Gaussian 09 GINC-KIMIK2077 CBGUSER 000149891 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.2463999999997 0 1 AuxInfo=1/0/N:20,21,10,11,28,27,8,26,25,23,24,9,7,17,16,13,14,12,22,18,15,19,6,5,4,2,1,3/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,28.1/rA:52OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6s8;s5;s5;;s12;;s1s12s14;;s16;s2s12s16;s3s6s14;s10;s11;s4s13s17;s13;s14s23;s16;s17;s25;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s20;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11721.inp" -scrdir="/scratch/" chk=000149891.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000149891 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 16 16 16 16 14 14 12 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R51 R52 R53 R54 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 20 20 20 21 21 21 23 23 24 25 25 26 26 27 27 28 15 52 18 19 22 7 10 11 9 19 39 8 29 30 9 31 32 33 34 20 35 36 21 37 38 13 15 18 22 23 15 19 24 17 18 25 22 26 40 41 42 43 44 45 24 46 47 27 48 28 49 28 50 51 1.3462 1.055 1.2333 1.2268 1.2125 1.4993 1.5014 1.5014 1.4863 1.3846 1.0211 1.5405 1.1091 1.1187 1.5372 1.1054 1.1089 1.1197 1.111 1.5302 1.1114 1.1126 1.528 1.1114 1.1131 1.4138 1.4155 1.4664 1.5078 1.385 1.4219 1.5033 1.3914 1.4081 1.4871 1.399 1.4953 1.3981 1.0985 1.0961 1.0938 1.0963 1.1046 1.0929 1.4106 1.095 1.1001 1.4015 1.095 1.4019 1.0952 1.3952 1.091 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 15 7 7 10 9 9 19 5 5 5 8 8 29 7 7 7 9 9 31 6 6 6 8 8 33 5 5 5 20 20 35 5 5 5 21 21 37 13 13 15 12 12 22 15 15 19 1 1 12 17 17 18 16 16 22 2 2 12 3 3 6 10 10 10 40 40 41 11 11 11 43 43 44 4 4 13 13 13 24 14 14 23 16 16 27 17 17 28 25 25 28 26 26 27 1 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 52 10 11 11 19 39 39 8 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 20 35 36 35 36 36 21 37 38 37 38 38 15 18 18 22 23 23 19 24 24 12 14 14 18 25 25 22 26 26 12 16 16 6 14 14 40 41 42 41 42 42 43 44 45 44 45 45 13 17 17 24 46 46 23 47 47 27 48 48 28 49 49 28 50 50 27 51 51 112.9442 110.9895 111.779 111.4231 121.0508 116.1769 120.9661 108.9531 113.0547 109.645 110.0227 108.9652 106.1082 111.6015 109.6237 109.7503 110.922 108.785 105.9964 112.4089 109.3414 107.6117 109.7021 110.7224 106.8798 109.9368 112.8241 108.4012 110.0727 108.9571 106.5162 110.0155 112.6177 108.1849 110.1228 109.154 106.6221 118.4605 121.628 119.9115 120.4347 120.7652 118.8001 125.1786 118.2775 116.5157 121.8871 116.916 121.1968 120.7705 119.9521 119.2775 121.357 119.7841 118.859 120.5031 120.9114 118.5855 122.1467 120.0471 117.6734 110.7198 111.8672 111.1722 106.6954 108.1515 108.0445 111.1645 111.8825 111.2982 106.3615 108.2906 107.6175 121.0876 121.6902 117.2222 120.0405 120.0256 119.9335 121.2546 118.9831 119.7609 119.9956 119.3884 120.6159 120.0716 119.3808 120.5476 120.0737 119.7147 120.2116 120.123 119.6795 120.1975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 52 52 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 19 19 19 39 39 39 9 9 39 39 5 5 5 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 15 15 18 18 13 13 18 18 13 13 15 15 12 12 23 23 12 12 22 22 19 19 24 24 15 15 24 24 15 15 19 19 18 18 25 25 17 17 25 25 17 17 18 18 16 16 26 26 16 16 22 22 13 13 46 46 16 16 48 48 17 17 49 49 25 25 50 50 1 1 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 15 15 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 15 15 15 15 19 19 19 19 24 24 24 24 17 17 17 17 18 18 18 18 25 25 25 25 22 22 22 22 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 12 14 8 29 30 8 29 30 20 35 36 20 35 36 21 37 38 21 37 38 8 33 34 8 33 34 3 14 3 14 9 31 32 9 31 32 9 31 32 6 33 34 6 33 34 6 33 34 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 22 23 22 23 1 14 1 14 2 16 2 16 4 17 4 17 24 46 24 46 1 12 1 12 3 6 3 6 23 47 23 47 22 26 22 26 2 12 2 12 27 48 27 48 4 13 4 13 28 49 28 49 14 47 14 47 28 50 28 50 27 51 27 51 26 51 26 51 -0.9018 179.0113 -89.037 33.6194 151.79 145.8936 -91.45 26.7207 159.4771 -77.2408 40.4738 -75.2535 48.0286 165.7432 -73.3203 49.9384 167.5218 161.8511 -74.8903 42.6931 87.0726 -35.0152 -150.7554 -77.7632 160.149 44.4089 6.7195 -177.4721 170.8303 -13.3613 -80.7824 155.9237 39.8917 154.7569 31.463 -84.569 38.8134 -84.4804 159.4876 -92.9274 28.9556 146.6804 29.6258 151.5089 -90.7663 145.8359 -92.2811 25.4437 -50.8492 68.0174 -171.0937 -175.7291 -56.8625 64.0264 67.8128 -173.3206 -52.4317 -57.8787 60.8739 -178.6852 177.4142 -63.8332 56.6077 60.6852 179.4377 -60.1213 179.6845 -0.3624 -0.3805 179.5725 -179.86 0.2306 0.2039 -179.7055 -179.9874 0.0059 -0.0534 179.9399 -179.4176 0.5654 0.6284 -179.3886 -0.0776 -179.8339 179.8762 0.1199 -1.5802 178.3335 -179.5747 0.339 -156.6022 27.4977 21.424 -154.4761 -0.794 178.7741 -178.9621 0.606 0.0335 -179.9819 -179.9857 -0.0012 -179.8342 0.1726 0.185 -179.8082 -0.0058 -179.9995 179.9752 -0.0185 179.5898 -0.3931 -0.3949 179.6222 0.0081 -179.9883 179.993 -0.0034 0.6765 -178.8882 -179.567 0.8683 0.006 -179.9908 179.9996 0.0028 -0.0079 179.9916 179.9885 -0.0121 0.0008 -179.9986 179.9976 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 312 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 17462 LenP2D= 53174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.44D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00204 