Gaussian 09 GINC-KIMIK2072 CBGUSER 000005309 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 350.28659999999974 0 1 AuxInfo=1/0/N:25,26,13,12,11,10,24,23,15,16,21,9,14,20,18,17,8,19,22,5,6,7,2,3,4,1/E:(1,2)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:47SO1O1O1NNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s8;s8;s9;s10;s11s12;s5;s9s14;s14;s16;s17;s6s18;s1;s18s20;s2s6s17;s19;s20s23;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s16;s21;s6;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12893.inp" -scrdir="/scratch/" chk=000005309.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 000005309 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 23 23 24 25 25 25 26 26 26 3 4 7 20 22 8 14 35 19 22 39 25 26 9 10 11 15 12 27 28 13 29 30 13 31 32 33 34 15 16 36 17 37 18 22 19 21 23 21 24 38 24 40 41 42 43 44 45 46 47 1.4581 1.4583 1.7296 1.7485 1.2171 1.3667 1.3729 1.0115 1.3995 1.3986 1.0131 1.4849 1.4851 1.3807 1.4862 1.4886 1.4161 1.5407 1.0965 1.0953 1.5417 1.0969 1.0956 1.5413 1.0959 1.0977 1.0959 1.0978 1.3798 1.4037 1.0816 1.3798 1.0889 1.459 1.5013 1.3979 1.382 1.3811 1.399 1.4077 1.0846 1.3963 1.0839 1.087 1.0936 1.0935 1.0947 1.0947 1.0932 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 3 4 4 7 8 8 14 19 19 22 1 1 25 5 5 9 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 5 5 15 9 9 14 14 14 17 16 16 18 17 17 19 6 6 18 1 1 21 18 18 20 2 2 6 19 19 24 20 20 23 7 7 7 42 42 43 7 7 7 45 45 46 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 7 20 7 20 20 14 35 35 22 39 39 25 26 26 9 10 10 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 15 16 16 14 36 36 17 37 37 18 22 22 19 21 21 18 23 23 21 24 24 20 38 38 6 17 17 24 40 40 23 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.5372 108.8371 108.116 108.8537 108.0986 103.335 109.0375 125.2496 125.7124 111.2569 123.5299 125.2132 117.5804 117.5355 111.9672 108.4272 125.2369 126.3192 122.4821 107.1 130.4088 109.6577 109.0302 111.0855 109.4379 109.8336 107.7571 111.0727 108.7377 110.5654 109.2733 109.6264 107.4818 112.2636 109.4138 109.3713 109.965 108.7554 106.9234 112.1933 109.4043 109.3931 109.9211 108.819 106.9679 108.2013 118.0855 133.7132 107.2333 126.9375 125.829 128.0381 115.0689 116.8924 128.5449 123.2552 108.1998 105.7807 133.5142 120.7051 110.5883 127.0419 122.3698 119.5521 119.4651 120.9827 117.8701 120.5224 121.6069 129.0142 126.8115 104.1743 117.2631 121.8347 120.9021 120.8092 120.7819 118.4075 110.9808 110.7065 109.4486 109.6525 108.8165 107.1385 109.7407 110.6007 110.7754 107.1305 108.7985 109.7075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 20 20 3 3 4 4 7 7 14 14 35 35 8 8 35 35 22 22 39 39 19 19 39 39 1 1 1 26 26 26 1 1 1 25 25 25 5 5 10 10 5 5 5 9 9 9 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 5 5 16 16 5 5 15 15 14 14 37 37 16 16 22 22 16 16 18 18 17 17 21 21 17 17 19 19 6 6 18 18 1 1 24 24 1 1 21 21 19 19 40 40 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 7 7 7 7 7 7 20 20 20 20 20 20 8 8 8 8 14 14 14 14 19 19 19 19 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 25 26 25 26 25 26 21 24 21 24 21 24 9 10 9 10 15 16 15 16 18 23 18 23 2 17 2 17 42 43 44 42 43 44 45 46 47 45 46 47 11 15 11 15 12 27 28 12 27 28 13 29 30 13 29 30 14 36 14 36 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 9 36 9 36 17 37 17 37 18 22 18 22 19 21 19 21 2 6 2 6 6 23 6 23 20 38 20 38 24 40 24 40 18 38 18 38 23 41 23 41 20 41 20 41 -174.7367 -36.2952 54.7311 -166.8274 -59.9964 78.4451 -154.7672 25.2555 -25.2929 154.7299 89.9757 -90.0015 0.209 178.8018 -179.544 -0.9512 -0.0623 179.8758 179.6893 -0.3725 -0.0027 179.9653 -179.9939 -0.026 179.9881 0.0046 -0.0208 179.9956 81.226 -40.7811 -158.6578 -59.4066 178.5863 60.7096 166.1958 48.213 -73.6513 -53.1523 -171.1351 67.0006 -179.2793 -0.269 2.1472 -178.8425 166.2191 -73.9778 44.6265 -15.438 104.3652 -137.0306 -16.3376 103.9429 -138.2772 164.9048 -74.8148 42.9651 0.2293 -179.6743 179.1329 -0.7707 43.0199 165.3958 -77.7916 -76.5336 45.8424 162.6549 165.3609 -72.2631 44.5494 44.2331 166.4989 -76.6279 -75.7294 46.5365 163.4097 166.718 -71.0161 45.8571 -60.0973 177.931 61.0943 177.8398 55.8681 -60.9687 61.0686 -60.9031 -177.7399 -0.1042 179.8008 179.9713 -0.1238 89.0002 -91.3 -91.081 88.6188 -179.9975 0.0004 0.3074 -179.6947 -179.9984 0.0533 0.0034 -179.9448 0.0128 179.9969 -179.9889 -0.0048 -0.0006 -179.9703 179.9557 -0.014 179.9584 0.2396 0.0164 -179.7024 -179.9577 -0.0767 0.0067 179.8877 -179.9895 -0.2739 -0.0126 179.703 179.9829 0.4038 0.006 -179.5731 -0.0028 179.5861 -179.8849 -0.2961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103893 LenC2= 15936 LenP2D= 48680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.19D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.00534 0.00539 0.00569 0.00823 0.00955 0.01097 0.01292 0.01372 0.01401 0.01531 0.01679 0.01695 0.01708 0.01848 0.01880 0.01961 0.02032 0.02074 0.02086 0.02100 0.02199 0.02229 0.02240 0.02246 0.02263 0.02347 0.02604 0.02868 0.02953 0.04115 0.04183 0.04365 0.04805 0.05229 0.05863 0.06010 0.06857 0.06888 0.07370 0.07686 0.07720 0.08084 0.08097 0.08750 0.09072 0.09178 0.09245 0.09553 0.10419 0.11291 0.12125 0.12345 0.14547 0.15499 0.15833 0.15957 0.15994 0.15998 0.15999 0.16000 0.16002 0.16005 0.16022 0.16043 0.16541 0.16652 0.18082 0.18268 0.18787 0.19301 0.19656 0.21782 0.22420 0.22504 0.23712 0.23828 0.23890 0.24236 0.24566 0.24679 0.24744 0.25015 0.25093 0.25601 0.27256 0.27453 0.27787 0.27875 0.30594 0.32780 0.33435 0.33806 0.33932 0.33964 0.34013 0.34047 0.34083 0.34128 0.34139 0.34163 0.34206 0.34277 0.34299 0.34401 0.34422 0.34440 0.34612 0.34887 0.35150 0.35400 0.35463 0.35588 0.35815 0.39224 0.39722 0.40490 0.41794 0.42402 0.43011 0.43652 0.44485 0.45347 0.45482 0.46440 0.47054 0.47733 0.48022 0.48515 0.49528 0.51101 0.54220 0.92238 0.94582 1.51678 RFO step: Lambda=-2.30394474D-06. 