Gaussian 09 GINC-KIMIK2075 CBGUSER 000149322 EM64L-G09RevD.01 30-Jul-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 346.27299999999974 0 1 AuxInfo=1/0/N:19,28,26,27,25,24,23,22,21,20,18,15,8,16,17,14,13,12,11,9,6,4,10,5,7,3,1,2/E:(14,15)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51OONC3C3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3s4;s5;s5;s4;s9s11;s10;s10;s6;s1s7;s2s7;s9;s7;s13s15;s14s18;s11;s12;s13;s14;s22;s24s25;s23s26;s8;s8;s3;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26619.inp" -scrdir="/scratch/" chk=000149322.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 000149322 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 16 16 14 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 16 50 17 51 7 8 31 6 8 11 6 9 10 15 16 17 19 29 30 12 18 13 14 12 22 23 20 24 21 25 20 32 33 34 35 36 21 37 38 39 40 41 42 26 43 28 44 27 45 27 46 28 47 48 49 1.423 0.9719 1.4224 0.9719 1.4561 1.4579 1.0201 1.3976 1.5075 1.3987 1.4116 1.4205 1.4235 1.4014 1.5421 1.5407 1.5363 1.0898 1.0901 1.4383 1.4137 1.4163 1.4115 1.4171 1.406 1.4183 1.3977 1.4026 1.3944 1.4031 1.3934 1.0842 1.0965 1.0915 1.0965 1.0916 1.3973 1.087 1.097 1.0947 1.0968 1.0881 1.0881 1.3912 1.0838 1.3975 1.087 1.3925 1.088 1.3923 1.088 1.3857 1.0858 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 16 17 7 7 8 6 6 8 6 6 9 4 4 5 3 3 3 16 16 17 3 3 3 4 4 29 5 5 12 5 5 13 4 4 12 9 9 11 10 10 20 10 10 21 6 6 20 1 1 1 7 7 33 2 2 2 7 7 35 9 9 21 7 7 7 38 38 39 13 13 15 14 14 18 11 11 26 12 12 28 13 13 27 14 14 27 22 22 28 24 24 25 23 23 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 50 51 8 31 31 8 11 11 9 10 10 5 15 15 16 17 19 17 19 19 4 29 30 29 30 30 12 18 18 13 14 14 12 22 22 11 23 23 20 24 24 21 25 25 20 32 32 7 33 34 33 34 34 7 35 36 35 36 36 21 37 37 38 39 40 39 40 40 15 41 41 18 42 42 26 43 43 28 44 44 27 45 45 27 46 46 28 47 47 25 48 48 26 49 49 107.721 107.7653 110.9046 109.7724 109.5863 119.0382 121.5374 119.4244 120.1783 118.828 120.9937 119.649 120.4035 119.9475 108.4107 108.424 107.841 112.5357 110.5122 108.9856 111.8074 114.285 114.1046 108.2201 107.9835 99.5999 119.4999 116.7873 123.7128 120.5119 120.213 119.2751 120.0024 119.4256 120.5721 119.133 124.2379 116.6291 119.2747 119.7339 120.9914 118.9729 119.8454 121.1816 120.9336 124.3282 114.7071 111.6908 108.0089 103.7164 111.9851 113.0225 107.9616 110.9271 108.2872 103.9584 112.1741 113.1298 107.9342 122.3689 121.1716 116.4596 111.0962 112.6493 111.2326 106.965 107.3652 107.259 120.5043 120.6479 118.8463 120.6642 120.6983 118.6374 121.1032 124.3816 114.4773 122.2425 121.1553 116.6022 120.5706 120.6447 118.7847 120.5554 120.6323 118.8122 119.5185 120.2718 120.2077 120.0196 119.9866 119.9937 119.9346 119.9316 120.1337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 50 50 50 51 51 51 8 8 8 31 31 31 7 7 7 31 31 31 8 8 11 11 6 6 6 11 11 11 6 6 8 8 9 9 10 10 6 6 10 10 6 6 9 9 4 4 5 5 3 3 3 17 17 17 19 19 19 3 3 3 16 16 16 19 19 19 3 3 3 16 16 16 17 17 17 5 5 18 18 5 5 12 12 5 5 14 14 5 5 13 13 4 4 22 22 4 4 12 12 9 9 11 11 10 10 24 24 10 10 20 20 10 10 25 25 10 10 21 21 6 6 32 32 9 9 37 37 11 11 43 43 12 12 44 44 13 13 45 45 14 14 46 46 22 22 47 47 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 8 8 8 8 8 8 11 11 11 11 6 6 6 6 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 12 12 12 12 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 20 20 20 20 21 21 21 21 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 28 28 28 28 7 33 34 7 35 36 16 17 19 16 17 19 4 29 30 4 29 30 5 15 5 15 3 29 30 3 29 30 12 22 12 22 4 15 4 15 12 18 12 18 13 14 13 14 20 32 20 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 38 39 40 38 39 40 38 39 40 11 23 11 23 21 37 21 37 20 24 20 24 21 25 21 25 9 23 9 23 26 43 26 43 28 44 28 44 15 41 15 41 27 45 27 45 18 42 18 42 27 46 27 46 13 41 13 41 14 42 14 42 28 47 28 47 26 49 26 49 25 48 25 48 24 48 24 48 23 49 23 49 -73.6253 49.9449 164.3466 77.0714 -46.4291 -161.031 60.6804 -61.7747 -179.6433 -60.5602 176.9846 59.116 179.5686 56.2019 -57.5208 -59.0812 177.552 63.8294 -179.9802 0.0152 -0.0146 179.9807 89.968 -143.3005 -36.3565 -89.9983 36.7332 143.6772 0.0093 -179.9877 179.9748 -0.0222 0.0108 -179.9846 -179.9965 0.0082 -0.0019 179.9907 -179.9945 -0.0019 -0.0015 -179.9973 179.9912 -0.0046 179.9885 -2.1498 -0.0162 