.236945 3.760803 2.549354 0.000000 7.396496 5.345422 3.439655 4.749159 2.153820 2.761020 3.451429 1.103675 4.185554 2.668146 3.880794 2.200096 5.995916 6.969905 7.024692 5.889589 8.246418 9.341667 7.824286 6.826682 9.100273 7.737419 2.442176 3.061383 4.273221 3.756691 1.798457 0.000000 3.962118 2.505710 5.296389 3.744344 2.957691 2.204238 2.873283 4.332053 1.104998 3.551648 4.360083 5.398901 3.296326 3.391446 3.594062 4.364682 4.503906 5.469305 4.793302 5.397594 5.346297 5.576822 3.110903 2.534721 2.329002 2.903681 4.368818 4.829599 0.000000 3.155110 2.482534 5.740408 3.045211 2.910206 2.197104 3.533437 4.300855 1.105323 2.783873 4.869947 5.440657 4.068432 3.168993 4.778520 4.994773 4.539577 5.322283 6.100938 6.273553 4.869539 6.745717 2.550676 3.113509 3.073045 3.970240 4.671704 4.431705 1.797093 0.000000 6.781926 5.896204 3.356961 5.793828 2.163971 3.483714 2.843821 2.707704 4.133351 1.098451 2.863710 2.756404 7.019557 6.988170 7.769670 7.469504 8.359627 9.137609 8.808023 8.547446 8.543869 9.162585 3.676908 4.272835 3.121753 3.847407 3.747286 2.898619 4.481638 3.834176 0.000000 5.073006 4.598908 4.381321 4.812338 2.151881 2.822462 2.705250 3.472168 2.801510 1.099142 3.444408 4.067587 5.933634 5.404878 6.591203 6.659256 6.763217 7.443791 7.774296 7.834651 6.808248 8.332707 3.203163 3.795342 2.398710 3.658032 4.264075 3.710964 3.109269 2.252283 1.793936 0.000000 5.650030 4.679692 4.525930 4.236213 2.145257 2.656233 3.473117 2.806226 3.264707 1.100968 4.142971 3.643900 6.017546 5.793717 6.990985 6.409111 7.183803 7.990789 8.125126 7.632705 7.435939 8.410424 2.397973 3.651770 3.668633 4.246880 3.708238 2.500597 4.011205 2.857768 1.798900 1.797833 0.000000 8.380066 6.977319 2.061232 7.622054 3.494391 4.686431 2.162889 3.870974 5.209809 4.131773 1.101269 3.332193 7.256513 8.128505 7.394457 7.755834 9.235007 10.140057 7.999691 8.338729 9.861236 8.452279 5.560922 4.688407 2.553842 2.474584 4.082313 4.910006 4.747434 5.539929 3.886126 4.268318 5.175047 0.000000 7.892297 6.829057 2.129052 7.188889 2.882786 4.359812 2.207240 3.332851 4.930851 2.886621 1.109982 2.698607 7.532401 7.927576 7.930878 8.048267 9.181480 9.997356 8.762293 8.872269 9.520746 9.203796 5.010527 4.741612 2.541753 3.111755 4.008871 4.131878 4.764469 4.946696 2.320760 3.112350 3.915277 1.791555 0.000000 8.669235 7.143276 2.127625 6.907938 2.916444 4.365140 3.363906 2.211797 5.503619 2.923678 2.708675 1.110100 7.846462 8.558003 8.604845 7.971960 9.883662 10.841609 9.389897 8.817136 10.417547 9.489072 4.511364 4.717932 4.175169 4.021595 3.111344 2.540215 5.792838 5.558282 2.204015 3.843153 3.379891 3.687805 2.526711 0.000000 9.507385 7.425503 2.061191 7.137777 3.501866 4.649686 3.868845 2.160883 6.030322 4.143680 3.332512 1.101486 7.733316 9.065416 8.490796 7.579141 10.302845 11.421949 9.044319 8.198315 11.198981 8.909380 4.767601 4.604004 4.913199 4.056860 2.456480 2.565892 6.303520 6.375265 3.754534 5.118883 4.484502 4.112282 3.686784 1.789718 0.000000 4.201283 2.412702 8.145427 0.982871 5.348924 3.937574 6.442688 5.918995 3.713939 5.595325 7.830022 7.428389 3.474127 3.268473 4.786766 3.578052 4.084009 5.133306 5.856146 4.917487 5.275484 5.911489 3.304071 4.257794 6.440853 6.423746 5.879960 5.512868 