1 2 3 0.00190754 0.00000202 0.00000000 0.00000132 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 3.07259 3.07457 3.61090 3.56995 2.42528 2.59188 2.66625 1.98846 2.65531 2.66465 1.92618 2.79853 2.79857 2.70117 2.84021 2.85792 2.67163 2.93603 2.09790 2.09262 2.93539 2.09713 2.09130 2.92964 2.08969 2.09377 2.09034 2.09497 2.71100 2.67937 2.06071 2.64586 2.07711 2.77119 2.80293 2.71597 2.66405 2.65803 2.66052 2.66387 2.06955 2.67477 2.06836 2.06830 2.10530 2.08390 2.08900 2.08896 2.08394 2.10501 2.15623 1.82659 1.87546 1.82767 1.87031 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2.05752 2.12429 2.10132 2.07031 2.09410 2.11810 1.99176 1.89757 1.87235 1.91953 1.89487 1.88448 1.87205 1.89887 1.99157 1.88438 1.89464 1.91904 -3.12809 -0.88279 0.86433 3.10964 -1.12927 1.11604 -2.72000 0.40782 -0.36948 2.75835 1.59623 -1.55913 -0.00149 3.12225 3.14055 -0.01888 0.00141 3.13984 -3.14058 -0.00215 0.00088 -3.12747 3.13210 0.00375 -3.14154 0.00127 0.00993 -3.13044 1.33611 -0.81353 -2.84732 -0.86047 -3.01011 1.23929 2.84592 0.81174 -1.33812 -1.24041 3.00860 0.85874 -3.12985 0.00097 0.02951 -3.12286 2.88723 -1.29805 0.74630 -0.27507 1.82283 -2.41600 -0.29485 1.80873 -2.43202 2.86045 -1.31916 0.72328 -0.00009 3.13749 3.12934 -0.01627 0.79004 2.92094 -1.32129 -1.30993 0.82096 2.86192 2.93413 -1.21816 0.82279 0.81609 2.94559 -1.29412 -1.29454 0.83497 2.87844 2.95900 -1.19468 0.84880 -1.11322 3.04348 1.00166 3.04790 0.92142 -1.12041 1.00043 -1.12605 3.11531 -0.00079 -3.13848 -3.13911 0.00638 -0.00224 3.13691 3.13551 -0.00852 -3.13861 0.00617 0.00547 -3.13294 -3.13554 0.00039 0.00344 3.13937 -0.00420 3.13603 3.14009 -0.00287 -0.00271 3.12672 -3.13956 -0.01012 -3.13871 -0.03357 -0.00328 3.10186 3.13795 0.00756 0.01137 -3.11902 -3.14053 0.03638 0.01584 -3.09043 -3.14150 -0.03889 -0.01470 3.08791 0.00066 -3.10139 3.13120 0.02915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000650 0.000081 0.009999 0.001907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.081677e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 23 23 24 25 25 25 26 26 26 3 4 7 20 22 8 14 35 19 22 39 25 26 9 10 11 15 12 27 28 13 29 30 13 31 32 33 34 15 16 36 17 37 18 22 19 21 23 21 24 38 24 40 41 42 43 44 45 46 47 1.6259 1.627 1.9108 1.8891 1.2834 1.3716 1.4109 1.0522 1.4051 1.4101 1.0193 1.4809 1.4809 1.4294 1.503 1.5123 1.4138 1.5537 1.1102 1.1074 1.5533 1.1098 1.1067 1.5503 1.1058 1.108 1.1062 1.1086 1.4346 1.4179 1.0905 1.4001 1.0992 1.4664 1.4832 1.4372 1.4098 1.4066 1.4079 1.4097 1.0952 1.4154 1.0945 1.0945 1.1141 1.1028 1.1054 1.1054 1.1028 1.1139 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 3 4 4 7 8 8 14 19 19 22 1 1 25 5 5 9 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 5 5 15 9 9 14 14 14 17 16 16 18 17 17 19 6 6 18 1 1 21 18 18 20 2 2 6 19 19 24 20 20 23 7 7 7 42 42 43 7 7 7 45 45 46 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 7 20 7 20 20 14 35 35 22 39 39 25 26 26 9 10 10 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 15 16 16 14 36 36 17 37 37 18 22 22 19 21 21 18 23 23 21 24 24 20 38 38 6 17 17 24 40 40 23 41 41 42 43 44 43 44 44 45 46 47 46 47 47 123.5431 104.6559 107.456 104.7178 107.161 108.6087 109.476 130.1487 120.3753 111.6144 126.2659 122.1173 110.3024 110.2699 115.3495 108.8661 125.7442 125.3804 121.8617 106.8848 131.25 109.6181 109.6662 111.0399 109.4694 110.7283 106.2565 110.5924 109.8323 110.7597 109.1446 110.1836 106.2233 111.6216 109.2702 109.4221 110.1504 109.1909 107.0749 111.7047 109.5762 109.5101 109.8778 109.0493 107.0054 106.7807 125.2906 127.9285 107.9924 127.1753 124.832 130.6794 113.4518 115.8688 125.7108 127.9433 106.3457 107.9956 132.9037 119.1 107.6525 129.4955 122.848 117.7001 117.8093 124.4857 117.0406 122.9461 119.9797 122.5842 131.0246 106.3912 117.8868 121.7133 120.3968 118.631 119.9747 121.3558 114.1384 108.716 107.2687 109.9803 108.5654 107.9719 107.2453 108.7971 114.1305 107.9752 108.5436 109.9492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 20 20 3 3 4 4 7 7 14 14 35 35 8 8 35 35 22 22 39 39 19 19 39 39 1 1 1 26 26 26 1 1 1 25 25 25 5 5 10 10 5 5 5 9 9 9 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 5 5 16 16 5 5 15 15 14 14 37 37 16 16 22 22 16 16 18 18 17 17 21 21 17 17 19 19 6 6 18 18 1 1 24 24 1 1 21 21 19 19 40 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 7 7 7 7 7 7 20 20 20 20 20 20 8 8 8 8 14 14 14 14 19 19 19 19 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 25 26 25 26 25 26 21 24 21 24 21 24 9 10 9 10 15 16 15 16 18 23 18 23 2 17 2 17 42 43 44 42 43 44 45 46 47 45 46 47 11 15 11 15 12 27 28 12 27 28 13 29 30 13 29 30 14 36 14 36 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 9 36 9 36 17 37 17 37 18 22 18 22 19 21 19 21 2 6 2 6 6 23 6 23 20 38 20 38 24 40 24 40 18 38 18 38 23 41 23 41 20 41 20 -179.1773 -50.6221 49.5823 178.1375 -64.644 63.9111 -155.832 23.3918 -21.1368 158.0869 91.4785 -89.2977 -0.0224 178.9137 179.9851 -1.0788 -0.0047 179.8421 -180.0114 -0.1646 0.0709 -179.2117 179.507 0.2244 -179.9681 0.0799 0.5687 -179.3833 76.4697 -46.7031 -163.2208 -49.2641 -172.4369 71.0454 163.2423 46.6913 -76.497 -71.0072 172.4417 49.2535 -179.344 0.041 1.715 -178.9 165.4495 -74.342 42.7865 -15.7852 104.4233 -138.4483 -16.9023 103.6241 -139.3542 163.8805 -75.5932 41.4286 -0.0433 179.7779 179.2619 -0.9169 45.2766 167.3583 -75.6998 -75.0518 47.0298 163.9718 168.1245 -69.7939 47.148 46.7523 168.7553 -74.1596 -74.1834 47.8196 164.9047 169.5402 -68.4567 48.6283 -63.779 174.3916 57.4006 174.6474 52.818 -64.1729 57.332 -64.4974 178.5117 0.0303 -179.7962 -179.8112 0.3623 -0.1357 179.7752 179.6783 -0.4107 -179.8284 0.3587 0.2624 -179.5505 -179.6065 0.077 0.2397 179.9233 -0.2994 179.6469 179.8588 -0.1948 -0.1945 179.1465 -179.9293 -0.5882 -179.8086 -1.9195 -0.1531 177.736 179.8207 0.4588 0.6345 -178.7275 -179.9643 2.0807 0.8687 -177.0863 -179.9942 -2.2214 -0.828 176.9448 0.0521 -177.6886 179.4228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.28659999999974 