0.00331 0.00378 0.00391 0.00459 0.00668 0.00817 0.00914 0.01024 0.01235 0.01280 0.01426 0.01500 0.01580 0.01654 0.01709 0.01788 0.01810 0.01831 0.01959 0.02040 0.02062 0.02083 0.02084 0.02086 0.02105 0.02109 0.02123 0.02129 0.02157 0.03312 0.03347 0.03769 0.04026 0.04130 0.04398 0.04606 0.04811 0.05334 0.05368 0.05386 0.05425 0.05505 0.05567 0.05639 0.05727 0.06459 0.08317 0.09097 0.09353 0.09381 0.09563 0.11706 0.12344 0.12790 0.12856 0.12884 0.13078 0.15142 0.15740 0.15975 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16040 0.16095 0.16542 0.18802 0.19772 0.20988 0.21681 0.21752 0.22000 0.22012 0.22571 0.22589 0.22844 0.23212 0.24469 0.24508 0.24630 0.24836 0.24995 0.24999 0.25013 0.25044 0.25226 0.27769 0.28410 0.28656 0.29291 0.29587 0.30255 0.30912 0.31618 0.31672 0.31717 0.32046 0.32149 0.32205 0.32317 0.32405 0.32444 0.32519 0.32709 0.32812 0.33016 0.33059 0.33120 0.33222 0.33622 0.33703 0.33838 0.33998 0.34121 0.34204 0.34223 0.34239 0.34257 0.34420 0.34665 0.34690 0.34791 0.35473 0.37868 0.40006 0.40873 0.41579 0.42087 0.42759 0.43846 0.44091 0.44757 0.45304 0.45603 0.45746 0.46020 0.46851 0.47232 0.48726 0.63316 0.70653 0.90919 0.96080 1.10155 RFO step: Lambda=-3.00489309D-07. 1 2 3 0.00127719 0.00000225 0.00000000 0.00000063 0.00000004 0.00000004 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 R51 R52 R53 R54 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 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-0.00012 -0.00007 -0.00002 0.00005 0.00008 -0.00006 -0.00002 0.00003 0.00012 0.00003 0.00012 0.00011 0.00024 0.00011 0.00024 0.00014 0.00009 0.00028 0.00023 0.00136 -0.00123 0.00122 -0.00137 -0.00018 0.00009 -0.00005 0.00022 -0.00006 0.00000 -0.00010 -0.00003 0.00007 0.00003 0.00010 0.00007 0.00002 0.00005 -0.00001 0.00001 0.00008 -0.00001 0.00001 -0.00008 0.00001 0.00000 0.00008 0.00007 0.00001 -0.00027 -0.00012 -0.00041 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 2.60278 2.01832 2.46962 2.41438 2.40684 2.80744 2.80724 2.81518 2.78593 2.59654 1.94772 2.92646 2.11396 2.08549 2.93823 2.09326 2.09301 2.08691 2.08867 2.91273 2.11485 2.08998 2.91170 2.11246 2.08986 2.70351 2.71960 2.76444 2.82390 2.66374 2.70245 2.86435 2.67345 2.69909 2.78962 2.67978 2.82758 2.67534 2.08627 2.08807 2.09052 2.08817 2.08496 2.09183 2.66665 2.06654 2.06968 2.66153 2.06756 2.66378 2.06844 2.68130 2.06918 2.06943 1.86263 1.98306 1.98979 1.98313 2.15626 2.08978 2.03713 1.95849 1.93532 1.89024 1.90687 1.89636 1.87419 1.97114 1.91365 1.90592 1.90681 1.90247 1.86055 1.98629 1.90577 1.86512 1.89748 1.92080 1.88590 1.97074 1.93771 1.88662 1.91438 1.89656 1.85342 1.97309 1.92854 1.88222 1.91573 1.90412 1.85599 2.09198 2.11291 2.07830 2.10586 2.08471 2.09261 2.19033 2.05823 2.03462 2.07543 2.10710 2.10065 2.09948 2.09353 2.09018 2.11498 2.08506 2.08315 2.09941 2.10014 2.08364 2.15495 2.09504 2.03318 1.92343 1.94883 1.92918 1.88117 1.89911 1.88049 1.91985 1.95328 1.92290 1.88209 1.89243 1.89175 2.11809 2.11559 2.04950 2.09563 2.06852 2.11904 2.13517 2.02748 2.12054 2.09551 2.06646 2.12121 2.09958 2.06107 2.12254 2.09542 2.09426 2.09350 2.09727 2.09351 2.09241 0.00134 -3.14051 -1.36901 0.76877 2.82097 2.60434 -1.54106 0.51114 2.63834 -1.48657 0.53970 -1.33180 0.82648 2.85275 -1.40927 0.74553 2.76733 2.56411 -1.56427 0.45754 1.58044 -0.54302 -2.57881 -1.56648 2.59324 0.55745 -0.02459 3.11225 3.12218 -0.02417 -1.27266 2.87969 0.84709 2.85670 0.72586 -1.30673 0.81698 -1.31386 2.93673 -1.64769 0.48036 2.54274 0.48698 2.61503 -1.60577 2.51378 -1.64135 0.42104 -1.04314 1.04701 3.14015 3.06894 -1.12409 0.96905 1.04979 3.13994 -1.05010 -1.09233 0.99947 3.10554 3.02900 -1.16239 0.94369 1.00174 3.09354 -1.08357 -3.14102 0.00025 0.00032 3.14159 3.14059 -0.00075 -0.00076 3.14109 -3.14109 0.00058 0.00026 -3.14127 3.14030 -0.00113 -0.00097 3.14079 -0.00045 3.14060 3.14081 -0.00132 0.00101 -3.14084 -3.13991 0.00142 -3.13186 0.01431 0.00907 -3.12794 -0.00166 3.14146 3.14054 0.00048 -0.00021 3.14122 -3.14152 -0.00009 3.14103 -0.00063 -0.00085 3.14068 0.00009 -3.14138 -3.14122 0.00049 -3.14035 0.00107 0.00140 -3.14036 -0.00001 -3.14124 3.14142 0.00019 0.00120 3.14118 -3.13984 0.00014 0.00000 -3.14151 3.14147 -0.00004 0.00011 -3.14150 3.14132 -0.00029 -0.00010 3.14151 3.14141 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000022 0.007403 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.059912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 20 20 20 21 21 21 23 23 24 25 25 26 26 27 27 28 15 52 18 19 22 7 10 11 9 19 39 8 29 30 9 31 32 33 34 20 35 36 21 37 38 13 15 18 22 23 15 19 24 17 18 25 22 26 40 41 42 43 44 45 24 46 47 27 48 28 49 28 50 51 1.3773 1.0681 1.3069 1.2777 1.2737 1.4855 1.4854 1.4896 1.4742 1.374 1.0307 1.5487 1.1187 1.1036 1.5548 1.1077 1.1076 1.1043 1.1053 1.5414 1.1191 1.106 1.5408 1.1179 1.1059 1.4306 1.4392 1.4629 1.4943 1.4096 1.4301 1.5158 1.4147 1.4283 1.4761 1.4181 1.4963 1.4157 1.104 1.1049 1.1062 1.105 1.1033 1.1069 1.4111 1.0936 1.0952 1.4084 1.0941 1.4096 1.0946 1.4189 1.095 1.0951 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 15 7 7 10 9 9 19 5 5 5 8 8 29 7 7 7 9 9 31 6 6 6 8 8 33 5 5 5 20 20 35 5 5 5 21 21 37 13 13 15 12 12 22 15 15 19 1 1 12 17 17 18 16 16 22 2 2 12 3 3 6 10 