4.646667 3.871658 6.633782 5.661890 4.988725 8.602484 8.132980 7.749621 7.956369 0.000000 4.683574 3.036012 7.941895 4.674549 5.943284 4.746475 5.750203 6.969905 3.809955 6.786362 7.197752 8.165394 2.192544 3.200512 1.097645 3.449497 3.197591 4.344360 2.170566 3.925606 5.058908 3.438397 5.381887 4.429484 5.343436 5.234604 6.566172 7.417389 3.328368 4.574242 7.751921 6.408773 7.060192 7.313754 7.835356 8.791262 8.867861 5.182438 0.000000 6.090520 2.994439 7.404283 2.711962 5.275982 3.835748 6.013035 5.462699 4.134803 6.248288 7.369074 6.942860 2.184865 4.542959 3.445205 1.097147 5.067579 6.471794 3.924036 2.176271 7.031214 3.440881 3.605118 3.319076 6.293751 5.501984 4.875988 5.371048 4.684208 4.959663 7.200806 6.525342 5.988268 7.950273 8.041616 7.650755 7.246334 2.961361 4.361288 0.000000 3.698825 3.189290 9.922151 4.304345 7.371229 5.939769 7.662634 8.411559 4.834674 7.840422 9.190543 9.801182 3.166172 2.188942 3.094113 4.164536 1.093817 2.233283 4.048610 4.913818 3.387918 4.867090 6.118258 5.944835 7.213809 7.387264 8.166561 8.516905 4.891407 5.183782 8.920249 7.412159 7.751008 9.534311 9.636230 10.268326 10.507971 4.273019 2.863950 4.688565 0.000000 3.691968 5.157878 11.718577 6.147252 9.067998 7.805153 9.312521 10.307754 6.450798 9.181814 10.773825 11.616443 5.682001 3.412595 5.497684 6.767220 2.239467 1.092093 6.443847 7.554381 2.182379 7.413587 7.973239 8.064215 8.634143 9.250158 10.260132 10.381630 6.444557 6.400299 10.218194 8.518697 9.079439 11.088206 11.019213 11.904594 12.445612 5.998856 4.906413 7.191069 2.642463 0.000000 7.129064 5.078492 8.905751 6.425521 7.486682 6.369674 7.128680 8.176427 5.866981 8.623991 8.416785 9.279305 3.454617 5.523181 2.177292 3.922289 5.243128 6.360480 1.095338 3.441811 7.318299 2.180082 6.996573 5.673630 6.960762 6.304133 7.483153 8.709447 5.367933 6.803359 9.506946 8.426879 8.945187 8.358978 9.263404 10.104144 9.779043 6.848038 2.493279 5.019329 4.502528 6.640163 0.000000 8.126533 5.061208 8.442111 5.188414 6.981585 5.736124 7.352197 6.952052 6.091764 8.219892 8.573985 8.238807 3.455075 6.398307 3.923497 2.178345 6.552753 7.964929 3.441966 1.095419 8.798145 2.179499 5.758241 4.869788 7.722210 6.537132 6.070518 7.065894 6.305274 7.077015 9.076107 8.526454 8.139758 8.929610 9.448985 9.143876 8.352515 5.379283 5.020938 2.503152 5.833194 8.465773 4.347503 0.000000 2.506743 5.431026 11.225319 6.222179 8.513813 7.546277 8.831306 9.887939 6.111692 8.193748 10.143458 11.049492 6.672857 3.627394 6.757694 7.870506 3.418709 2.239435 7.992598 8.952429 1.088965 9.008101 7.673382 8.138932 8.025462 9.086668 10.126148 9.900903 6.195307 5.614589 9.120912 7.373418 8.066451 10.540133 10.120155 11.092671 11.988047 6.189715 6.054075 8.093813 4.402665 2.669758 8.298515 9.885496 0.000000 8.543485 5.837278 9.138355 6.628313 7.929361 6.772128 7.835977 8.176089 6.768629 9.234449 9.043909 9.318399 3.942439 6.777733 3.442374 3.442177 6.626603 7.925374 2.180066 2.179950 8.919861 1.095368 7.153191 5.858089 8.005029 6.890232 7.277525 8.570144 6.575014 7.809191 10.083676 9.325665 9.401208 9.114470 9.993756 10.266647 9.555995 6.932121 4.340175 4.344993 5.764465 8.243130 2.511071 2.511151 9.975535 0.000000 C17H24NO2SSi(1+) 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 