AuxInfo=1/0/N:25,26,13,12,11,10,24,23,15,16,21,9,14,20,18,17,8,19,22,5,6,7,2,3,4,1/E:(1,2)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:47SO1O1O1NNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s8;s8;s9;s10;s11s12;s5;s9s14;s14;s16;s17;s6s18;s1;s18s20;s2s6s17;s19;s20s23;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s16;s21;s6;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.570749 0.000000 1.458116 8.439039 0.000000 1.458256 7.802727 2.506833 0.000000 8.041231 3.357459 9.292354 7.830393 0.000000 5.884634 2.362340 6.518513 6.456616 4.992054 0.000000 1.729649 8.130648 2.597384 2.597760 8.276324 6.504407 0.000000 9.346941 4.007936 10.585172 9.069865 1.366687 6.000831 9.627447 0.000000 9.523907 4.068192 10.693054 9.148310 2.228663 6.128790 10.036387 1.380651 0.000000 10.534586 5.056074 11.804860 10.300221 2.533889 7.093373 10.645852 1.486237 2.558476 0.000000 10.922236 5.207796 12.064893 10.488837 3.652014 7.385000 11.491170 2.515874 1.488604 3.061259 0.000000 11.771336 6.128398 13.036582 11.426744 3.781345 8.305601 11.979652 2.474557 2.862923 1.540740 2.558819 0.000000 11.966535 5.835483 13.144298 11.617670 4.167717 8.129794 12.379351 2.821903 2.498618 2.559079 1.541696 1.541294 0.000000 7.304641 2.951870 8.490411 7.017020 1.372886 4.400493 7.803352 2.230851 2.250964 3.667098 3.713730 4.650994 4.663141 0.000000 8.312719 3.449519 9.432076 7.918726 2.229786 5.197169 8.973516 2.249739 1.416102 3.697971 2.637096 4.246882 3.872270 1.379767 0.000000 5.909586 2.992642 7.091033 5.687687 2.381077 3.614104 6.454492 3.542650 3.643100 4.892293 5.083362 5.997327 6.063185 1.403653 2.559439 0.000000 5.332209 2.434174 6.363156 5.425246 3.318628 2.288765 5.940635 4.494818 4.620935 5.767027 6.025782 6.958606 6.939390 2.502177 3.536043 1.379798 0.000000 3.996950 3.576066 4.951303 4.314459 4.651038 2.299718 4.691761 5.895825 6.047119 7.130415 7.451199 8.367614 8.392886 3.872264 4.901016 2.557650 1.459039 0.000000 4.498333 3.493283 5.130860 5.152948 5.450302 1.399515 5.178125 6.621637 6.773084 7.783090 8.118549 9.041652 8.973550 4.759084 5.694497 3.627978 2.278660 1.397904 0.000000 1.748469 5.907467 2.601677 2.601501 6.788800 4.137078 2.728346 8.088819 8.261474 9.292042 9.668611 10.554269 10.665767 6.037365 7.060434 4.639866 3.809405 2.382192 2.750013 0.000000 2.725322 4.919337 3.849154 2.951746 5.456100 3.602727 3.516094 6.743697 6.904917 7.977229 8.319015 9.204068 9.324967 4.674424 5.715923 3.271286 2.610633 1.381995 2.415982 1.399027 0.000000 6.377410 1.217121 7.227338 6.677860 3.674912 1.398597 6.970967 4.627518 4.733502 5.774718 6.010312 6.945181 6.768022 3.071661 3.848775 2.535708 1.501340 2.398156 2.309545 4.698133 3.766826 0.000000 4.037920 4.785801 4.330818 5.006268 6.787022 2.488938 4.728283 7.985794 8.149488 9.121777 9.491485 10.406777 10.352090 6.108929 7.044949 4.911872 3.609629 2.434923 1.381103 2.438198 2.843077 3.645230 0.000000 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5.234942 5.089258 6.209199 7.350266 2.879705 5.854303 8.720297 9.336033 9.626982 10.847281 11.059932 11.533788 7.079203 8.424125 5.890760 4.535303 3.492661 2.189749 3.428227 3.980688 4.226752 1.094529 2.183852 6.354267 5.396882 9.718877 9.373729 11.257668 11.264626 11.795531 11.209157 12.608916 11.519198 6.675769 8.791623 6.234000 5.074064 2.862278 0.000000 2.928851 6.967046 2.628089 4.397134 8.513967 4.712354 3.828967 9.853036 10.133528 11.005445 11.591191 12.314138 12.534874 7.836938 8.968842 6.451145 5.379349 3.941611 3.424305 2.174110 3.467777 5.744024 2.193991 1.094496 4.766096 3.431562 11.178338 10.921934 11.936766 11.829766 13.178701 12.422140 13.570339 12.544208 8.096060 9.031803 6.353375 4.343664 5.094961 2.538935 0.000000 3.185931 7.237149 4.545724 3.638956 7.591229 5.955634 2.187164 8.648703 8.463158 9.994009 9.677572 10.886830 10.950456 6.552025 7.194127 5.357106 5.087867 4.177590 4.871983 3.233259 3.276474 6.118771 4.878098 4.114268 1.114078 2.767076 10.569218 9.988828 9.632203 9.900975 11.922346 10.665231 11.791361 11.300691 7.621651 6.927838 4.817464 3.195630 6.754565 5.762123 4.583353 0.000000 2.823848 8.145602 4.288396 2.516357 8.122381 6.980426 2.111214 9.079043 8.651703 10.524219 9.751555 11.318864 11.132918 6.886879 7.282863 5.720956 5.737351 4.859125 5.814203 3.639272 3.627619 7.005395 5.841602 4.847865 1.102751 3.427591 11.049362 10.701832 9.743713 9.771607 12.390432 11.171578 11.928204 11.413390 8.322559 6.777463 4.894397 3.079890 7.873277 6.819229 5.244614 1.815713 0.000000 3.749608 9.022874 4.880546 4.013993 9.211441 7.727972 2.094538 10.184365 9.841894 11.565179 10.937475 12.348192 12.301674 8.086196 8.542596 6.946111 6.812848 5.885522 6.583225 4.555645 4.811813 7.904446 6.420794 5.437676 1.105449 2.820737 12.175787 11.608878 10.808433 11.064916 13.411732 12.077743 13.072411 12.684653 9.327592 8.109056 6.257475 4.541293 8.512581 7.249897 5.639912 1.802057 1.786154 0.000000 3.749084 9.612299 4.017408 4.883724 10.481502 7.794060 2.094235 11.641138 11.567300 12.934836 12.828737 13.932519 14.064895 9.533230 10.294972 8.234945 7.653365 6.412346 6.557214 4.548159 5.455955 8.422948 5.854160 4.771816 2.820071 1.105430 13.441536 12.840094 12.809338 13.044011 14.935566 13.723443 14.936769 14.368352 10.342135 10.046728 7.765378 5.677036 8.350365 6.361288 4.477564 3.184342 3.809044 2.690007 0.000000 2.824357 9.140381 2.526431 4.295439 10.252693 7.095081 2.112287 11.497310 11.517869 12.777912 12.862094 13.902374 14.024825 9.345170 10.232379 7.959493 7.207756 5.810124 5.768788 3.625822 4.849487 7.894997 4.821800 3.587962 3.428331 1.102776 13.146677 12.713710 12.995838 13.044291 14.870184 13.829351 14.966633 14.196778 10.024927 10.049388 7.553177 5.258715 7.597164 5.252160 3.018879 3.753262 4.209136 3.810150 1.786196 0.000000 3.185388 7.927736 3.653145 4.540390 9.025759 6.037600 2.186967 10.251908 10.335745 11.483106 11.682847 12.577926 12.814693 8.199217 9.122133 6.880820 6.121803 4.860985 4.838900 3.223505 4.127911 6.746225 4.143961 3.233019 