177.8455 177.2221 55.9299 -66.2718 -62.8605 175.8473 53.6456 59.2336 -62.0586 175.7397 -177.0326 -55.7925 66.5971 63.0577 -175.7022 -53.3126 -59.8959 61.3442 -176.2662 -59.9975 -179.9883 59.5463 58.3394 -61.6514 177.8832 -177.5037 62.5055 -57.9599 -0.0033 179.9862 -179.9954 -0.0059 0.0065 -179.9974 179.9989 -0.0051 0.0026 179.9989 179.9985 -0.0053 0.0066 -179.9997 -179.9893 0.0044 -0.0003 -179.9906 179.9967 0.0064 179.9917 2.3551 -0.0053 -177.6419 -179.9919 -0.0273 -0.0022 179.9625 -0.0105 -179.5624 179.9933 0.4414 0.0005 -179.9906 179.9967 0.0056 -0.0021 179.9974 -179.9957 0.0038 0.0011 179.9986 179.9947 -0.0078 0.0174 179.5774 -178.0389 1.5211 -0.0047 179.9958 179.9991 -0.0005 -0.0004 -179.4873 177.8566 -1.6303 -0.0034 179.8803 -179.9695 -0.0859 0.0051 -179.9963 179.9964 -0.005 -0.0059 179.9955 179.9965 -0.002 0.0046 -179.8788 179.4919 -0.3915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 19307 LenP2D= 59816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.87D-05 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00350 0.00383 0.00617 0.00752 0.00845 0.01002 0.01541 0.01747 0.01784 0.01788 0.01825 0.01873 0.01908 0.01938 0.01963 0.01975 0.02005 0.02010 0.02022 0.02036 0.02058 0.02069 0.02087 0.02101 0.02110 0.02113 0.02119 0.02125 0.02143 0.02147 0.02156 0.02171 0.02189 0.02195 0.02208 0.02240 0.02324 0.05091 0.05283 0.05316 0.05478 0.05635 0.05692 0.06045 0.06142 0.06263 0.06472 0.06958 0.09919 0.11629 0.12351 0.13020 0.13216 0.13609 0.14135 0.14708 0.15700 0.15834 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16029 0.16072 0.16132 0.16436 0.17360 0.17623 0.19813 0.21990 0.22010 0.22134 0.22436 0.22567 0.22682 0.23519 0.24254 0.24480 0.24780 0.24783 0.24920 0.24967 0.25037 0.25793 0.26863 0.27642 0.28828 0.29467 0.30732 0.31892 0.33445 0.33949 0.34013 0.34036 0.34126 0.34339 0.34552 0.34679 0.34829 0.34995 0.35031 0.35035 0.35046 0.35153 0.35161 0.35219 0.35278 0.35291 0.35325 0.35534 0.35561 0.36120 0.36910 0.39089 0.39411 0.39864 0.40509 0.40602 0.40956 0.41436 0.41905 0.42471 0.42837 0.43453 0.43753 0.44193 0.44718 0.44783 0.44844 0.45122 0.45446 0.45466 0.45578 0.45878 0.46127 0.46493 0.46666 0.47343 0.49400 0.51030 0.53019 0.54243 RFO step: Lambda=-2.94527095D-07. 1 2 3 0.00137381 0.00000113 0.00000000 0.00000094 0.00000032 0.00000032 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 R55 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 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0.00001 -0.00008 0.00018 0.00009 0.00000 0.00004 -0.00007 -0.00003 0.00008 0.00008 0.00002 0.00002 -0.00003 0.00009 -0.00012 0.00000 0.00003 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00013 -0.00001 -0.00014 2.76828 1.89006 2.79882 1.87066 2.81345 2.81600 1.94193 2.67950 2.88118 2.72684 2.75788 2.71104 2.72810 2.75124 2.96204 2.94318 2.92015 2.09201 2.09600 2.74463 2.72680 2.72582 2.72526 2.73983 2.71890 2.70976 2.73543 2.67819 2.71912 2.69425 2.60488 2.06648 2.08950 2.10333 2.09449 2.08457 2.61752 2.06545 2.09070 2.08669 2.08851 2.07190 2.07160 2.63507 2.06548 2.63859 2.06616 2.67331 2.07158 2.65736 2.07146 2.69830 2.07020 2.06968 2.07022 1.86477 1.90433 2.09918 1.95554 1.95282 2.11124 2.09348 2.07842 2.10032 2.09096 2.09185 2.09667 2.13350 2.05298 1.96037 1.87024 1.87657 1.92138 1.91235 1.92207 1.93352 1.90313 1.97601 1.89535 1.91092 1.84124 2.08617 2.06657 2.13039 2.10636 2.10185 2.07497 2.10306 2.10962 2.07048 2.08429 2.13283 2.06606 2.06659 2.09111 2.12548 2.06707 2.08938 2.12673 2.13109 2.08076 2.07121 1.98710 1.84310 1.92405 1.90603 1.90769 1.89295 1.96900 1.93651 1.81024 1.90469 1.93796 1.90332 2.12737 2.08692 2.06889 1.92371 1.93446 1.93680 1.86124 1.87965 1.92574 2.11802 2.06681 2.09836 2.11157 2.07237 2.09925 2.11943 2.07327 2.08942 2.12301 2.09229 2.06787 2.10789 2.07945 2.09584 2.10626 2.07716 2.09976 2.09285 2.09809 2.09219 2.09675 2.09158 2.09486 2.09406 2.09508 2.09397 0.79207 2.88293 -1.35898 1.29718 -0.84622 -2.88748 1.08580 -1.02636 -3.09222 -1.26332 2.90771 0.84185 -2.89666 1.30158 -0.74223 -0.54643 -2.63138 1.60800 3.06895 -0.08123 -0.06170 3.07130 1.77002 -2.42355 -0.42144 -1.38243 0.70719 2.70930 0.07043 -3.06289 -3.06042 0.08944 0.00855 -3.12484 -3.12157 0.02823 0.03617 -3.11627 -3.11691 0.01384 -0.02041 3.12123 3.13260 -0.00895 3.13539 -0.02316 -0.01459 3.11005 3.11131 