0 310.33789999999976 AuxInfo=1/0/N:10,22,19,20,18,15,16,17,7,8,6,11,12,21,9,13,14,5,4,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.4/rA:46SSiOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s2s6;s5;s3s7;s3s8;s2;s1s2;s13;s13;s14;s17;s15;s16;s1s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2913130 0.1402980 0.1074538 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= 17766 NPrTT= 87268 LenC2= 15092 LenP2D= 45417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.12D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 274 274 274 274 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1552.85161980882 -1552.89059007427 -0.038970265452 -1553.30225985917 -0.411669784900 -1553.31913007097 -0.016870211799 -1553.35208022073 -0.032950149766 -1553.35476830715 -0.002688086418 -1553.35510121787 -0.000332910719 -1553.35515597494 -0.000054757074 -1553.35517835195 -0.000022377007 -1553.35517999152 -0.000001639566 -1553.35518019673 -0.000000205208 -1553.35518227264 -0.000002075913 -1553.35518233022 -0.000000057585 -1553.35518233167 -0.000000001448 -1553.35518233196 -0.000000000289 -1553.35518233190 0.000000000064 -1553.35518233197 -0.000000000079 -1553.35518233 17 1.546882713417e+03 -7.776343341282e+03 2.602320042649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.30D+02 8.66D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 9.70D+01 2.32D+00. 138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 8.29D-01 7.14D-02. 138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 5.62D-04 1.59D-03. 86 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 7.56D-08 2.18D-05. 8 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 5.40D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.40D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 649 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.888 -9.086 256.975 -25.253 4.100 178.582 379.325 -2.592 473.857 -70.329 10.260 344.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7158.900S 2017-08-31T15:04:52.000+02:00 -88.21083 -65.59166 -18.90343 -18.85617 -14.26774 -10.09806 -10.09651 -10.08972 -10.08919 -10.08890 -10.08815 -10.02264 -10.02040 -10.01663 -10.00812 -10.00410 -10.00291 -10.00097 -9.99951 -9.99918 -9.99850 -9.99837 -7.81226 -5.83418 -5.82915 -5.82420 -5.21005 -3.62238 -3.61997 -3.61918 -1.08956 -1.05724 -1.00228 -0.89413 -0.86668 -0.86507 -0.84721 -0.83086 -0.77542 -0.76773 -0.76681 -0.76237 -0.75436 -0.74753 -0.70038 -0.67050 -0.64169 -0.63669 -0.62644 -0.61163 -0.60416 -0.59408 -0.59286 -0.58009 -0.57613 -0.57175 -0.55673 -0.55130 -0.54691 -0.52907 -0.51587 -0.51215 -0.50416 -0.49935 -0.49447 -0.49372 -0.49127 -0.47892 -0.47421 -0.46543 -0.46515 -0.45688 -0.45078 -0.44369 -0.43567 -0.42968 -0.42309 -0.40715 -0.40123 -0.40020 -0.39336 -0.38581 -0.37595 -0.34937 -0.34746 -0.32284 -0.32134 -0.31927 -0.30788 -0.15952 -0.14485 -0.13365 -0.12532 -0.09314 -0.08858 -0.08469 -0.08061 -0.07087 -0.06880 -0.06712 -0.06420 -0.05257 -0.04400 -0.03539 -0.02966 -0.02680 -0.02378 -0.01352 -0.01236 -0.00031 0.00338 0.01188 0.01635 0.02250 0.02686 0.02884 0.03347 0.03772 0.04205 0.04570 0.04997 0.05098 0.05469 0.05870 0.06139 0.06609 0.06921 0.07273 0.08256 0.08605 0.08825 