2.766821 1.113926 11.942017 11.334341 11.739373 11.979031 13.539205 12.418271 13.740418 13.081004 8.781267 9.028786 6.584743 4.612143 6.559273 4.656394 3.131132 2.563081 3.752564 3.184778 1.801671 1.815264 0.000000 0.4250078 0.0718970 0.0648071 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= 294 294 294 294 294 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 20503 NPrTT= 103893 LenC2= 15736 LenP2D= 47774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.76D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 293 293 293 293 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1522.05581871997 -1521.65484514278 0.400973577190 -1522.46582521498 -0.810980072200 -1522.73382978395 -0.268004568968 -1522.79757773715 -0.063747953197 -1522.83009534015 -0.032517603004 -1522.83365884507 -0.003563504923 -1522.83423919303 -0.000580347951 -1522.83432594852 -0.000086755496 -1522.83433514178 -0.000009193258 -1522.83440018386 -0.000065042081 -1522.83440928271 -0.000009098846 -1522.83440249075 0.000006791952 -1522.83441156642 -0.000009075668 -1522.83441179069 -0.000000224264 -1522.83441179484 -0.000000004158 -1522.83441179515 -0.000000000311 -1522.83441179515 0.000000000004 -1522.83441179518 -0.000000000026 -1522.83441180 19 1.518989476791e+03 -8.405644877171e+03 2.944588556611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. 6.20667426e-01 4.49946244e-01 2.68473973e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044139214 0.012217854 0.093349068 0.050855134 0.025706220 0.010957253 -0.138600604 0.085835582 -0.035221625 0.064171613 -0.115098778 -0.099909151 0.000002433 -0.006686235 0.016046542 -0.007452351 0.008889167 0.002883807 -0.014806013 -0.028416728 0.046231138 0.020904646 -0.004315646 0.009063461 0.007270306 0.001477137 -0.001789295 0.002152125 0.001336462 -0.000264602 0.004533577 -0.000183209 -0.000311259 0.000834255 0.000139515 -0.002284888 -0.001761244 -0.000332297 0.001577671 0.017436026 0.006475185 0.002351155 -0.000843105 0.002876416 -0.019410035 -0.059895968 0.011851283 -0.006097750 0.016279955 -0.027208496 -0.008171758 0.018505024 -0.004632878 -0.000231568 0.002347103 0.020783029 0.006511797 0.030020937 0.033794889 0.010513261 -0.000462734 -0.009404295 -0.001700743 -0.033373087 -0.023685007 -0.009367464 -0.009329379 0.005639980 0.002350193 -0.010283246 -0.000782446 0.001919910 -0.006123590 0.002065518 -0.012092710 0.000146039 -0.001826980 -0.013504023 0.001923407 0.004855075 0.008370616 -0.001040258 -0.006641187 0.006251508 0.004005231 -0.004791259 -0.006952451 0.001608252 0.004998438 -0.005397529 0.005107957 0.000072250 0.004749744 -0.000159615 -0.006301528 -0.002879366 0.006777115 -0.001021358 -0.002053165 -0.000369998 0.006343092 0.002850971 -0.003580252 -0.000157878 0.004617110 -0.001752775 0.002381533 -0.004468472 -0.010256542 -0.007667314 -0.004062632 -0.001192697 -0.006541249 -0.004580862 0.002894992 0.005566009 0.001584530 -0.002552361 0.006257973 0.001770759 -0.006555368 -0.001337023 -0.003162265 0.009180497 0.005632760 0.006945874 0.002540105 -0.002184758 -0.005549888 -0.004507928 -0.002922385 0.002698914 0.000467547 -0.006004453 0.002153230 -0.003293462 0.002877336 -0.004450143 0.004089090 0.010070686 0.008165129 0.138600604 0.024711968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1522.95938780344 -1522.95945993673 -0.000072133286 -1522.95945435375 0.000005582975 -1522.95946388935 -0.000009535601 -1522.95979312529 -0.000329235935 -1522.95980253305 -0.000009407761 -1522.95978480095 0.000017732101 -1522.95980420313 -0.000019402183 -1522.95980518286 -0.000000979733 -1522.95980518586 -0.000000002993 -1522.95980518654 -0.000000000683 -1522.95980518664 -0.000000000098 -1522.95980518668 -0.000000000040 -1522.95980519 13 1.516467677385e+03 -8.279308736403e+03 2.883280333982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.287182 -18.759100 -18.757270 -18.757109 -14.057431 -14.038726 -14.034173 -10.019465 -9.970872 -9.953166 -9.952014 -9.950013 -9.944289 -9.937220 -9.934715 -9.933581 -9.933224 -9.931641 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309 310 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74105 1.22734 0.97825 1.00482 1.13384 0.61854 1.79662 1.79657 1.79740 0.20854 0.20922 0.20937 0.70256 0.69483 0.70050 0.35576 0.41254 0.44810 1.13244 0.85929 0.95833 0.88731 1.05841 1.19723 1.14186 0.24602 0.43869 0.42082 1.13286 0.85890 0.97943 1.01659 0.97210 1.07797 1.21310 0.36578 0.42013 0.50125 1.13286 0.85890 0.97911 1.01610 1.13661 1.13583 0.99151 0.45691 0.45714 0.37719 1.15921 0.83094 0.83248 0.77885 0.97640 1.06178 1.06705 0.11615 0.30884 0.34526 1.15913 0.83109 0.82490 0.74217 0.96930 1.05801 1.09668 0.10411 0.30062 0.36245 1.15983 0.83042 0.86121 0.83417 1.01128 0.87850 0.98886 0.24069 0.19535 0.22720 1.17439 0.81394 0.75915 0.38031 0.85207 0.86239 0.83993 -0.07838 0.08656 0.13866 1.17433 0.81401 0.74888 0.40221 0.91269 0.85652 0.83733 -0.13308 0.02490 0.10872 1.17423 0.81422 0.72119 0.64737 0.86084 0.90299 0.92353 0.08651 0.15705 0.21306 1.17425 0.81422 0.72082 0.65984 0.85559 0.89902 0.92466 0.09231 0.16551 0.21955 1.17430 0.81428 0.72296 0.63067 0.88469 0.88875 0.87867 0.15630 0.14168 0.10960 1.17430 0.81427 0.72248 0.63372 0.88248 0.89867 0.87092 0.15248 0.16043 0.10404 1.17431 0.81400 0.75682 0.31917 0.89883 0.85604 0.84541 -0.13459 0.00823 0.07332 1.17432 0.81403 0.74243 0.60571 0.91104 0.87171 0.84667 0.09616 0.22919 0.24824 1.17437 0.81380 0.75126 0.61220 0.93072 0.86181 0.81504 0.10483 0.17872 0.19843 1.17423 0.81389 0.73971 0.44033 0.89543 0.87782 0.86765 -0.13396 0.03695 0.11551 1.17428 0.81376 0.74666 0.49782 0.91186 0.86763 0.84748 -0.11499 -0.01209 0.07699 1.17434 0.81391 0.76227 0.32421 0.88973 0.86384 0.83310 -0.09953 0.05125 0.11569 1.17442 0.81385 0.74161 0.62402 0.86105 0.85990 0.85422 -0.00827 0.09449 0.13934 1.17432 0.81393 0.74593 0.57232 0.89909 0.88582 0.84533 0.02875 0.21163 0.19573 1.17451 0.81390 0.78457 0.23771 0.83220 0.84282 