1.05639 -1.01194 -1.08936 3.13890 1.07057 1.02692 -1.02800 -3.09633 -3.08764 -0.92658 1.17197 1.05891 -3.06321 -0.96466 -1.05156 1.10950 -3.07513 -0.92905 -2.98543 1.15163 1.20614 -0.85024 -2.99637 -2.96117 1.26563 -0.88049 -0.02748 3.11221 3.12537 -0.01813 -0.00884 3.13191 3.12162 -0.02081 -0.00182 -3.14021 3.13973 0.00134 -0.00133 -3.14088 3.14030 0.00075 -0.02545 3.11797 3.10805 -0.03171 -3.12177 0.06960 0.02794 -3.06387 -3.12692 0.00788 0.01279 -3.13560 0.01611 -3.12416 -3.12875 0.01416 -0.00258 3.13941 -3.14085 0.00113 0.00658 -3.13629 -3.13710 0.00322 -0.00167 3.13989 -3.14115 0.00041 -0.00773 3.13252 -3.13245 0.00780 -0.00148 3.14141 3.14094 0.00065 -0.00412 -3.13449 3.08724 -0.04313 0.01121 3.14021 -3.12369 0.00531 0.00168 -3.14026 -3.14031 0.00093 0.00047 -3.14077 -3.14109 0.00085 -0.01579 3.13839 3.11463 -0.01438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000022 0.007217 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.893205e-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 R55 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 16 50 17 51 7 8 31 6 8 11 6 9 10 15 16 17 19 29 30 12 18 13 14 12 22 23 20 24 21 25 20 32 33 34 35 36 21 37 38 39 40 41 42 26 43 28 44 27 45 27 46 28 47 48 49 1.465 1.0002 1.481 0.9899 1.4889 1.4902 1.0277 1.4179 1.5246 1.443 1.4594 1.4346 1.4436 1.4559 1.5673 1.5574 1.5453 1.107 1.1092 1.4524 1.443 1.4425 1.4422 1.4499 1.4388 1.4339 1.4475 1.4173 1.4389 1.4257 1.3785 1.0935 1.1057 1.113 1.1084 1.1031 1.3851 1.093 1.1063 1.1042 1.1052 1.0964 1.0962 1.3944 1.093 1.3963 1.0934 1.4146 1.0962 1.4062 1.0962 1.4279 1.0955 1.0952 1.0955 -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 = 0.0001|-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 = 0.0|-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 A95 16 17 7 7 8 6 6 8 6 6 9 4 4 5 3 3 3 16 16 17 3 3 3 4 4 29 5 5 12 5 5 13 4 4 12 9 9 11 10 10 20 10 10 21 6 6 20 1 1 1 7 7 33 2 2 2 7 7 35 9 9 21 7 7 7 38 38 39 13 13 15 14 14 18 11 11 26 12 12 28 13 13 27 14 14 27 22 22 28 24 24 25 23 23 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 50 51 8 31 31 8 11 11 9 10 10 5 15 15 16 17 19 17 19 19 4 29 30 29 30 30 12 18 18 13 14 14 12 22 22 11 23 23 20 24 24 21 25 25 20 32 32 7 33 34 33 34 34 7 35 36 35 36 36 21 37 37 38 39 40 39 40 40 15 41 41 18 42 42 26 43 43 28 44 44 27 45 45 27 46 46 28 47 47 25 48 48 26 49 49 106.803 109.1107 120.2749 112.0373 111.8888 120.9443 119.9487 119.1043 120.3386 119.8032 119.8549 120.1318 122.2383 117.6283 112.3135 107.1529 107.513 110.0998 109.5775 110.1228 110.7737 109.0306 113.2297 108.6083 109.4807 105.4966 119.528 118.4052 122.0637 120.685 120.4272 118.8878 120.4942 120.8796 118.6244 119.4228 122.1988 118.3783 118.4066 119.8109 121.7823 118.4339 119.7119 121.8541 122.1016 119.2218 118.6697 113.8513 105.5716 110.2462 109.2032 109.3238 108.4641 112.82 110.954 103.7132 109.1372 111.0388 109.0444 121.8894 119.5737 118.537 110.219 110.8437 110.9662 106.6407 107.6964 110.3352 121.3545 118.422 120.2235 120.9848 118.7392 120.276 121.4379 118.7958 119.7053 121.6403 119.8787 118.4798 120.7734 119.1422 120.0843 120.6806 119.0114 120.308 119.9115 120.2098 119.8756 120.1353 119.8389 120.0258 119.9796 120.0385 119.9779 -DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 50 50 50 51 51 51 8 8 8 31 31 31 7 7 7 31 31 31 8 8 11 11 6 6 6 11 11 11 6 6 8 8 9 9 10 10 6 6 10 10 6 6 9 9 4 4 5 5 3 3 3 17 17 17 19 19 19 3 3 3 16 16 16 19 19 19 3 3 3 16 16 16 17 17 17 5 5 18 18 5 5 12 12 5 5 14 14 5 5 13 13 4 4 22 22 4 4 12 12 9 9 11 11 10 10 24 24 10 10 20 20 10 10 25 25 10 10 21 21 6 6 32 32 9 9 37 37 11 11 43 43 12 12 44 44 13 13 45 45 14 14 46 46 22 22 47 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 8 8 8 8 8 8 11 11 11 11 6 6 6 6 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 12 12 12 12 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 20 20 20 20 21 21 21 21 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 28 28 28 7 33 34 7 35 36 16 17 19 16 17 19 4 29 30 4 29 30 5 15 5 15 3 29 30 3 29 30 12 22 12 22 4 15 4 15 12 18 12 18 13 14 13 14 20 32 20 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 38 39 40 38 39 40 38 39 40 11 23 11 23 21 37 21 37 20 24 20 24 21 25 21 25 9 23 9 23 26 43 26 43 28 44 28 44 15 41 15 41 27 45 27 45 18 42 18 42 27 46 27 46 13 41 13 41 14 42 