10 10 40 40 41 11 11 11 43 43 44 4 4 13 13 13 24 14 14 23 16 16 27 17 17 28 25 25 28 26 26 27 1 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 52 10 11 11 19 39 39 8 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 20 35 36 35 36 36 21 37 38 37 38 38 15 18 18 22 23 23 19 24 24 12 14 14 18 25 25 22 26 26 12 16 16 6 14 14 40 41 42 41 42 42 43 44 45 44 45 45 13 17 17 24 46 46 23 47 47 27 48 48 28 49 49 28 50 50 27 51 51 106.7221 113.6254 114.0203 113.6321 123.5435 119.7375 116.7186 112.2089 110.8899 108.2988 109.2553 108.6584 107.3825 112.9341 109.6593 109.1945 109.2591 108.9927 106.6009 113.8036 109.1785 106.8661 108.7259 110.058 108.0553 112.9222 111.0247 108.0884 109.6851 108.6661 106.1902 113.0498 110.4996 107.8345 109.7668 109.097 106.3443 119.8606 121.0589 119.0805 120.657 119.4447 119.8983 125.4914 117.9287 116.58 118.9129 120.7279 120.3592 120.2904 119.9499 119.7597 121.1787 119.4648 119.3565 120.2889 120.325 119.3861 123.4726 120.0427 116.4834 110.2124 111.648 110.5378 107.7824 108.8102 107.7459 109.9971 111.9261 110.166 107.8359 108.4262 108.3899 121.3573 121.2138 117.4289 120.0711 118.5178 121.4111 122.3358 116.1671 121.4971 120.0648 118.3991 121.5361 120.2973 118.0904 121.6123 120.0587 119.9912 119.95 120.1644 119.9488 119.8868 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 52 52 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 19 19 19 39 39 39 9 9 39 39 5 5 5 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 15 15 18 18 13 13 18 18 13 13 15 15 12 12 23 23 12 12 22 22 19 19 24 24 15 15 24 24 15 15 19 19 18 18 25 25 17 17 25 25 17 17 18 18 16 16 26 26 16 16 22 22 13 13 46 46 16 16 48 48 17 17 49 49 25 25 50 1 1 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 15 15 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 15 15 15 15 19 19 19 19 24 24 24 24 17 17 17 17 18 18 18 18 25 25 25 25 22 22 22 22 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 12 14 8 29 30 8 29 30 20 35 36 20 35 36 21 37 38 21 37 38 8 33 34 8 33 34 3 14 3 14 9 31 32 9 31 32 9 31 32 6 33 34 6 33 34 6 33 34 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 22 23 22 23 1 14 1 14 2 16 2 16 4 17 4 17 24 46 24 46 1 12 1 12 3 6 3 6 23 47 23 47 22 26 22 26 2 12 2 12 27 48 27 48 4 13 4 13 28 49 28 49 14 47 14 47 28 50 28 50 27 51 27 51 26 51 26 0.061 -179.9508 -78.4421 44.0435 161.6253 149.1851 -88.3293 29.2525 151.0601 -85.2739 30.8163 -76.3798 47.2863 163.3765 -80.7677 42.7001 158.5419 146.8627 -89.6696 26.1723 90.5863 -31.0778 -147.7154 -89.6499 148.686 32.0484 -1.3218 178.2521 178.9079 -1.5183 -72.9875 164.9071 48.4443 163.6052 41.4997 -74.963 46.7355 -75.3699 168.1673 -94.3224 27.5924 145.7669 28.0074 149.9222 -91.9033 144.1317 -93.9534 24.221 -59.8013 59.9521 179.8776 175.7968 -64.4499 55.4757 60.1111 179.8645 -60.21 -62.5386 57.3188 177.9907 173.5904 -66.5522 54.1197 57.4313 177.2887 -62.0394 -179.9639 0.0174 0.0277 180.009 179.952 -0.0362 -0.0397 179.9721 -179.9737 0.0283 0.018 -179.9801 179.924 -0.0716 -0.0572 179.9472 -0.0322 179.9293 179.9492 -0.0893 0.0499 -179.9621 -179.92 0.068 -179.5203 0.8903 0.45 -179.1394 -0.0847 179.9874 179.9427 0.0148 -0.0082 179.9787 -179.99 -0.0031 179.9639 -0.038 -0.0543 179.9438 0.0039 -179.9907 -179.978 0.0274 -179.9336 0.062 0.0795 -179.925 -0.0015 -179.98 179.9856 0.0072 0.0678 179.9919 -179.8925 0.0316 -0.0001 -179.9955 179.9943 -0.0011 0.0054 -179.9946 179.9831 -0.0169 -0.0046 179.9954 179.9908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:20,21,10,11,28,27,8,26,25,23,24,9,7,17,16,13,14,12,22,18,15,19,6,5,4,2,1,3/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,28.1/rA:52OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6s8;s5;s5;;s12;;s1s12s14;;s16;s2s12s16;s3s6s14;s10;s11;s4s13s17;s13;s14s23;s16;s17;s25;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s20;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5366773 0.0622854 0.0573883 -13.97299 -10.01866 -10.00609 -10.00392 -10.00196 -9.94476 -9.94176 -9.94174 -9.94088 -9.93676 -9.93603 -9.93567 -9.93390 -9.93198 -9.93051 -9.92288 -9.92230 -9.90656 -9.89834 -9.89828 -9.88487 -9.86892 -9.84972 -1.02159 -0.99955 -0.99475 -0.97018 -0.83598 -0.82641 -0.81554 -0.81290 -0.75278 -0.71969 -0.71633 -0.70754 -0.69399 -0.67154 -0.64523 -0.63220 -0.62157 -0.60643 -0.59260 -0.57402 -0.55055 -0.54326 -0.54181 -0.52517 -0.51806 -0.51154 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -3.2485 -1.1923 3.5741 4.9748 -140.9215 -165.5285 -167.3538 0.8477 -5.0563 0.6627 17.0131 -7.5939 -9.4192 0.8477 -5.0563 0.6627 -300.1961 -63.3043 102.9276 0.6630 3.2633 153.0716 -21.6224 -23.9059 35.0666 -13.5798 -19235.3242 -861.0975 -2063.8355 424.9383 199.3080 432.3567 311.5680 557.7175 297.1038 -3810.4414 -3905.9086 -507.8220 102.9166 215.0179 203.1110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:20,21,10,11,28,27,8,26,25,23,24,9,7,17,16,13,14,12,22,18,15,19,6,5,4,2,1,3/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,28.1/rA:52OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6s8;s5;s5;;s12;;s1s12s14;;s16;s2s12s16;s3s6s14;s10;s11;s4s13s17;s13;s14s23;s16;s17;s25;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s20;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5436393 0.0604429 0.0554202 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= 