0.81613 0.04659 0.19256 0.18260 1.17431 0.81413 0.74427 0.54765 0.89850 0.88591 0.85040 0.01378 0.20475 0.22116 1.17437 0.81406 0.75196 0.55671 0.95820 0.84459 0.81142 0.14626 0.05244 0.11196 1.17427 0.81439 0.73416 0.69799 0.86124 0.86296 0.96153 0.14451 0.14732 0.22253 1.17427 0.81439 0.73415 0.69776 0.91376 0.94294 0.82908 0.17640 0.21977 0.11943 0.50867 0.25730 0.51014 0.25485 0.51110 0.26937 0.51235 0.26215 0.51457 0.27263 0.51307 0.27398 0.51455 0.27491 0.51290 0.27706 0.44941 0.15596 0.51366 0.22450 0.51353 0.25051 0.50727 0.21023 0.48707 0.18544 0.51276 0.24080 0.50726 0.21019 0.50873 0.28167 0.50596 0.21902 0.50670 0.24620 0.50677 0.24605 0.50594 0.21835 0.50877 0.28142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.964136 -0.340405 -0.538102 -0.542160 -0.476972 -0.448471 -0.227510 0.170974 0.253485 -0.500983 -0.525753 -0.401905 -0.413800 0.388457 -0.539511 -0.441171 0.172441 0.190587 0.271191 -0.154635 -0.372848 0.076405 -0.354865 -0.221967 -0.620912 -0.621957 0.234029 0.235010 0.219525 0.225502 0.212794 0.212947 0.210535 0.210039 0.394623 0.261836 0.235963 0.282507 0.327490 0.246438 0.282555 0.209608 0.275023 0.247102 0.247190 0.275716 0.209816 0.00000 2.56499856e+00 -1.60140871e-01 2.23021819e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5196 -0.4070 5.6686 8.6489 -164.8095 -149.2724 -167.8697 -5.8629 -34.5095 3.3332 -4.1590 11.3781 -7.2191 -5.8629 -34.5095 3.3332 493.7451 14.7711 -19.8235 8.6808 -22.9676 161.5544 69.9545 18.8762 15.6397 11.7809 -18147.0534 -2003.8789 -1294.6742 48.4992 -1099.8971 -15.6908 -341.9779 -271.0908 -413.3310 -3251.7670 -3390.4261 -513.0789 -208.1257 -213.4111 -68.8636 0 -1522.9598052 9.69E-9 1.372E-4 -3.0921041,8.4593606,-5.3672565,-4.3588977,-25.6569719,2.4781561 C01 [X(C19H21N3O3S1)] 2.5649986 -0.1601409 2.2302182 @ -0.000198033 -0.000684028 0.000542112 -0.000107421 0.000078488 0.000055884 -0.000236730 0.000198818 -0.000025610 0.000122044 -0.000103794 -0.000180332 0.000492547 -0.000337926 -0.000062197 0.000120712 0.000005339 0.000009603 0.000344510 0.000623723 -0.000389196 -0.000084468 0.000141633 -0.000055109 -0.000187025 -0.000059207 -0.000064721 -0.000023766 -0.000011239 0.000048634 0.000010235 -0.000021540 0.000007328 0.000012588 0.000000386 -0.000026978 0.000019030 0.000008878 0.000015464 -0.000104762 0.000036587 -0.000037527 0.000252263 -0.000112156 -0.000002014 0.000125505 -0.000214147 -0.000091280 -0.000349188 0.000124369 0.000107277 0.000129689 -0.000030885 0.000034645 -0.000069143 -0.000038290 0.000019097 0.000163017 0.000096049 0.000072824 -0.000082318 0.000058018 -0.000032880 -0.000017535 0.000046528 -0.000067492 0.000037219 -0.000005073 -0.000003338 -0.000006534 -0.000000969 -0.000008329 -0.000017349 -0.000091386 0.000035276 -0.000044642 -0.000083529 0.000126692 -0.000008130 -0.000027434 0.000007336 -0.000011988 -0.000018555 -0.000051127 -0.000009794 0.000048369 -0.000009378 -0.000014112 0.000014637 0.000025738 -0.000015041 -0.000019892 0.000004064 0.000008088 0.000022284 -0.000018206 -0.000013191 0.000018065 -0.000005841 0.000000916 -0.000028850 0.000022192 -0.000156551 0.000217036 0.000123928 -0.000026233 0.000025365 0.000034397 0.000022367 0.000107367 0.000004560 0.000013240 0.000009137 0.000006726 -0.000062221 -0.000017859 -0.000026169 0.000009132 -0.000023092 -0.000021786 0.000014676 0.000007630 -0.000002995 -0.000052613 0.000010979 -0.000029661 -0.000011667 0.000002615 0.000027855 0.000020807 0.000025529 -0.000014406 -0.000006844 0.000058648 -0.000028889 -0.000007148 -0.000020290 -0.000006570 0.000005860 -0.000036335 -0.000069600 350.28659999999974 AuxInfo=1/0/N:25,26,13,12,11,10,24,23,15,16,21,9,14,20,18,17,8,19,22,5,6,7,2,3,4,1/E:(1,2)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:47SO1O1O1NNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s8;s8;s9;s10;s11s12;s5;s9s14;s14;s16;s17;s6s18;s1;s18s20;s2s6s17;s19;s20s23;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s16;s21;s6;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000005309 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H21N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.28659999999974 0 1 AuxInfo=1/0/N:25,26,13,12,11,10,24,23,15,16,21,9,14,20,18,17,8,19,22,5,6,7,2,3,4,1/E:(1,2)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:47SO1O1O1NNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s8;s8;s9;s10;s11s12;s5;s9s14;s14;s16;s17;s6s18;s1;s18s20;s2s6s17;s19;s20s23;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s16;s21;s6;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12700.inp" -scrdir="/scratch/" chk=000005309-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 000005309 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000662 0.000159 0.115183 0.025141 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.217459e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2356.6008826937 310 720 310 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.28659999999974 AuxInfo=1/0/N:25,26,13,12,11,10,24,23,15,16,21,9,14,20,18,17,8,19,22,5,6,7,2,3,4,1/E:(1,2)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:47SO1O1O1NNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s8;s8;s9;s10;s11s12;s5;s9s14;s14;s16;s17;s6s18;s1;s18s20;s2s6s17;s19;s20s23;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s16;s21;s6;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.761600 0.000000 1.625943 8.723107 0.000000 1.626990 8.000236 2.866059 0.000000 8.425881 2.648769 9.682230 8.169258 0.000000 6.022391 2.363174 6.740207 6.635232 4.571786 0.000000 1.910806 8.556123 2.804821 2.806767 9.145419 6.876639 0.000000 9.601193 3.870121 10.910193 9.206998 1.371564 5.925912 10.275484 0.000000 9.458746 4.925479 10.860980 8.847105 2.278653 6.694891 10.082886 1.429399 0.000000 10.977717 4.472262 12.235959 10.653771 2.559012 6.757362 11.653298 1.502972 2.605745 0.000000 10.754950 6.355369 12.192234 10.020733 3.715342 8.200393 11.325223 2.571500 1.512345 