14 42 28 47 28 47 26 49 26 49 25 48 25 48 24 48 24 48 23 49 23 45.534 165.3055 -77.7444 74.2207 -48.5985 -165.5416 62.3022 -58.7244 -177.0799 -72.2859 166.6875 48.332 -166.0294 74.5077 -42.5964 -31.3807 -150.8435 92.0523 175.8589 -4.6194 -3.5367 175.985 101.4403 -138.8434 -24.1261 -79.1591 40.5572 155.2745 4.0329 -175.4772 -175.3738 5.1161 0.4925 -179.0509 -178.8495 1.6071 2.0724 -178.5511 -178.5859 0.7905 -1.1652 178.8363 179.4896 -0.5089 179.6397 -1.3222 -0.8272 178.2109 178.2069 60.51 -58.014 -62.4753 179.8279 61.3038 58.7878 -58.909 -177.4331 -176.9058 -53.0783 67.1555 60.6779 -175.4945 -55.2607 -60.2588 63.5687 -176.1975 -53.2565 -171.0815 65.9549 69.0723 -48.7527 -171.7163 -169.6785 72.4966 -50.4671 -1.5787 178.3048 179.0685 -1.048 -0.5057 179.4422 178.8541 -1.1981 -0.1004 -179.9187 179.8981 0.0798 -0.0791 -179.9617 179.9223 0.0398 -1.4528 178.6593 178.0681 -1.8197 -178.8747 3.9747 1.6062 -175.5444 -179.1525 0.4533 0.7321 -179.6621 0.9174 -179.0121 -179.2681 0.8024 -0.1482 179.875 -179.9602 0.063 0.378 -179.6928 -179.7421 0.1871 -0.0946 179.9033 -179.9729 0.0249 -0.4436 179.4846 -179.4868 0.4414 -0.0849 179.9869 179.9667 0.0386 -0.2401 -179.5975 176.8851 -2.4723 0.6439 179.9154 -178.9672 0.3042 0.0946 -179.9243 -179.9288 0.0523 0.0282 -179.9529 -179.9697 0.0492 -0.9039 179.8242 178.4556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.27299999999974 AuxInfo=1/0/N:19,28,26,27,25,24,23,22,21,20,18,15,8,16,17,14,13,12,11,9,6,4,10,5,7,3,1,2/E:(14,15)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51OONC3C3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3s4;s5;s5;s4;s9s11;s10;s10;s6;s1s7;s2s7;s9;s7;s13s15;s14s18;s11;s12;s13;s14;s22;s24s25;s23s26;s8;s8;s3;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2785378 0.1176198 0.0855135 -9.93700 -9.91590 -9.91580 -9.91515 -9.91317 -9.91217 -9.91151 -9.91039 -9.91033 -9.90884 -9.90675 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-0.01680 0.00066 -0.00011 0.00001 -0.00040 0.00011 0.00061 0.00007 -0.00008 -0.00001 0.00007 0.00003 -0.00001 -0.00012 0.00003 0.00029 0.00020 0.00005 -0.00002 -0.00005 0.00001 -0.00002 0.00013 -0.00001 0.00004 0.00000 -0.00006 -0.00040 -0.00032 0.00511 -0.00643 -0.00208 -0.00014 0.00006 0.00152 0.00013 0.00513 -0.00417 -0.01092 0.00110 0.00397 -0.00070 -0.01050 0.03522 0.02867 0.01464 0.00054 -0.00310 -0.00461 0.00626 0.00043 0.05753 -0.00458 -0.01701 -0.06286 -0.02275 0.03177 0.04316 -0.02998 -0.02002 0.04954 0.01154 -0.00185 0.00599 0.01211 -0.09587 0.00503 -0.00152 -0.01562 0.00195 0.00251 -0.01101 0.03713 0.01290 0.01043 -0.00391 -0.00145 -0.00628 -0.00303 0.00356 -0.00359 0.00034 -0.00152 0.00019 0.00007 0.00084 0.00607 -0.02108 -0.03374 0.08606 -0.03607 0.00105 0.04389 -0.02236 -0.02524 0.00217 0.02383 0.02210 -0.00376 -0.00671 -0.00145 -0.00087 0.00367 -0.00015 0.02624 -0.66688 -0.26359 -0.73070 0.05693 0.11596 0.07214 0.31525 -0.05636 -0.11915 0.10585 0.21961 0.06590 -0.23810 0.46029 -0.33789 -0.40140 0.01038 0.12858 -0.34105 -0.04547 -0.27717 0.07338 0.31016 -0.14788 -0.20990 -0.02688 -0.08502 0.23346 -0.04800 -0.06254 -0.11205 0.33827 -0.08187 -0.12648 -0.16367 0.11563 -0.46802 -0.24557 0.00144 0.03390 -0.14505 0.13156 -0.08678 0.02620 0.02931 -0.04944 -0.24896 -0.16082 -0.07622 0.32728 -0.13180 -0.41603 -0.06965 -0.06082 -0.04693 0.47396 -0.15882 -0.29580 0.05155 0.23937 0.02169 0.30790 0.06780 -0.24054 -0.01585 0.12794 0.14113 -0.00686 -0.04180 0.08903 0.06962 0.00678 0.04325 -0.03562 0.15784 -0.08519 -0.04921 -0.06392 0.23991 0.12360 0.12054 -0.24982 -0.04916 0.03439 -0.01623 -0.22217 -0.10140 0.06853 -0.25601 0.13226 -0.22944 -0.23341 0.05754 0.21230 -0.03283 -0.17348 -0.19854 0.19961 0.06991 -0.13931 -0.11841 -0.06120 0.01719 -0.09857 -0.03786 -0.14445 -0.04533 0.10235 -0.08565 0.02990 0.14693 0.14517 0.05889 -0.04042 -0.04786 0.01844 -0.01085 0.07169 -0.03881 -0.02360 -0.02940 0.03504 0.02719 -0.15409 -0.04832 -0.01259 0.01446 -0.05789 0.08365 -0.00585 -0.11850 -0.21041 0.17649 0.17926 -0.32656 -0.83291 0.56598 0.73614 1.34141 0.69872 0.19126 0.21389 0.07937 0.06717 0.16407 0.13250 0.13608 0.05225 -0.12968 0.18113 0.29577 -0.66792 0.65567 -0.38721 -0.35817 0.07298 0.10016 -0.12447 0.10014 0.04404 -0.02145 -0.04442 -0.06276 -0.34928 0.12910 0.48504 -0.07573 -0.17310 0.07743 -0.11148 -0.13987 0.05555 0.14727 -0.01477 -0.08164 0.35661 -0.23820 -0.21980 -0.03219 -0.03910 0.16191 0.02660 -0.00383 -0.15061 0.02404 0.07012 0.03705 0.04865 -0.03103 0.01819 -0.04608 0.06848 -0.27191 -0.28195 0.00070 0.00255 0.00046 0.00231 -0.00103 -0.00407 0.01362 -0.00428 0.00067 0.00164 0.02449 -0.00123 -0.00173 0.02499 0.01493 -0.00201 -0.00002 -0.00274 -0.00184 -0.00695 -0.00842 -0.00953 0.01088 -0.00027 -0.00359 -0.00498 -0.02334 -0.00357 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1.3364 -0.2111 2.8980 3.1982 -159.2024 -145.5983 -171.0065 -4.0616 -17.2799 -6.5998 -0.6000 13.0041 -12.4041 -4.0616 -17.2799 -6.5998 217.0523 33.7085 -7.5303 44.3640 40.8169 139.6834 5.0827 -0.4058 21.9661 46.5609 -10779.1683 -4263.8229 -483.2009 -328.8209 -742.0047 -141.7579 -24.2764 23.2968 2.4482 -2458.5379 -2022.3975 -959.4215 -217.2661 -96.5319 -1.5866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 AuxInfo=1/0/N:19,28,26,27,25,24,23,22,21,20,18,15,8,16,17,14,13,12,11,9,6,4,10,5,7,3,1,2/E:(14,15)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51OONC3C3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3s4;s5;s5;s4;s9s11;s10;s10;s6;s1s7;s2s7;s9;s7;s13s15;s14s18;s11;s12;s13;s14;s22;s24s25;s23s26;s8;s8;s3;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2667644 0.1112164 0.0811670 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= 312 312 312 313 313 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 19087 LenP2D= 58864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.02D-05 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 310 312 312 312 312 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1169.65595329971 -1169.81034932705 -0.154396027340 -1170.05023869387 -0.239889366816 -1170.06030773216 -0.010069038291 -1170.07039174318 -0.010084011021 -1170.08032121014 -0.009929466956 -1170.08077606785 -0.000454857710 -1170.08086727822 -0.000091210375 -1170.08092051892 -0.000053240702 -1170.08096154518 -0.000041026257 -1170.08086665175 0.000094893437 -1170.08075084514 0.000115806604 -1170.08072593046 0.000024914685 -1170.08072189484 0.000004035614 -1170.08071434415 0.000007550690 -1170.08070834317 0.000006000978 -1170.08070945476 -0.000001111585 -1170.08071007011 -0.000000615355 -1170.08091998643 -0.000209916313 -1170.08098944716 -0.000069460734 -1170.08098940540 0.000000041762 -1170.08098945392 -0.000000048525 -1170.08098946018 -0.000000006255 -1170.08098946131 -0.000000001127 -1170.08098946149 -0.000000000180 -1170.08098946148 0.000000000006 -1170.08098946150 -0.000000000019 -1170.08098946 27 1.166319864144e+03 -7.726135218781e+03 2.888618705272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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. 5.25776820e-01 -8.30441388e-02 1.14014644e+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 8 8 7 6 6 6 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 -0.017799275 -0.018810669 -0.017634934 -0.024895491 -0.001145010 -0.015510086 0.003316827 0.014668998 -0.000070968 -0.014941933 -0.018947941 -0.003330013 0.014970074 0.002851430 0.001948601 -0.021838909 0.016148977 -0.001825475 -0.003057375 -0.000569187 0.009685830 0.023156198 0.007418288 -0.017789783 -0.001781104 -0.001226510 -0.000296072 -0.007337301 0.006731681 -0.000379051 -0.007086468 -0.003804631 -0.000621231 0.009191051 0.012632174 0.001909629 0.018947183 -0.006779490 0.001027795 0.009528794 -0.010413384 0.000364535 0.017142003 -0.050595864 0.001737034 -0.009360753 0.000024207 -0.005334974 0.000291900 -0.000458169 -0.004429473 0.024310684 0.004628271 0.003224116 -0.001394078 -0.001270800 0.001116863 -0.042028152 0.000707595 -0.004511537 -0.009761198 0.038555832 0.001699944 -0.017553465 0.026608347 0.002004506 0.006984194 0.011275633 0.001598953 0.000980441 -0.010717715 -0.000687114 0.014701607 -0.006824182 0.001256146 -0.021153162 -0.010223147 -0.003249261 0.010573540 -0.002351352 0.001089550 0.026535427 0.008888003 0.003410769 -0.008079628 0.008677879 0.006450523 0.004050593 -0.013520117 -0.004270335 0.008220857 -0.002469625 0.008312881 -0.008171025 0.004177534 -0.001887232 0.014789626 -0.000092403 0.009177286 0.003154387 0.005191557 -0.004828205 0.011407877 0.007411949 0.008350645 0.004886112 -0.001224038 -0.005629725 -0.002411277 0.005909312 0.000143162 0.004522992 -0.004069378 0.003407497 -0.006601132 -0.003497871 -0.001478503 0.001967279 0.005240964 0.001231499 0.001664299 -0.005507973 -0.000281075 0.005362718 0.000000797 0.000629245 -0.001381185 -0.009772644 -0.000335612 0.006595313 -0.000490503 0.000730893 -0.003928895 -0.004928418 -0.000839812 0.003992006 0.004802064 0.000811062 -0.005783574 0.003177398 -0.000482234 0.005040330 -0.003944505 0.000296402 0.001988416 0.006286188 0.000661819 -0.009962809 -0.006895809 0.011661879 -0.011964541 -0.001463742 0.011763643 0.050595864 0.010902329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1170.13749859933 -1170.13753033433 -0.000031735004 -1170.13753032010 0.000000014225 -1170.13753051463 -0.000000194523 -1170.13753054565 -0.000000031019 -1170.13753056918 -0.000000023535 -1170.13753057023 -0.000000001045 -1170.13753057032 -0.000000000089 -1170.13753057041 -0.000000000090 -1170.13753057 9 1.164187240477e+03 -7.619841237571e+03 2.836618929381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.785699 -18.736762 -13.991927 -9.956243 -9.948822 -9.935378 -9.932459 -9.925251 -9.923970 -9.923381 -9.922648 -9.921935 -9.921680 -9.921176 -9.921102 -9.920872 -9.912480 -9.912126 -9.911900 -9.911515 -9.911057 -9.911045 -9.910996 -9.910033 -9.908772 -9.908694 -9.904910 -9.892898 -0.950228 -0.905896 -0.837087 -0.817414 -0.791330 -0.763919 -0.756647 -0.731123 -0.708758 -0.698685 -0.683309 -0.679960 -0.660898 -0.647557 -0.635974 -0.611560 -0.607465 -0.584878 -0.572649 -0.564116 -0.552112 -0.535196 -0.520751 -0.506809 -0.484097 -0.476273 -0.467905 -0.465948 -0.455991 -0.443386 -0.436317 -0.428568 -0.427962 -0.416073 -0.409161 -0.403492 -0.398619 -0.392111 -0.388711 -0.384795 -0.375134 -0.373846 -0.371539 -0.360027 -0.354005 -0.352768 -0.350109 -0.346604 -0.342128 -0.338561 -0.331296 -0.330234 -0.322292 -0.316223 -0.311484 -0.305417 -0.303508 -0.303252 -0.290798 -0.279442 -0.273235 -0.262720 -0.253882 -0.235101 -0.233946 -0.229847 -0.211346 -0.209360 -0.178394 -0.171672 -0.098286 -0.065840 -0.047515 -0.040902 -0.014980 -0.004134 0.014558 0.045753 0.053849 0.064052 0.074669 0.076384 0.089895 0.090974 0.099421 0.102609 0.105021 0.109429 0.113771 0.116420 0.119604 0.123194 0.125908 0.130535 0.134683 0.141959 0.144018 0.149520 0.156678 0.161624 0.166345 0.170057 0.173072 0.180148 0.184407 0.186105 0.190819 0.197488 0.203746 0.206266 0.208843 0.211374 0.215641 0.219157 0.224484 0.230068 0.234163 0.239465 0.242721 0.247080 0.254415 0.254840 0.257917 0.268594 0.271281 0.272680 0.279173 0.285562 0.289320 0.296819 0.300254 0.303778 0.305849 0.314131 0.316773 0.319465 0.325470 0.328698 0.332776 0.338271 0.341651 0.344761 0.347414 0.349850 0.352420 0.355906 0.361782 0.363526 0.370062 0.372227 0.373559 0.376009 0.380015 0.382261 0.383854 0.388357 0.392653 0.394397 0.399522 0.402678 0.409018 0.412206 0.415451 0.421002 0.424878 0.425965 0.433396 0.437376 0.447656 0.461147 0.465278 0.469703 0.472016 0.477026 0.484691 0.489515 0.496723 0.505432 0.512071 0.522948 0.537253 0.542468 0.543790 0.559429 0.564307 0.574423 0.583899 0.606553 0.615522 0.620083 0.623809 0.625610 0.631219 0.642557 0.648674 0.658325 0.664792 0.672652 0.681657 0.684954 0.689349 0.697948 0.706323 0.719680 0.733946 0.763186 0.771281 0.775524 0.799576 0.804539 0.814901 0.826687 0.854369 0.856623 0.875484 0.882004 0.906173 0.914462 0.935263 0.943076 0.946771 0.948486 0.956640 0.963424 0.975426 0.981296 0.985123 0.987440 0.996198 1.005365 1.009340 1.016414 1.033274 1.040090 1.042402 1.051619 1.057695 1.098444 1.104061 1.111444 1.119924 1.130240 1.144713 1.154861 1.167374 1.178706 1.179932 1.193741 1.204190 1.208238 1.226973 1.229816 1.250506 1.253838 1.269125 1.279280 1.281252 1.310281 1.310843 1.333085 1.348122 1.372823 1.424745 1.435593 1.452232 1.460468 1.522473 1.604603 1.670804 1.727512 22.259723 22.443944 22.468619 22.492926 22.514986 22.544206 22.576625 22.588446 22.603080 22.613145 22.627715 22.634123 22.646990 22.648648 22.671597 22.684349 22.693225 22.726238 22.761378 22.766563 22.775262 22.784781 22.797006 22.815413 22.843666 31.536472 41.475621 41.529548 29.118806 29.118533 22.048423 15.958592 15.960407 15.959184 15.956779 15.953013 15.952735 15.952097 15.952917 15.953311 15.951796 15.952047 15.953802 15.952859 15.953267 15.955115 15.953359 15.953469 15.953620 15.954130 15.954465 15.955028 15.954917 15.954194 15.953533 15.955728 2.514603 