0.09285 0.11478 0.12281 0.12874 0.13452 0.14194 0.14982 0.15653 0.15951 0.16283 0.16768 0.17169 0.17731 0.18405 0.18612 0.19017 0.19661 0.20133 0.20584 0.20814 0.21364 0.21960 0.23580 0.24048 0.24583 0.24863 0.25383 0.26275 0.26744 0.27316 0.27867 0.28284 0.28450 0.28916 0.29251 0.29574 0.30114 0.30753 0.31334 0.32071 0.32673 0.33198 0.33642 0.34289 0.34955 0.35087 0.36203 0.36982 0.37250 0.38674 0.40679 0.41590 0.42749 0.43949 0.45388 0.46932 0.47588 0.49350 0.49670 0.51222 0.52683 0.52837 0.53678 0.55207 0.55482 0.56670 0.57012 0.59459 0.59806 0.61336 0.64174 0.64566 0.67315 0.69011 0.70029 0.73057 0.73912 0.75848 0.77390 0.77639 0.78337 0.78896 0.79482 0.80422 0.82004 0.82584 0.83598 0.84644 0.85014 0.85600 0.86550 0.87286 0.89645 0.90354 0.91390 0.92192 0.93560 0.94294 0.95477 0.96634 0.98002 1.00146 1.00760 1.02064 1.03820 1.05432 1.05532 1.07223 1.08959 1.10052 1.10676 1.13990 1.16249 1.17408 1.21489 1.23995 1.25832 1.30279 1.34478 1.38776 1.41330 1.52617 1.57252 4.88716 4.92121 5.00192 5.01241 5.06575 5.15531 5.53631 7.32815 22.25660 22.29206 22.31309 22.39542 22.40629 22.41940 22.43963 22.45598 22.45943 22.46416 22.49100 22.51881 22.54138 22.56067 22.58549 22.63719 22.68308 31.32350 41.37821 41.39352 142.88733 191.58581 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 S Si O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.241089 1.563813 -0.202060 -0.771484 -0.104140 -0.294860 -0.325886 -0.326918 -0.906542 -0.581216 -0.345743 -0.345727 -0.219341 -0.685366 -0.321496 -0.320898 -0.212678 -0.127498 -0.233408 -0.224749 -0.493834 -0.221216 0.309824 0.267337 0.265754 0.279417 0.275594 0.265009 0.272922 0.269940 0.258254 0.272490 0.274168 0.273026 0.218874 0.215795 0.274848 0.391954 0.251278 0.259068 0.277165 0.265319 0.245768 0.244319 0.283147 0.248886 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S Si O O N C C C C C C C C C C C C C C C C C 0.241089 1.563813 -0.202060 -0.379530 -0.104140 0.282301 0.219284 0.213686 -0.363680 0.223696 0.146158 0.144916 -0.219341 -0.685366 -0.070218 -0.061831 0.064487 0.137821 0.012360 0.019570 -0.210686 0.027670 1.00000 -2.84392071e+00 -9.12206171e-01 1.51912340e-01 2.42887752e+02 -9.08639549e+00 2.56974832e+02 -2.52525348e+01 4.09965572e+00 1.78581825e+02 -5.9988 -0.0015 -0.0013 -0.0012 3.8831 8.2346 19.8214 27.6307 28.6251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5376 26.7856 28.3558 40.6534 45.4777 55.1032 84.3831 106.7439 115.3375 140.0953 152.9456 167.6183 187.8392 203.8456 214.4079 218.0600 237.4406 266.4441 304.5074 320.6993 334.3411 346.8863 368.1670 395.4247 397.9610 422.9295 428.2098 467.1344 472.5739 480.0330 484.5333 512.9640 571.6048 597.7225 613.8151 614.2410 670.2816 684.2826 689.2784 710.2097 719.8709 724.8302 741.1056 755.3627 764.8151 801.7459 802.8463 817.5948 844.4857 853.1714 872.0880 879.0832 901.1139 925.1612 928.6950 940.2201 965.0230 979.9255 986.7033 990.7529 1007.0125 1009.3858 1012.9362 1023.1239 1024.3346 1039.8348 1060.7340 1062.8893 1077.6809 1089.2234 1101.8659 1106.3017 1121.3484 1152.4099 1177.6968 1180.0878 1196.0383 1204.3740 1208.1272 1212.4997 1214.8760 1263.3382 1275.2759 1289.5761 1309.4242 1314.9790 1329.0070 1329.9298 1346.2076 1358.5149 1368.0946 1375.3172 