3.098737 0.000000 12.052234 5.963981 13.392681 11.598465 3.810542 8.207570 12.631793 2.498175 2.890118 1.553678 2.568554 0.000000 11.955263 6.665223 13.330124 11.302341 4.200758 8.757554 12.601852 2.850323 2.520426 2.567568 1.553339 1.550299 0.000000 7.351200 3.283050 8.697209 6.941828 1.410919 4.567509 8.061458 2.272068 2.304295 3.728324 3.795103 4.710002 4.725271 0.000000 8.104921 4.646954 9.534801 7.447892 2.284190 5.991282 8.738530 2.283813 1.413763 3.740602 2.665596 4.270485 3.893449 1.434599 0.000000 5.964832 3.189467 7.292599 5.665076 2.512466 3.681767 6.733659 3.636789 3.686391 5.030161 5.141976 6.102890 6.135147 1.417862 2.563005 0.000000 5.467841 2.519154 6.623392 5.536975 3.146904 2.317052 6.310734 4.474284 4.853094 5.679832 6.353666 6.943222 7.186831 2.560991 3.889719 1.400127 0.000000 4.140264 3.625076 5.208149 4.474094 4.611660 2.294518 5.072085 5.928278 6.207857 7.145823 7.683772 8.401235 8.598915 3.904979 5.109714 2.551025 1.466449 0.000000 4.637842 3.543930 5.346048 5.357649 5.284451 1.405128 5.551568 6.653707 7.178292 7.683597 8.685958 9.059088 9.439690 4.903124 6.235768 3.702610 2.349123 1.437230 0.000000 1.889137 5.963998 2.838193 2.833677 6.937603 4.135254 3.086066 8.204349 8.284447 9.492385 9.688265 10.682268 10.750595 6.041272 7.029212 4.623612 3.835535 2.402954 2.748788 0.000000 2.832606 5.002918 4.083690 3.081886 5.632205 3.620212 3.859170 6.859661 6.885179 8.190923 8.281576 9.333482 9.360221 4.661473 5.621543 3.245085 2.636783 1.409753 2.454343 1.407885 0.000000 6.486997 1.283403 7.444555 6.788006 3.162445 1.410070 7.317778 4.520190 5.298301 5.409956 6.799469 6.835597 7.352369 3.237731 4.672152 2.591190 1.483248 2.361099 2.328596 4.680979 3.757351 0.000000 4.159768 4.859139 4.494921 5.235431 6.690124 2.543008 5.072550 8.058642 8.549723 9.083948 10.051872 10.464777 10.836390 6.258596 7.550117 4.990945 3.698242 2.497421 1.406570 2.429552 2.886246 3.699961 0.000000 2.835623 5.951599 3.101416 4.090182 7.423462 3.772143 3.839580 8.760341 9.046415 9.922284 10.509361 11.222254 11.444523 6.747571 7.896894 5.367557 4.286203 2.848541 2.417493 1.409661 2.493330 4.705886 1.415430 0.000000 2.794282 8.137389 4.100710 3.102494 8.401900 6.787399 1.480920 9.433060 9.141567 10.826726 10.307705 11.687271 11.637851 7.271224 7.814197 6.055929 5.860351 4.865899 5.599508 3.488604 3.732566 6.977869 5.466248 4.469020 0.000000 2.793758 8.743091 3.109694 4.101936 9.688522 6.857637 1.480940 10.888986 10.860104 12.183817 12.168563 13.241540 13.367871 8.751937 9.580133 7.408242 6.757235 5.450493 5.571328 3.479755 4.481950 7.521404 4.838516 3.694471 2.502849 0.000000 11.264862 4.581131 12.437866 10.939869 2.979024 6.867608 12.097280 2.148126 3.220371 1.110161 3.681061 2.190012 2.935843 4.172595 4.276516 5.397845 5.948817 7.391975 7.847448 9.743392 8.475674 5.573234 9.226931 10.111662 11.372119 12.629310 0.000000 11.120455 4.172079 12.346952 10.948730 2.813930 6.502691 11.708584 2.163389 3.416448 1.107368 4.015432 2.204103 3.522180 4.120879 4.391158 5.285389 5.725858 7.165083 7.542107 9.545369 8.306033 5.234866 8.918292 9.854083 10.894967 12.112558 1.773980 0.000000 11.007774 6.857433 12.506093 10.281290 4.261906 8.650781 11.396963 3.185625 2.158136 3.668270 1.109754 2.924698 2.185197 4.263102 3.102504 5.547208 6.774671 8.064596 9.095440 10.003838 8.604589 7.266525 10.444812 10.860474 10.275672 12.229599 4.446297 4.395530 0.000000 10.784733 7.021560 12.216323 9.904567 4.392888 8.721995 11.425686 3.394430 2.167570 4.022746 1.106667 3.519774 2.196316 4.222888 2.932311 5.458712 6.748917 7.995372 9.089347 9.856477 8.454435 7.346734 10.418297 10.767740 10.428413 12.375359 4.419194 5.012043 1.772709 0.000000 13.041911 6.605058 14.344667 12.618154 4.689860 8.920156 13.657866 3.442387 3.950188 2.184207 3.524558 1.105814 2.192576 5.703619 5.332441 7.077987 7.832904 9.298811 9.863868 11.620028 10.291580 7.585792 11.264136 12.092707 12.740552 14.230918 2.435902 2.598876 3.873148 4.362735 0.000000 12.111803 6.207818 13.506050 11.691474 4.087863 8.390708 12.525636 2.873042 3.136538 2.187776 2.782534 1.107975 2.181812 4.896457 4.425600 6.250746 7.102042 8.531967 9.208334 10.773552 9.430686 7.034698 10.601754 11.332683 11.496558 13.102817 3.089277 2.459121 2.706499 3.832255 1.780430 0.000000 12.892636 7.736567 14.299603 12.182417 5.269306 9.835791 13.480245 3.913372 3.466436 3.521849 2.188123 2.189335 1.106159 5.737746 4.789972 7.140835 8.234119 9.633759 10.504594 11.747405 10.348595 8.428705 11.899636 12.480235 12.459622 14.277019 3.880277 4.365622 2.439783 2.585887 2.485640 2.546900 0.000000 12.017707 6.688057 13.322965 11.338479 4.339034 8.763482 12.821509 3.091093 2.884106 2.779698 2.189089 2.180443 1.108609 4.885249 4.145942 6.250169 7.253918 8.651441 9.458768 10.798844 9.426777 7.383001 10.842162 11.465237 11.951647 13.609788 2.717403 3.835752 3.088567 2.459881 2.546782 3.093070 1.780419 0.000000 8.366880 1.668225 9.516900 8.302048 1.052247 3.817948 9.118155 2.202161 3.311132 2.957412 4.703369 4.396631 5.013172 2.144613 3.280352 2.773380 2.907699 4.335413 4.736039 6.732770 5.534498 2.453202 6.131716 7.024352 8.486945 9.518419 3.214876 2.888398 5.236109 5.410470 5.135906 4.678308 6.084463 5.091326 0.000000 7.817284 5.526041 9.298295 6.982696 3.334582 6.584606 8.402502 3.345458 2.247446 4.761828 3.081581 5.112287 4.503770 2.243726 1.090480 2.937484 4.337235 5.346220 6.614501 6.976188 5.585558 5.359911 7.840804 7.996503 7.425598 9.374153 5.286123 5.444916 3.365230 3.023394 6.180500 5.207494 5.262460 4.760706 4.287127 0.000000 5.377165 4.262436 6.803299 4.854711 3.434639 4.419068 6.118552 4.371640 4.081970 5.839623 5.403940 6.753310 6.583023 2.111620 2.739901 1.099158 2.124015 2.743091 4.111471 4.326792 2.923499 3.528993 5.232476 5.316496 5.377459 6.970914 6.237067 6.190755 5.737373 5.546350 7.777209 6.861921 7.521123 6.714639 3.837979 2.680250 0.000000 2.924679 5.516937 4.383008 2.597083 5.634565 4.500210 3.862781 6.735204 6.535004 