2.544109 1.704463 1.489570 1.491363 1.512437 1.515650 1.537045 1.569810 1.652366 1.630537 1.650241 1.682512 1.666720 1.457902 1.543505 1.599528 1.483148 1.519887 1.484238 1.472267 1.476214 1.548598 1.537382 1.138221 1.407257 1.337914 1.294972 1.449636 1.196219 1.300873 1.302342 1.344338 1.455433 1.361061 1.155995 1.290780 1.416658 1.380869 1.392278 1.287709 1.127774 1.376149 1.326075 1.367649 1.383071 1.231444 1.297129 1.107435 1.367947 1.310320 1.481737 1.434480 1.428340 1.154609 1.350938 1.288337 1.521014 1.625156 1.622829 2.047214 1.154411 1.111066 1.681966 1.619641 1.260595 2.084439 1.229367 1.340776 1.818936 1.416677 1.416870 1.395764 1.458241 1.496361 1.575194 1.546655 1.476639 1.590983 1.536799 1.436268 1.510164 1.285650 1.250391 1.190040 1.111628 1.337575 1.218017 1.186071 1.644363 1.277883 1.373032 1.277614 1.204110 1.198138 1.302629 1.626533 1.462815 1.680989 1.416112 1.138147 1.685297 1.432289 1.414954 1.600051 1.211328 1.939559 1.387652 1.319471 1.263538 1.373037 1.235675 1.320817 1.596651 1.381693 1.574628 1.379571 1.655858 1.489308 1.362859 1.320419 1.482641 1.472502 1.613531 1.492186 1.591818 1.568711 1.449527 1.434287 1.394356 1.246785 1.682232 1.718860 1.633270 1.936245 1.548837 1.486893 1.455798 1.646629 1.652332 1.801018 1.917927 1.642497 1.790726 2.015519 1.822271 1.877183 1.825299 1.868109 2.040369 2.028612 1.687798 1.785160 1.829435 1.962932 1.928588 1.844849 1.958244 1.870626 2.375887 1.958125 1.942325 2.051786 2.069364 1.592369 1.855848 2.139992 1.739591 1.708889 2.009196 2.025505 1.864066 1.811697 1.935038 1.931253 2.042794 2.132502 2.363931 1.760658 2.272787 2.046116 1.857739 2.451799 1.866063 2.113327 2.110443 2.317180 2.140892 2.383023 2.318447 2.157700 2.556527 2.739040 2.709515 2.780071 2.530131 2.728657 2.923645 2.938634 2.526925 1.949358 2.198856 2.331663 2.668837 2.325856 2.322951 2.204955 2.154988 2.755994 2.598517 2.361125 2.139343 3.123655 2.574716 2.835727 2.616670 2.550105 2.785360 2.694823 2.852331 2.949868 2.812556 2.898362 2.939385 2.932020 2.908460 2.949433 2.803612 2.770801 2.804097 2.792037 2.737970 2.892663 2.772978 2.771117 2.902568 2.792227 2.679650 2.819205 2.818629 2.718289 2.700661 2.767322 2.811405 2.736905 2.803042 2.697345 2.887854 2.878340 3.019136 2.791069 2.916079 2.996560 2.989569 2.865440 3.138550 3.046684 2.965674 2.943737 3.279826 2.904229 2.877378 2.977365 3.086464 3.111349 2.910984 2.940910 3.634158 4.699317 4.773494 57.411831 57.407705 57.412459 57.407607 57.404643 57.409661 57.399876 57.398695 57.405220 57.406883 57.400305 57.406169 57.389918 57.406086 57.398639 57.403363 57.406297 57.408425 57.400010 57.394426 57.397585 57.393059 57.384389 57.396949 57.383885 80.070769 105.848754 105.848650 1.164187240477D+03 PT31148.100S 2017-07-30T21:01:31.000+02:00 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13230 0.85947 0.94638 0.89622 1.08447 1.25391 1.12416 0.31737 0.43402 0.34315 1.13230 0.85948 0.94614 0.89753 1.01102 1.33031 1.12164 0.25490 0.50278 0.34089 1.15937 0.83081 0.83413 0.81508 0.91912 1.13778 0.99587 0.07161 0.32577 0.18033 1.17428 0.81358 0.74969 0.39875 0.91337 0.93236 0.77246 -0.12806 0.21979 0.20787 1.17422 0.81357 0.74856 0.44541 0.93204 0.93301 0.78832 -0.00710 0.04134 0.20930 1.17422 0.81362 0.75289 0.41608 0.94070 0.93922 0.79152 -0.36048 -0.08667 0.19808 1.17436 0.81394 0.73681 0.44633 0.81552 0.87564 0.87914 -0.01119 0.02448 -0.06029 1.17413 0.81399 0.71698 0.74941 0.89497 0.95628 0.85141 0.15199 0.26322 0.11209 1.17426 0.81369 0.75105 0.44411 0.92855 0.92576 0.78786 -0.09693 -0.30009 0.19984 1.17423 0.81357 0.74881 0.47170 0.93227 0.93159 0.79044 -0.01257 -0.00078 0.20845 1.17424 0.81361 0.75427 0.43926 0.93275 0.94368 0.78675 -0.25670 -0.05620 0.18906 1.17426 0.81367 0.75109 0.43251 0.92371 0.93000 0.78539 -0.16861 -0.10464 0.20821 1.17425 0.81373 0.75929 0.36697 0.94294 0.93329 0.78220 -0.08497 -0.40299 0.18949 1.17425 0.81372 0.75972 0.36775 0.93500 0.94496 0.78167 -0.35485 -0.14643 0.18675 1.17429 0.81386 0.74738 0.57819 0.94903 0.93136 0.76676 0.22024 0.06846 0.25679 1.17435 0.81409 0.74362 0.62422 0.77153 0.87743 0.96686 0.07447 0.13962 0.23536 1.17435 0.81410 0.74436 0.61863 0.74681 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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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 