298 299 300 300 300 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 17291 LenP2D= 52598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.39D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 299 300 300 300 300 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1261.00626673201 -1261.02833459942 -0.022067867414 -1260.84641169956 0.181922899867 -1259.35888515713 1.487526542423 -1259.93471757366 -0.575832416530 -1261.49064765762 -1.555930083957 -1261.45858862686 0.032059030759 -1260.34993914226 1.108649484607 -1260.34982518923 0.000113953027 -1253.32394143394 7.025883755292 -1245.04149347460 8.282447959338 -1260.99028021556 -15.948786740959 -1261.13197374482 -0.141693529266 -1261.47819693651 -0.346223191691 -1261.50172234445 -0.023525407939 -1261.53299279740 -0.031270452948 -1261.53507964355 -0.002086846152 -1261.53590220524 -0.000822561690 -1261.53604444376 -0.000142238514 -1261.53609139987 -0.000046956111 -1261.53610447214 -0.000013072276 -1261.53610560364 -0.000001131494 -1261.53610578203 -0.000000178393 -1261.53610582268 -0.000000040649 -1261.53610583256 -0.000000009885 -1261.53610583693 -0.000000004368 -1261.53610583733 -0.000000000395 -1261.53610583731 0.000000000015 -1261.53610583735 -0.000000000037 -1261.53610584 29 1.256487305589e+03 -7.891611428737e+03 2.898798731696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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. -1.27806658e+00 -4.69091942e-01 1.40614977e+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 48 49 50 51 52 8 8 8 8 7 7 6 6 6 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 1 1 1 0.002150881 -0.021884445 0.042037690 0.027865902 -0.037506823 0.066839247 0.036222158 0.036443134 -0.040296427 -0.029778124 0.037387750 -0.066847933 0.001046737 0.017379547 0.005782593 0.010124622 0.000250385 -0.000867644 -0.002982093 0.000031662 -0.007797384 0.003167636 0.000480502 0.006379334 -0.002318505 -0.007136241 -0.010406577 -0.005789152 -0.010588581 -0.003191563 0.005452722 -0.009646064 -0.001548315 -0.004099427 0.001734309 -0.000070933 -0.020125901 0.002185380 0.004102990 0.002268659 -0.003383505 0.004768936 0.001746615 0.002388564 -0.009132803 0.010965127 -0.002769009 0.000817090 0.005670280 0.002305909 -0.007572394 -0.023052499 0.031401660 -0.055643647 -0.030183920 -0.040658987 0.037436859 0.001845315 -0.002287646 0.000107432 -0.008289702 0.001122577 -0.000062092 0.031544958 -0.033752683 0.058349631 0.010015292 0.005777829 -0.015902809 -0.004259255 0.008643242 -0.015672389 -0.001516940 -0.005577865 0.012475997 -0.010318390 0.005204249 -0.006418548 -0.000581984 -0.006061988 0.013193342 -0.010099932 0.006135612 -0.008411808 0.004462628 0.002755718 0.003025729 0.007299511 -0.004745437 0.006722036 -0.004063585 -0.001753895 0.000186036 0.001044374 0.002484416 -0.000873387 -0.005029559 -0.001422307 0.009203718 -0.002192748 0.002914893 -0.000061149 -0.000975451 0.004546156 0.000066777 -0.000372742 0.001152157 -0.003609566 -0.000961429 0.003390006 0.002959226 -0.004471013 0.000275169 0.001947275 -0.006753037 0.003960694 -0.000496576 -0.002986032 -0.003268394 0.000450999 0.003393092 0.003186243 -0.003424784 0.006456920 0.000312751 0.005335390 0.003963880 -0.005234388 -0.000778989 0.001749988 0.001233508 -0.001501911 0.002324403 0.005583877 -0.006868417 -0.001923295 -0.000595556 0.001734379 -0.000147282 -0.001728351 0.004651148 0.001129709 0.000207016 -0.000995051 0.001849958 -0.000251115 -0.000317344 -0.001809729 -0.000540644 0.002006542 -0.002647286 0.000556980 0.000060842 0.003967648 0.009362027 -0.021870796 0.066847933 0.015766528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1261.56402605442 -1261.56404616062 -0.000020106203 -1261.36339161121 0.200654549409 -1261.45091287693 -0.087521265717 -1261.52875705710 -0.077844180171 -1261.55711775234 -0.028360695243 -1261.56281673865 -0.005698986302 -1261.56390712340 -0.001090384753 -1261.56404771378 -0.000140590383 -1261.56405492903 -0.000007215246 -1261.56405493576 -0.000000006733 -1261.56405493478 0.000000000981 -1261.56405493869 -0.000000003914 -1261.56405494455 -0.000000005852 -1261.56405494757 -0.000000003021 -1261.56405494947 -0.000000001899 -1261.56405495183 -0.000000002365 -1261.56405495329 -0.000000001462 -1261.56405495350 -0.000000000211 -1261.56405495351 -0.000000000010 -1261.56405495 20 1.255402656975e+03 -7.835688918915e+03 2.871455043689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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 V V V V V V V V V V V V V V V -18.803337 -18.790690 -18.768408 -18.727506 -14.017821 -13.985109 -10.018551 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-0.007128 0.026754 0.068249 0.084620 0.085815 0.086648 0.091730 0.096580 0.100178 0.102305 0.108451 0.111904 0.113242 0.118348 0.120494 0.127227 0.131205 0.134216 0.140780 0.142272 0.146766 0.153482 0.156487 0.159897 0.169051 0.171278 0.173696 0.176319 0.179497 0.182388 0.185555 0.187465 0.191041 0.193363 0.197304 0.198477 0.202798 0.209348 0.214472 0.216885 0.217694 0.226252 0.229222 0.231063 0.235555 0.239342 0.243979 0.252109 0.253494 0.259003 0.269275 0.270591 0.272804 0.274696 0.279102 0.285318 0.286917 0.296936 0.297810 0.304583 0.313956 0.316600 0.316860 0.318534 0.322389 0.326473 