8.153970 7.837674 9.165119 9.032292 4.467355 5.182373 3.126393 3.007855 2.205919 3.470097 2.173113 1.095158 4.360139 3.979854 3.468743 3.490996 4.794450 8.484415 8.385133 8.123177 7.904607 10.170605 9.246861 9.968953 9.119921 5.740326 4.952810 2.453070 0.000000 6.780083 2.652140 7.340447 7.513120 5.165519 1.019289 7.606902 6.470058 7.381045 7.119684 8.865177 8.612898 9.287981 5.371985 6.806466 4.618685 3.293377 3.282492 2.169737 4.897108 4.554329 2.134364 2.914620 4.289205 7.601297 7.432291 7.162682 6.750374 9.329554 9.443620 9.233305 8.810278 10.365849 9.271746 4.282783 7.473715 5.411729 5.481341 0.000000 5.019441 5.234942 5.089257 6.209199 7.350266 2.879706 5.854304 8.720297 9.336033 9.626982 10.847281 11.059932 11.533788 7.079204 8.424125 5.890760 4.535304 3.492661 2.189749 3.428227 3.980689 4.226753 1.094529 2.183852 6.354267 5.396883 9.718877 9.373729 11.257668 11.264626 11.795531 11.209158 12.608916 11.519199 6.675770 8.791623 6.234000 5.074065 2.862278 0.000000 2.928851 6.967046 2.628088 4.397134 8.513967 4.712354 3.828967 9.853036 10.133527 11.005444 11.591191 12.314138 12.534873 7.836938 8.968842 6.451144 5.379349 3.941611 3.424306 2.174110 3.467777 5.744024 2.193992 1.094496 4.766096 3.431562 11.178337 10.921934 11.936766 11.829766 13.178702 12.422140 13.570339 12.544208 8.096059 9.031802 6.353375 4.343663 5.094961 2.538935 0.000000 3.185932 7.237148 4.545724 3.638957 7.591228 5.955634 2.187164 8.648703 8.463158 9.994008 9.677572 10.886830 10.950456 6.552025 7.194127 5.357106 5.087867 4.177590 4.871983 3.233259 3.276473 6.118771 4.878097 4.114268 1.114078 2.767076 10.569217 9.988827 9.632203 9.900976 11.922346 10.665231 11.791361 11.300691 7.621651 6.927838 4.817464 3.195630 6.754565 5.762123 4.583352 0.000000 2.823849 8.145602 4.288397 2.516358 8.122381 6.980426 2.111214 9.079043 8.651703 10.524219 9.751555 11.318864 11.132918 6.886879 7.282864 5.720956 5.737351 4.859125 5.814204 3.639273 3.627619 7.005395 5.841602 4.847866 1.102751 3.427591 11.049362 10.701832 9.743713 9.771607 12.390433 11.171578 11.928204 11.413391 8.322559 6.777463 4.894397 3.079890 7.873277 6.819229 5.244614 1.815714 0.000000 3.749609 9.022874 4.880546 4.013994 9.211440 7.727972 2.094537 10.184365 9.841894 11.565178 10.937475 12.348192 12.301674 8.086196 8.542596 6.946111 6.812848 5.885522 6.583225 4.555645 4.811813 7.904446 6.420794 5.437676 1.105449 2.820737 12.175787 11.608877 10.808433 11.064917 13.411732 12.077743 13.072411 12.684653 9.327592 8.109056 6.257475 4.541292 8.512581 7.249897 5.639912 1.802058 1.786153 0.000000 3.749085 9.612299 4.017408 4.883725 10.481502 7.794060 2.094236 11.641139 11.567300 12.934835 12.828737 13.932519 14.064895 9.533230 10.294973 8.234945 7.653366 6.412347 6.557214 4.548159 5.455956 8.422948 5.854161 4.771817 2.820071 1.105430 13.441536 12.840094 12.809339 13.044012 14.935567 13.723444 14.936770 14.368353 10.342136 10.046728 7.765378 5.677036 8.350366 6.361288 4.477564 3.184342 3.809044 2.690007 0.000000 2.824357 9.140381 2.526431 4.295439 10.252693 7.095081 2.112287 11.497310 11.517869 12.777911 12.862094 13.902374 14.024825 9.345170 10.232379 7.959493 7.207756 5.810125 5.768788 3.625822 4.849487 7.894997 4.821800 3.587962 3.428332 1.102776 13.146677 12.713710 12.995839 13.044292 14.870184 13.829352 14.966633 14.196778 10.024926 10.049387 7.553177 5.258715 7.597164 5.252160 3.018879 3.753262 4.209137 3.810150 1.786197 0.000000 3.185388 7.927736 3.653145 4.540390 9.025759 6.037601 2.186967 10.251908 10.335745 11.483106 11.682847 12.577926 12.814693 8.199217 9.122133 6.880820 6.121803 4.860985 4.838901 3.223506 4.127911 6.746226 4.143961 3.233020 2.766821 1.113926 11.942017 11.334341 11.739373 11.979032 13.539206 12.418272 13.740418 13.081004 8.781267 9.028786 6.584744 4.612143 6.559274 4.656394 3.131132 2.563081 3.752564 3.184777 1.801671 1.815264 0.000000 C19H21N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.28659999999974 AuxInfo=1/0/N:25,26,13,12,11,10,24,23,15,16,21,9,14,20,18,17,8,19,22,5,6,7,2,3,4,1/E:(1,2)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:47SO1O1O1NNNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s8;s8;s9;s10;s11s12;s5;s9s14;s14;s16;s17;s6s18;s1;s18s20;s2s6s17;s19;s20s23;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s16;s21;s6;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4250078 0.0718970 0.0648071 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= 20503 NPrTT= 103893 LenC2= 15736 LenP2D= 47774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.77D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 293 293 293 293 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1522.20618955220 -1522.38881065466 -0.182621102459 -1521.49513895158 0.893671703077 -1522.38368677837 -0.888547826793 -1522.83736620828 -0.453679429901 -1522.91253445766 -0.075168249383 -1522.95145543797 -0.038920980307 -1522.95777847522 -0.006323037253 -1522.95942646019 -0.001647984972 -1522.95961725841 -0.000190798218 -1522.95964412255 -0.000026864141 -1522.95966232943 -0.000018206879 -1522.95978362663 -0.000121297203 -1522.95979452735 -0.000010900714 -1522.95977962851 0.000014898839 -1522.95979751415 -0.000017885645 -1522.95979831836 -0.000000804210 -1522.95979834883 -0.000000030468 -1522.95979835242 -0.000000003587 -1522.95979835246 -0.000000000042 -1522.95979835251 -0.000000000049 -1522.95979835259 -0.000000000086 -1522.95979835 22 1.516467754417e+03 -8.279308987062e+03 2.883280551599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652400 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= 640000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 2.07D+03 3.58D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 4.79D+02 4.20D+00. 141 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 1.46D+00 8.82D-02. 141 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 7.79D-04 1.94D-03. 102 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.54D-07 2.99D-05. 