1392.6800 1421.8880 1433.6555 1436.9998 1441.0521 1443.6602 1453.5251 1460.2688 1466.7147 1469.4721 1477.7085 1486.3162 1494.8837 1511.3689 1576.8371 1596.3807 2973.5897 2979.5169 3004.5027 3012.3678 3031.1673 3033.7101 3036.8603 3071.5607 3092.8271 3096.6369 3100.6572 3107.9268 3113.5063 3114.8105 3121.3419 3140.2451 3146.2693 3152.0228 3158.4018 3168.4944 3169.1859 3191.5937 3238.1962 3691.3930 5.3781 4.0910 5.3092 4.8711 4.5442 4.6467 4.1319 4.7333 3.0043 5.2773 3.9158 1.8772 1.8791 4.4520 4.5059 4.1925 4.6615 1.6718 3.2907 3.7549 2.9932 1.2351 2.2074 3.3893 3.8030 2.3827 2.1623 4.6777 5.3602 3.0572 4.6836 4.2220 3.2699 6.4520 3.0546 5.0278 5.2794 3.8821 7.1700 2.2998 2.6108 1.1912 3.3721 1.6633 1.4211 3.7180 1.9121 4.8438 3.2486 1.2464 1.2401 2.4155 1.3883 2.3460 1.3822 1.3231 4.3302 1.8543 5.3919 1.4007 2.5103 2.1907 1.3241 2.3823 2.3309 1.7654 4.3766 1.7796 1.7028 3.8894 1.3334 2.3367 1.7299 1.4478 1.8047 1.0583 1.1280 1.1666 1.2886 1.3788 1.2864 1.2898 1.2014 1.2137 1.4593 2.0331 1.2320 1.2429 1.1984 1.3003 5.3095 1.2599 1.2985 2.0986 1.1346 1.1267 1.0951 7.0544 1.0782 1.0721 1.0794 1.9969 1.0911 1.0621 1.0634 4.7607 5.5039 5.7488 1.0694 1.0686 1.0596 1.0567 1.0588 1.0507 1.0428 1.1041 1.1066 1.0952 1.0964 1.1068 1.1077 1.0892 1.0881 1.0898 1.1043 1.0953 1.1031 1.0921 1.1012 1.0957 1.1011 1.0673 0.0012 0.0017 0.0025 0.0047 0.0055 0.0083 0.0173 0.0318 0.0235 0.0610 0.0540 0.0311 0.0391 0.1090 0.1220 0.1175 0.1548 0.0699 0.1798 0.2275 0.1971 0.0876 0.1763 0.3122 0.3549 0.2511 0.2336 0.6014 0.7053 0.4151 0.6479 0.6545 0.6295 1.3581 0.6781 1.1176 1.3975 1.0710 2.0071 0.6835 0.7971 0.3687 1.0912 0.5592 0.4898 1.4081 0.7262 1.9077 1.3650 0.5345 0.5557 1.0998 0.6642 1.1831 0.7024 0.6891 2.3759 1.0491 3.0929 0.8101 1.4998 1.3151 0.8005 1.4693 1.4410 1.1247 2.9014 1.1845 1.1652 2.7188 0.9538 1.6850 1.2816 1.1329 1.4748 0.8683 0.9507 0.9970 1.1081 1.1943 1.1187 1.2129 1.1512 1.1892 1.4742 2.0713 1.2821 1.2952 1.2796 1.4139 5.8552 1.4041 1.4839 2.4998 1.3740 1.3709 1.3399 8.6624 1.3421 1.3470 1.3681 2.5406 1.4038 1.3825 1.4001 6.4071 8.0629 8.6318 5.5713 5.5892 5.6353 5.6494 5.7315 5.6975 5.6663 6.1374 6.2364 6.1874 6.2104 6.2988 6.3265 6.2261 6.2459 6.3318 6.4406 6.4118 6.4832 6.4601 6.5166 6.5762 6.8027 8.5686 0.2768 0.7115 0.3662 0.5094 0.3871 0.7254 3.2270 2.0863 1.2334 0.7352 6.9918 5.5073 0.6288 0.6762 1.1950 11.7863 4.6543 1.9216 9.2031 13.0387 12.4602 127.6274 8.1007 9.0869 11.3424 0.4605 4.1695 45.2258 16.1587 1.3932 64.5563 43.0655 5.0694 3.4983 23.1650 9.5421 15.9615 17.7523 13.8339 44.0639 99.8771 101.3875 70.0973 29.4781 83.6536 1.9931 13.9978 16.7335 108.7290 6.1226 1.2567 10.7459 73.0575 8.5226 0.5163 0.5653 37.8118 37.3774 0.4154 0.9259 6.6235 15.9146 0.0177 1.9123 2.5294 12.4032 98.8433 1.6164 0.8479 26.6177 19.1971 47.7036 16.4107 10.8529 1.1353 0.1602 2.8536 41.6467 93.5408 36.4225 7.6416 12.8133 1.1659 3.5615 4.7468 5.6976 4.5602 1.8526 5.6036 2.9308 0.4413 0.1113 9.8726 17.7733 28.5925 8.5182 2.7438 34.5734 6.6868 18.5783 10.0891 2.9953 9.7478 69.7347 22.3827 9.1148 0.3034 2.7009 27.0766 47.9083 8.2108 9.2514 5.0296 6.6410 1.7200 2.8993 6.1338 5.8128 2.7987 4.2208 7.0693 6.7503 1.8984 0.7530 2.7933 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