0.329091 0.333945 0.339387 0.345234 0.347203 0.350584 0.354538 0.355977 0.358163 0.360026 0.365504 0.368824 0.371886 0.376964 0.383904 0.387054 0.394586 0.396365 0.401791 0.405000 0.410377 0.420981 0.421707 0.437579 0.442040 0.447453 0.452404 0.455057 0.459425 0.465983 0.467289 0.471618 0.478381 0.482321 0.485260 0.491128 0.497225 0.503357 0.503832 0.522520 0.534525 0.541220 0.545622 0.557243 0.566287 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41.527121 41.550688 41.585383 29.116047 29.116896 29.117047 29.117443 22.044532 22.049606 15.954131 15.954692 15.954157 15.956387 15.951901 15.950976 15.952036 15.952064 15.952676 15.955410 15.955577 15.953900 15.953777 15.953666 15.953275 15.958746 15.959225 15.958367 15.959263 15.957471 15.957125 15.956504 2.417078 2.673700 2.604185 2.450677 2.083681 1.754944 1.592532 1.548139 1.613476 1.681686 1.665525 1.735948 1.531828 1.402449 1.519913 1.758988 1.588654 1.533287 1.564376 1.692251 1.416706 1.512577 1.544544 1.497670 1.533325 1.382356 1.365951 1.663197 1.523734 1.554982 1.565389 1.319744 1.377246 1.147678 1.131007 1.335905 1.457585 1.320285 1.109937 1.917065 1.279385 1.435514 1.438899 1.376372 1.679262 1.506265 1.916527 1.306712 1.376720 1.372307 1.318494 1.618002 1.486385 1.626397 1.243530 1.560494 1.659058 1.380146 1.297616 1.358011 1.195734 1.181854 1.322699 1.246142 1.566274 1.298132 1.304961 2.493625 1.743379 2.383808 2.026730 2.330106 1.708701 1.859104 1.687685 1.569789 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1.923613 2.198224 2.164628 1.949152 2.425036 2.745290 2.783682 2.673196 2.189746 2.599789 2.912652 2.527685 2.575283 2.558449 2.276675 2.497669 2.450471 2.614145 2.421549 2.347144 2.341647 2.603556 2.493683 2.410608 2.443886 2.601774 2.422759 2.563967 2.656390 2.771659 2.646336 2.598874 2.817216 2.873700 2.938137 2.813972 2.934286 2.879294 2.782498 2.769378 2.836039 2.925498 2.925987 2.776560 2.881462 2.825613 2.885983 2.760846 2.657996 2.763409 2.786307 2.698643 2.673939 2.678273 2.781164 2.793158 2.869422 2.706264 2.702249 2.790595 2.894433 3.043079 2.901389 2.791930 2.912133 2.924170 3.092986 2.994984 2.902060 2.944822 2.892518 2.840998 3.012479 2.979344 2.920189 2.806310 2.866247 2.968706 3.008375 3.783614 3.777760 5.221627 5.250197 5.115239 5.147031 57.416245 57.408292 57.415261 57.404010 57.411180 57.407866 57.403243 57.410147 57.410273 57.412932 57.397203 57.402679 57.385791 57.400386 57.379661 57.381959 57.400251 57.392655 57.394601 57.397575 57.382348 57.381692 80.073090 80.072249 105.843356 105.846833 105.840315 105.844156 1.255402656975D+03 PT26349.300S Mon Oct 2 18:06:09 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13221 0.85955 0.93649 0.89820 1.22156 1.20457 1.05587 0.43557 0.44965 0.26478 1.13238 0.85932 0.95906 0.87069 1.26945 1.03169 1.12087 0.41649 0.34069 0.27673 1.13239 0.85929 0.96310 0.85305 1.21562 1.12634 1.08336 0.34388 0.35241 0.33252 1.13244 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0.83176 0.88436 -0.11414 0.06071 -0.08378 1.17435 0.81370 0.75216 0.49817 0.92381 0.81807 0.86409 -0.05406 0.04657 -0.11325 1.17454 0.81360 0.78225 0.38676 0.94151 0.74432 0.80682 0.09132 0.14949 0.14944 1.17449 0.81393 0.78503 0.23539 0.89380 0.78876 0.81896 0.08481 0.14171 0.10518 1.17426 0.81434 0.72742 0.67628 0.90218 0.88793 0.91297 0.18789 0.17413 0.21014 1.17424 0.81431 0.72390 0.69741 0.92703 0.90987 0.87482 0.20934 0.20785 0.15865 1.17454 0.81362 0.78282 0.39310 0.92374 0.75026 0.81749 0.32265 0.15351 0.14174 1.17435 0.81395 0.75082 0.58558 0.91667 0.81570 0.88855 0.09634 0.20977 0.18566 1.17442 0.81391 0.75600 0.59993 0.94623 0.77989 0.87150 0.08305 0.17207 0.15973 1.17439 0.81396 0.75607 0.56413 0.92010 0.80611 0.88214 0.04735 0.21101 0.19498 1.17439 0.81395 0.75608 0.56856 0.91285 0.80693 0.88884 0.06788 0.20585 0.18164 1.17443 0.81411 0.75733 0.54163 0.92779 0.79921 0.87275 0.05392 0.16227 0.12359 1.17443 0.81410 0.75821 0.54285 0.94690 0.79348 0.85652 0.15182 0.14578 0.03882 0.51323 0.29411 0.51280 0.22579 0.51125 0.28388 0.51455 0.28727 0.50698 0.22784 0.51562 0.27349 0.51243 0.29296 0.51827 0.27807 0.51343 0.28955 0.51846 0.28438 0.47459 0.14616 0.50934 0.26720 0.51183 0.27595 0.50955 0.28555 0.50976 0.28170 0.50566 0.20966 0.50981 0.29523 0.50915 0.19701 0.50579 0.20212 0.51010 0.19685 0.50919 0.19634 0.51454 0.24246 0.51450 0.24240 0.42147 0.17319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O N N C C C 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 H H H -0.483363 -0.332229 -0.309113 -0.184535 -0.092942 -0.376761 -0.399663 -0.352115 -0.396840 -0.328178 -0.325385 0.019945 0.351496 0.123159 0.125502 0.297901 0.276367 -0.040040 0.157948 -0.667539 -0.697410 -0.273476 -0.437404 -0.356722 -0.370235 -0.376972 -0.227029 -0.222913 0.192653 0.261410 0.204873 0.198181 0.265182 0.210894 0.194616 0.203668 0.197019 0.197158 0.379249 0.223459 0.212226 0.204900 0.208538 0.284673 0.194961 0.293841 0.292094 0.293044 0.294467 0.243004 0.243101 0.405336 0.00000 -4.34147306e-01 -3.54431321e-01 1.39586752e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1035 -0.9009 3.5479 3.8232 -125.7452 -168.3646 -170.0355 4.6652 -4.1655 0.8337 28.9699 -13.6495 -15.3204 4.6652 -4.1655 0.8337 -202.3348 -64.5840 93.6730 10.9047 -27.7881 141.0160 -5.8118 -26.2769 