19 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.17D-11 2.80D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 3.18D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 688 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 547.397 -42.824 276.827 0.276 4.024 161.353 1031.690 -166.679 647.120 16.295 23.872 305.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7959.500S 2017-04-14T06:41:30.000+02:00 -88.28717 -18.75910 -18.75727 -18.75711 -14.05742 -14.03873 -14.03417 -10.01946 -9.97086 -9.95315 -9.95202 -9.95002 -9.94429 -9.93721 -9.93470 -9.93357 -9.93322 -9.93164 -9.92752 -9.92737 -9.91892 -9.91255 -9.91026 -9.90919 -9.90864 -9.90523 -7.87853 -5.89861 -5.89619 -5.89588 -0.96716 -0.96570 -0.90772 -0.89762 -0.87410 -0.83903 -0.79948 -0.76635 -0.75441 -0.72473 -0.70951 -0.70360 -0.67687 -0.66650 -0.65663 -0.63870 -0.63145 -0.58801 -0.57651 -0.56218 -0.55703 -0.54350 -0.53496 -0.51562 -0.50576 -0.49988 -0.47376 -0.46695 -0.44716 -0.43991 -0.43227 -0.42500 -0.42104 -0.41582 -0.41429 -0.41356 -0.40882 -0.39671 -0.39308 -0.38915 -0.38102 -0.37993 -0.37200 -0.37094 -0.36304 -0.36270 -0.35979 -0.35333 -0.34876 -0.34425 -0.34020 -0.33660 -0.33048 -0.30026 -0.29812 -0.29638 -0.28988 -0.28869 -0.25145 -0.24904 -0.23784 -0.23379 -0.23309 -0.23173 -0.22606 -0.21647 -0.20134 -0.18608 -0.11134 -0.08265 -0.06816 -0.05169 -0.00649 -0.00444 0.00914 0.01916 0.02340 0.05158 0.06329 0.06703 0.07646 0.08466 0.08822 0.09312 0.09349 0.09848 0.10101 0.10310 0.10759 0.11783 0.12644 0.12978 0.13718 0.13917 0.14506 0.14928 0.15768 0.16174 0.16478 0.16703 0.16910 0.17220 0.17424 0.17625 0.18434 0.18867 0.18928 0.19740 0.20039 0.20641 0.20745 0.21012 0.22234 0.22537 0.23095 0.23556 0.24088 0.24573 0.24839 0.25758 0.26013 0.26779 0.27414 0.27775 0.28255 0.28523 0.29389 0.29841 0.30526 0.30750 0.30958 0.31558 0.31724 0.31908 0.32917 0.33231 0.33897 0.34160 0.34855 0.35209 0.35353 0.36574 0.36745 0.36987 0.37764 0.38109 0.38520 0.39099 0.39453 0.39757 0.40256 0.40572 0.41608 0.42661 0.42936 0.44297 0.45026 0.45948 0.46269 0.47124 0.47475 0.48462 0.49809 0.50289 0.50717 0.50856 0.51871 0.52667 0.53798 0.54802 0.55517 0.56218 0.56805 0.58167 0.58506 0.59235 0.60159 0.60519 0.61060 0.61422 0.61917 0.63008 0.63994 0.64570 0.66444 0.68139 0.69720 0.71193 0.71975 0.72578 0.74838 0.76160 0.78494 0.79709 0.80929 0.81389 0.82178 0.83301 0.84189 0.85957 0.86722 0.89269 0.90210 0.90922 0.92412 0.92614 0.93012 0.94982 0.95048 0.96458 0.96833 0.97903 0.98660 0.99590 1.01085 1.01767 1.03472 1.04810 1.06127 1.06978 1.07396 1.08410 1.08714 1.09440 1.09854 1.10912 1.12074 1.12469 1.12899 1.13737 1.14184 1.16202 1.17703 1.19399 1.20563 1.22850 1.25304 1.29151 1.31971 1.34646 1.36813 1.39388 1.40179 1.41620 1.43145 1.46092 1.47849 1.51592 1.55333 1.73174 5.08299 5.11512 5.15664 7.41587 22.27598 22.43214 22.46199 22.50734 22.51544 22.54998 22.55258 22.56494 22.57380 22.59315 22.60749 22.62697 22.66463 22.67136 22.69883 22.71138 22.75078 22.77426 22.80048 31.45783 31.49066 31.53552 41.45259 41.45529 41.56489 191.66201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.964230 -0.340446 -0.538134 -0.542196 -0.476880 -0.448475 -0.227544 0.170960 0.253529 -0.501116 -0.525932 -0.401861 -0.413495 0.388272 -0.539514 -0.441171 0.172385 0.190585 0.271113 -0.154273 -0.372891 0.076531 -0.354803 -0.222123 -0.620853 -0.622191 0.234079 0.235042 0.219570 0.225526 0.212777 0.212934 0.210478 0.209980 0.394605 0.261852 0.235941 0.282475 0.327487 0.246397 0.282560 0.209601 0.275006 0.247094 0.247247 0.275773 0.209870 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O N N N C C C C C C C C C C C C C C C C C C C 0.964230 -0.340446 -0.538134 -0.542196 -0.082275 -0.120988 -0.227544 0.170960 0.253529 -0.031995 -0.080836 0.023850 0.006963 0.388272 -0.277662 -0.205230 0.172385 0.190585 0.271113 -0.154273 -0.090416 0.076531 -0.108406 0.060437 0.110848 0.110698 0.00000 2.61750278e+00 9.67978062e-01 1.94666168e+00 5.47396843e+02 -4.28244924e+01 2.76826816e+02 2.76484264e-01 4.02362279e+00 1.61352686e+02 -10.0833 -2.9669 0.0011 0.0017 0.0018 5.4685 20.5017 35.9077 43.5385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4368 35.7636 43.1472 49.3556 59.5285 66.5597 95.3747 102.2202 110.4753 151.5549 158.7608 175.9255 205.4758 210.9780 215.2971 230.5760 233.7087 247.3174 252.7646 269.5618 282.5702 299.4152 307.0648 336.3709 359.6843 362.8523 393.3907 394.8634 416.1016 427.8406 432.4098 447.4727 453.2876 479.6779 489.0522 533.3813 555.5361 588.8000 603.7584 620.6796 647.2880 651.1961 669.3552 673.5003 694.2699 741.5864 768.5720 770.1281 797.5059 807.7707 811.2367 817.9560 830.9503 851.3976 854.6107 862.4667 903.6781 904.9549 925.5025 929.9000 943.6049 951.2190 957.5889 966.7305 998.4388 1000.8775 1016.3818 1041.5783 1077.8716 1078.1332 1088.0703 1108.2456 1116.3566 1132.4523 1140.4898 1156.4359 1170.3900 1171.1232 1183.9237 1202.0575 1205.9241 1234.1513 1237.7427 1243.6505 1261.8098 1290.8873 1305.6926 1322.6359 1332.3860 1339.3488 1342.6658 1365.5078 1377.6567 1404.1989 1405.1230 1414.7491 1416.9598 1439.0750 1452.5342 1452.9035 1458.6043 1462.2760 1464.2450 1465.6373 1469.6155 1474.6649 1477.3462 1495.5633 1527.9153 1549.3730 1576.7898 1594.0888 1617.8775 1653.8975 2913.3534 2916.9546 2961.7989 2964.2430 2981.8554 2986.4741 3016.0832 3021.4473 3025.9829 3036.7196 3038.4030 3047.4572 3055.3348 3094.6344 3096.1658 3108.4031 3146.8661 3147.6363 3166.3485 3199.8314 3593.1394 4.8101 3.9884 4.3359 3.8204 4.8011 3.7374 3.5986 5.4942 4.9028 3.6490 6.4871 5.1154 5.2414 3.2753 4.1624 2.6466 1.0681 2.2012 5.7032 2.9222 7.2355 2.9602 1.8991 4.7519 5.9985 4.2398 4.7134 3.3456 4.9210 4.3272 4.9439 4.1753 3.6984 5.9391 2.7276 8.6500 4.7261 1.9521 1.7516 4.0583 3.8249 2.7155 6.4662 5.0549 5.2633 6.3644 4.4360 5.0051 4.6825 13.8966 1.4452 1.4703 1.5235 2.3100 4.4104 4.5660 1.4622 1.4691 2.5239 1.4794 1.4864 6.1655 7.7933 2.1976 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