32.6809 -13.9679 -18919.9232 -971.4640 -1968.1065 437.3699 176.3183 329.3368 420.7289 602.6317 398.3818 -3990.9975 -4028.8365 -491.4869 94.1921 196.9651 179.5202 0 -1261.564055 2.519E-9 4.441E-5 21.5383849,-10.1480517,-11.3903332,3.4684506,-3.096952,0.6198533 C01 [X(C22H24N2O4)] -0.4341473 -0.3544313 1.3958675 @ -0.000028012 0.000001545 0.000082715 -0.000018155 0.000056003 -0.000074163 -0.000019139 0.000048906 0.000090760 0.000009979 -0.000006818 0.000023578 -0.000016568 -0.000079752 0.000025641 -0.000010112 0.000097056 0.000141542 -0.000100970 -0.000024551 0.000082128 0.000065528 0.000006485 -0.000043161 -0.000037126 -0.000041485 -0.000008532 0.000039779 0.000007620 0.000068085 0.000010031 0.000072732 -0.000088541 -0.000002454 0.000022555 -0.000059114 0.000059090 -0.000010781 0.000019389 0.000019884 0.000056526 0.000042313 -0.000053335 -0.000024535 0.000038006 -0.000063017 0.000012454 -0.000030658 -0.000010790 -0.000029538 0.000039994 0.000097984 -0.000102431 0.000151129 -0.000043285 -0.000168122 -0.000225831 -0.000009806 0.000006906 -0.000004475 0.000027920 -0.000011835 -0.000029419 -0.000039897 0.000054836 -0.000077315 -0.000037103 -0.000008401 -0.000014001 0.000039584 0.000045943 0.000009924 0.000042555 -0.000010722 -0.000002993 0.000018412 0.000011941 -0.000017966 -0.000019836 -0.000003851 0.000002860 -0.000016524 -0.000003385 0.000006974 0.000006505 0.000005060 0.000012893 0.000001861 0.000012034 -0.000006506 -0.000009952 0.000008800 -0.000026186 0.000012047 0.000004576 0.000015328 0.000021433 0.000011896 -0.000012086 0.000000625 0.000012080 0.000005766 -0.000005195 0.000000818 0.000006339 0.000009774 -0.000011716 -0.000008380 0.000000129 -0.000033220 0.000008783 0.000021739 0.000013727 0.000005985 0.000030620 -0.000040374 -0.000058226 -0.000011676 -0.000004478 -0.000007492 0.000005048 -0.000001527 -0.000016334 0.000010826 0.000000172 0.000002622 -0.000000626 0.000004520 -0.000000926 -0.000001195 0.000019514 0.000027907 -0.000015602 0.000018102 -0.000011174 0.000005594 0.000021640 0.000012255 -0.000013868 -0.000010541 -0.000008357 -0.000004272 -0.000007176 -0.000002103 -0.000003871 0.000002216 0.000003839 -0.000003563 -0.000007191 -0.000001187 -0.000003121 -0.000002428 -0.000000667 0.000042124 0.000008198 -0.000090966 356.2463999999997 AuxInfo=1/0/N:20,21,10,11,28,27,8,26,25,23,24,9,7,17,16,13,14,12,22,18,15,19,6,5,4,2,1,3/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,28.1/rA:52OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6s8;s5;s5;;s12;;s1s12s14;;s16;s2s12s16;s3s6s14;s10;s11;s4s13s17;s13;s14s23;s16;s17;s25;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s20;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000149891 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:20,21,10,11,28,27,8,26,25,23,24,9,7,17,16,13,14,12,22,18,15,19,6,5,4,2,1,3/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,28.1/rA:52OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6s8;s5;s5;;s12;;s1s12s14;;s16;s2s12s16;s3s6s14;s10;s11;s4s13s17;s13;s14s23;s16;s17;s25;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s20;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12932.inp" -scrdir="/scratch/" chk=000149891-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 000149891 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 16 16 16 16 14 14 12 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000421 0.000072 0.103622 0.023841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.621906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2447.2672004619 328 768 328 101 101 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 52 52 52 1.00e+00 60 F C22H24N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:20,21,10,11,28,27,8,26,25,23,24,9,7,17,16,13,14,12,22,18,15,19,6,5,4,2,1,3/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,28.1/rA:52OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6s8;s5;s5;;s12;;s1s12s14;;s16;s2s12s16;s3s6s14;s10;s11;s4s13s17;s13;s14s23;s16;s17;s25;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s20;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5436393 0.0604429 0.0554202 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= 23436 NPrTT= 119976 LenC2= 17291 LenP2D= 52598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.39D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 299 299 300 300 300 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1261.03790732669 -1261.00212474244 0.035782584258 -1260.61713466015 0.384990082292 -1259.45555294679 1.161581713356 -1260.15863079997 -0.703077853185 -1261.52807950921 -1.369448709239 -1261.50992344830 0.018156060912 -1260.48546301405 1.024460434254 -1260.48542308461 0.000039929443 -1254.07453124916 6.410891835447 -1244.10615079896 9.968380450200 -1260.96306941755 -16.856918618596 -1260.83679760209 0.126271815466 -1261.52831451007 -0.691516907979 -1261.51887878754 0.009435722533 -1260.88610516086 0.632773626677 -1261.55989324403 -0.673788083174 -1260.53414941660 1.025743827433 -1261.19569845186 -0.661549035261 -1261.54023951825 -0.344541066391 -1260.75492373931 0.785315778946 -1260.75463779353 0.000285945778 -1260.63307266437 0.121565129160 -1260.63195000504 0.001122659327 -1260.63190886350 0.000041141539 -1260.63190821697 0.000000646527 -1260.63190816421 0.000000052768 -1260.63190816489 -0.000000000685 -1260.63190816618 -0.000000001290 -1153.82520932927 106.806698836915 -1246.40408165701 -92.578872327746 -1260.99384158269 -14.589759925673 -1261.32746840924 -0.333626826551 -1261.44354428669 -0.116075877458 -1261.50031003617 -0.056765749480 -1261.54756513956 -0.047255103389 -1260.52627182548 1.021293314087 -1260.54163941811 -0.015367592635 -1260.53668856601 0.004950852106 -1260.53746512941 -0.000776563409 -1260.53752520882 -0.000060079409 -1260.56075885336 -0.023233644533 -1260.56562445359 -0.004865600230 -1260.56507045267 0.000554000917 -1260.56274591367 0.002324538994 -1260.55887236194 0.003873551734 -1260.55943613075 -0.000563768806 -1260.56149770853 -0.002061577788 -1260.55785122840 0.003646480130 -1260.56092595060 -0.003074722194 -1260.55916736484 0.001758585756 -1260.55748252968 0.001684835163 -1260.55754358203 -0.000061052354 -1137.54543264227 123.012110939768 -1244.84564756403 -107.300214921768 -1260.88381342223 -16.038165858200 -1261.22002426337 -0.336210841138 -1261.41877352487 -0.198749261503 -1261.48803133902 -0.069257814147 -1261.54665450011 -0.058623161085 -1260.54824035907 0.998414141035 -1260.53871468111 0.009525677958 -1260.54093902137 -0.002224340256 -1260.54089478056 0.000044240808 -1260.59186528475 -0.050970504191 -1260.54098225097 0.050883033782 -1260.54048243201 0.000499818961 -1260.54175852952 -0.001276097509 -1260.54244325584 -0.000684726317 -1260.54447907696 -0.002035821120 -1260.55303689719 -0.008557820231 -1260.55522471277 -0.002187815586 -1260.55672395971 -0.001499246942 -1260.59816100139 -0.041437041674 -1260.58042371289 0.017737288503 -1260.57859476096 0.001828951923 -1260.58880716591 -0.010212404951 -1260.61877383830 -0.029966672381 -1261.54999736657 -0.931223528270 -1261.55975770512 -0.009760338557 -1261.56164407434 -0.001886369214 -1260.61731636717 0.944327707166 -1260.68477058418 -0.067454217007 -1260.70251254231 -0.017741958129 -1260.74658160115 -0.044069058844 -1261.56389325264 -0.817311651488 -1261.56368539549 0.000207857149 -1261.56393972211 -0.000254326620 -1261.56390445236 0.000035269753 -1261.56389803332 0.000006419038 -1261.56394098229 -0.000042948969 -1261.56395329644 -0.000012314150 -1261.56395328002 0.000000016419 -1261.56395390632 -0.000000626303 -1261.56395400864 -0.000000102317 -1261.56395400711 0.000000001529 -1261.56395400902 -0.000000001914 -1261.56395400930 -0.000000000280 -1261.56395400932 -0.000000000017 -1261.56395400932 0.000000000004 -1261.56395401 100 1.255403281535e+03 -7.835690830164e+03 2.871456394159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 402653184 MDV= 402431851 LenX= 402431851 LenY= 402323826 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652332 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= 610000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 1.79D+06 1.34D+03. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 3.46D+05 9.80D+01. 156 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 3.81D+02 1.49D+00. 156 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.65D-01 3.15D-02. 103 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 3.27D-05 6.36D-04. 19 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 3.74D-09 7.81D-06. 2 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 3.59D-13 7.87D-08. 1 vectors produced by pass 7 Test12= 2.29D-14 1.00D-09 XBig12= 1.32D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.55D-13 Solved reduced A of dimension 749 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 546.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1210.802 -9.622 286.482 20.771 4.167 142.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16657.200S Mon Oct 2 19:16:47 2017 -18.80333 -18.79067 -18.76839 -18.72749 -14.01781 -13.98507 -10.01853 -10.00595 -10.00525 -10.00200 -9.94958 -9.94826 -9.94688 -9.94654 -9.94207 -9.93912 -9.93866 -9.93640 -9.93401 -9.93161 -9.92726 -9.92624 -9.91716 -9.91047 -9.90938 -9.89423 -9.88064 -9.85998 -1.00188 -0.96462 -0.96081 -0.93975 -0.83809 -0.82872 -0.82029 -0.80521 -0.74985 -0.71750 -0.71269 -0.70391 -0.69835 -0.67861 -0.65235 -0.63571 -0.61948 -0.60701 -0.59439 -0.56865 -0.55401 -0.54808 -0.54609 -0.52662 -0.51546 -0.50698 -0.49458 -0.48307 -0.46707 -0.45868 -0.44806 -0.43184 -0.42617 -0.42200 -0.41901 -0.41366 -0.41338 -0.40682 -0.40167 -0.39912 -0.38870 -0.38316 -0.37941 -0.37586 -0.37275 -0.36910 -0.36220 -0.35813 -0.34778 -0.34445 -0.34019 -0.33810 -0.33421 -0.32917 -0.32611 -0.32107 -0.31523 -0.31205 -0.30556 -0.30437 -0.29870 -0.29510 -0.28141 -0.27482 -0.26380 -0.25572 -0.25231 -0.24726 -0.22677 -0.22128 -0.21181 -0.20475 -0.15651 -0.15396 -0.10434 -0.07781 -0.05691 -0.02713 -0.00710 0.02676 0.06826 0.08463 0.08583 0.08666 0.09174 0.09657 0.10017 0.10231 0.10846 0.11191 0.11324 0.11835 0.12050 0.12722 0.13122 0.13423 0.14079 0.14228 0.14676 0.15349 0.15650 0.15991 0.16905 0.17129 0.17370 0.17637 0.17951 0.18240 0.18556 0.18746 0.19105 0.19336 0.19733 0.19850 0.20282 0.20935 0.21450 0.21689 0.21771 0.22625 0.22929 0.23108 0.23556 0.23937 0.24398 0.25215 0.25356 0.25904 0.26928 0.27064 0.27283 0.27469 0.27910 0.28535 0.28692 0.29693 0.29783 0.30459 0.31395 0.31663 0.31685 0.31853 0.32241 0.32648 0.32909 0.33398 0.33939 0.34528 0.34720 0.35060 0.35453 0.35608 0.35820 0.36007 0.36551 0.36884 0.37188 0.37699 0.38392 0.38707 0.39460 0.39638 0.40179 0.40501 0.41040 0.42101 0.42173 0.43759 0.44205 0.44753 0.45241 0.45505 0.45941 0.46598 0.46729 0.47161 0.47837 0.48233 0.48527 0.49113 0.49724 0.50335 0.50385 0.52250 0.53453 0.54122 0.54565 0.55723 0.56626 0.56913 0.58230 0.58957 0.59794 0.60725 0.61432 0.64739 0.65112 0.66200 0.66416 0.66715 0.70965 0.72647 0.73083 0.74290 0.75304 0.77421 0.77772 0.78857 0.79263 0.81085 0.82198 0.83535 0.85003 0.85298 0.86267 0.87241 0.89237 0.89797 0.90573 0.91733 0.92556 0.93203 0.93791 0.95680 0.95816 0.96447 0.96796 0.97980 0.99097 0.99736 1.00620 1.01354 1.03586 1.03817 1.05171 1.06752 1.07606 1.08030 1.08875 1.09294 1.10095 1.11322 1.11490 1.12947 1.13657 1.14002 1.16644 1.17363 1.18402 1.19390 1.19928 1.20568 1.21302 1.22198 1.23362 1.26321 1.27649 1.30125 1.30817 1.32288 1.34213 1.37564 1.38057 1.40602 1.45084 1.47126 1.49738 1.57450 1.63347 1.70589 1.74360 1.77308 22.21649 22.42108 22.48031 22.50119 22.52899 22.53220 22.55143 22.56246 22.56606 22.58555 22.61618 22.62038 22.64900 22.65106 22.66312 22.67698 22.68946 22.69367 22.70555 22.73893 22.76395 22.77970 31.52020 31.54303 41.51430 41.52713 41.55071 41.58540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O N N C C C 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 H H H -0.483377 -0.332303 -0.309220 -0.184579 -0.092677 -0.376916 -0.399667 -0.352298 -0.396641 -0.328120 -0.325642 0.019911 0.351287 0.123158 0.125665 0.297797 0.276380 -0.039666 0.158156 -0.667692 -0.697195 -0.273309 -0.437507 -0.356869 -0.370263 -0.376942 -0.227091 -0.222934 0.192629 0.261378 0.204902 0.198193 0.265107 0.210881 0.194596 0.203665 0.197056 0.197199 0.379264 0.223487 0.212269 0.204939 0.208500 0.284640 0.194932 0.293841 0.292123 0.293034 0.294450 0.243022 0.243111 0.405334 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 27 28 O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.078043 -0.332303 -0.309220 -0.184579 -0.092677 0.002349 0.054340 0.050798 0.079347 0.070141 0.068613 0.019911 0.351287 0.123158 0.125665 0.297797 0.276380 -0.039666 0.158156 -0.026996 -0.009123 -0.273309 -0.143667 -0.064746 -0.077229 -0.082493 0.015932 0.020177 0.00000 -5.09873672e-01 -1.35989164e+00 3.89009303e-01 1.21080224e+03 -9.62228398e+00 2.86481655e+02 2.07712576e+01 4.16677427e+00 1.42742988e+02 -7.0169 -4.6309 -0.0007 0.0007 0.0010 3.7033 6.5198 20.7262 29.7769 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.0124 20.5831 29.7066 37.5822 50.3958 64.5272 75.0981 88.7953 94.9375 98.1015 108.9862 128.6219 147.5669 182.7096 185.1020 192.3846 219.6116 240.4492 249.5391 260.8248 272.9330 278.4710 291.4927 304.1943 331.4378 350.6812 378.5213 393.7421 404.0172 420.8873 424.7981 431.6818 448.5426 451.4485 462.2748 471.5758 484.7973 503.8088 544.5213 560.6982 579.0704 646.1767 651.7861 667.6479 680.5472 702.1745 711.1840 723.3150 756.1894 763.1607 785.8921 787.9038 792.1709 795.2057 803.0458 826.4512 848.3508 873.6658 889.1640 898.8920 902.1457 937.0594 939.8421 980.5940 993.5314 997.7752 1009.1972 1015.5973 1018.2776 1035.7438 1041.6004 1055.6783 1058.8113 1066.7630 1075.4061 1084.8814 1087.9303 1090.7170 1111.0137 1143.0439 1161.7086 1171.2270 1179.1573 1194.9190 1200.3350 1225.3233 1231.0747 1246.6721 1259.0296 1269.6000 1281.1783 1285.4019 1294.7898 1298.7089 1308.5287 1336.0939 1346.1365 1356.3252 1358.6500 1360.7189 1376.0253 1385.1699 1391.7270 1397.7432 1399.2537 1425.1771 1442.4180 1446.9829 1448.3868 1459.3168 1461.4286 1463.2663 1470.0860 1472.2784 1478.8702 1483.6471 1486.3871 1500.9030 1522.5696 1540.3239 1560.1786 1561.0868 1584.7388 1605.5036 1609.5247 1624.4928 2334.8792 2860.4784 2867.0983 2879.3596 2979.0868 2982.5299 2982.8234 3010.2298 3024.1384 3028.1532 3038.6692 3062.6380 3073.1301 3075.5667 3076.9914 3090.4841 3095.2448 3139.3122 3151.6224 3153.8852 3164.7832 3172.4083 3174.3798 3384.2586 4.2379 4.0049 4.5863 4.9758 6.1390 3.6225 4.0616 3.8406 2.7920 3.5688 4.5395 3.8607 6.3918 6.0788 4.1136 1.5033 1.1609 3.0391 3.7630 6.1144 2.2727 4.6724 4.4387 2.0558 7.6624 2.2356 7.2394 6.7699 6.2756 3.3529 2.5029 5.0520 4.1158 3.2526 5.0727 2.9199 3.6129 3.6130 7.9762 5.3537 7.1813 6.5582 6.1680 5.9603 6.4369 2.9890 4.5240 2.8731 4.2122 5.1295 1.1765 1.2172 1.6068 2.0384 1.6660 2.5908 2.4931 5.0779 2.3816 2.1112 1.4591 2.0611 1.9953 4.0408 2.4582 1.3972 3.7606 1.3672 1.3808 2.2674 2.3568 1.0703 2.3851 2.4295 2.1008 1.9801 2.3214 2.4979 1.8907 1.7816 1.6953 1.1509 2.5675 2.1643 1.9201 1.4805 1.6861 2.7733 1.3991 1.8442 1.2325 3.2246 1.2371 1.1886 3.5659 1.3526 1.3502 2.7952 1.5603 1.3747 1.2986 1.2274 6.5912 5.9275 1.2488 5.9504 2.7953 1.1042 2.7034 1.0578 1.0889 1.0993 1.2223 2.0518 1.0711 1.0685 1.0713 1.0594 5.6509 2.0228 6.6462 3.6724 6.6775 4.4077 4.7588 3.5238 1.0827 1.0713 1.0711 1.0712 1.0364 1.0483 1.0478 1.0623 1.0868 1.0888 1.0977 1.0913 1.0986 1.1035 1.0985 1.1004 1.1005 1.0865 1.0892 1.0903 1.0949 1.0955 1.1000 1.0813 0.0000 0.0010 0.0024 0.0041 0.0092 0.0089 0.0135 0.0178 0.0148 0.0202 0.0318 0.0376 0.0820 0.1196 0.0830 0.0328 0.0330 0.1035 0.1381 0.2451 0.0997 0.2135 0.2222 0.1121 0.4959 0.1620 0.6111 0.6184 0.6035 0.3500 0.2661 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