1.13234 0.85950 0.94371 0.90786 0.98960 1.17034 1.28135 0.23950 0.44523 0.48320 1.13234 0.85951 0.94300 0.91340 1.01958 1.25164 1.16705 0.29060 0.48390 0.40119 1.15933 0.83099 0.82275 0.79625 0.93349 1.18765 0.92547 0.13810 0.44969 0.12450 1.17434 0.81370 0.74391 0.45465 0.89600 0.90937 0.78109 -0.09371 0.15757 0.21651 1.17430 0.81364 0.74456 0.50098 0.91212 0.91909 0.78307 -0.03591 0.00085 0.21453 1.17433 0.81372 0.74727 0.50515 0.91588 0.91604 0.77653 -0.34213 -0.08291 0.19903 1.17444 0.81401 0.73458 0.46633 0.80099 0.85446 0.87850 0.00672 0.00859 0.00787 1.17425 0.81407 0.72026 0.73450 0.86411 0.94910 0.84131 0.10762 0.25280 0.11467 1.17432 0.81372 0.74887 0.49081 0.91726 0.91641 0.77708 -0.09306 -0.19982 0.20892 1.17430 0.81364 0.74517 0.52401 0.91681 0.91768 0.78198 -0.03419 -0.01267 0.21314 1.17434 0.81371 0.74938 0.50671 0.91559 0.91549 0.77719 -0.24643 -0.07684 0.18145 1.17433 0.81371 0.74853 0.47521 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0.18734 0.25275 1.17437 0.81399 0.75102 0.56594 0.92980 0.92205 0.76228 0.15863 0.13781 0.25211 1.17440 0.81408 0.75242 0.54930 0.92403 0.92771 0.75733 0.08941 0.05286 0.24446 1.17440 0.81412 0.75279 0.53792 0.92929 0.92550 0.75600 0.08235 0.03612 0.23945 1.17440 0.81408 0.75300 0.54343 0.91250 0.93717 0.75650 -0.01633 0.15109 0.24327 0.51765 0.24624 0.51862 0.26825 0.50050 0.22440 0.51857 0.24219 0.51634 0.28098 0.51715 0.30543 0.51312 0.26347 0.51855 0.24032 0.51950 0.25283 0.50961 0.27024 0.50695 0.26380 0.50915 0.26646 0.51553 0.24621 0.51576 0.24529 0.51598 0.20882 0.52001 0.25028 0.51600 0.23963 0.51606 0.23969 0.51627 0.25512 0.51610 0.25489 0.51615 0.25412 0.46959 0.17347 0.48527 0.15579 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 O O N C C C 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 -0.452628 -0.462211 -0.368219 -0.053437 -0.027226 0.377088 0.253507 -0.572681 0.245503 -0.039868 0.289410 0.211130 0.497626 0.498971 -0.490684 -0.332969 -0.397239 -0.436703 -0.749339 -0.521897 -0.524820 -0.398181 -0.386064 -0.471664 -0.468003 -0.285992 -0.247940 -0.269133 0.236115 0.213138 0.275097 0.239242 0.202677 0.177418 0.223405 0.241125 0.227676 0.220150 0.229246 0.224395 0.238264 0.238955 0.275199 0.229715 0.244364 0.244255 0.228603 0.229011 0.229725 0.356943 0.358944 0.00000 4.46151266e-01 9.71034710e-01 3.65686590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1340 2.4681 0.9295 2.8708 -148.7832 -161.3763 -170.7446 -17.3667 -3.5985 2.6382 11.5181 -1.0749 -10.4433 -17.3667 -3.5985 2.6382 129.1034 115.4009 -10.5078 126.9884 104.6691 55.1334 -0.4284 2.2753 -4.7694 6.1905 -10510.2709 -4743.4967 -511.2594 -720.3074 -216.2507 -623.5338 28.0807 97.5047 -101.7244 -2964.1539 -2158.1601 -992.8164 -12.9382 69.7834 -26.6835 0 -1170.1375306 8.758E-9 3.356E-5 8.5634586,-0.799157,-7.7643016,-12.9117511,-2.6753825,1.9614255 C01 [X(C25H23N1O2)] 0.4461513 0.9710347 0.3656866 @ -0.000114122 0.000116012 -0.000159616 -0.000014584 -0.000060176 0.000006982 -0.000037093 -0.000010851 0.000008497 -0.000002084 -0.000051888 0.000002195 -0.000023541 0.000013197 -0.000006311 0.000051224 0.000024675 -0.000015717 0.000035843 0.000134992 0.000040581 0.000010216 0.000022095 -0.000014980 -0.000005748 -0.000012848 0.000003592 0.000019615 -0.000017598 0.000001862 0.000043386 0.000050792 0.000033788 -0.000022386 -0.000024938 -0.000008858 0.000008796 0.000026117 0.000007119 -0.000015712 0.000005778 0.000000911 0.000010174 -0.000007263 0.000005584 0.000073580 -0.000145566 0.000087247 -0.000023267 0.000018236 -0.000085530 -0.000008826 -0.000001070 -0.000005673 0.000020168 -0.000033801 -0.000016522 -0.000005373 -0.000004936 -0.000003649 0.000004028 -0.000005525 0.000000258 -0.000035786 0.000000039 -0.000017743 -0.000006971 0.000003542 -0.000001962 -0.000013949 0.000007055 -0.000002342 -0.000003553 0.000007960 0.000000809 0.000014791 -0.000003241 -0.000007121 0.000002669 0.000017530 0.000001182 -0.000012263 -0.000010746 0.000006842 0.000011127 0.000020521 -0.000001944 -0.000030070 0.000013897 0.000010533 0.000009986 0.000011887 0.000008763 0.000022409 -0.000003822 0.000011089 0.000036787 0.000040322 -0.000025917 -0.000017278 -0.000007639 0.000005245 -0.000002421 -0.000037599 0.000041881 0.000010065 -0.000006106 0.000009988 -0.000004500 0.000003210 0.000000942 -0.000001864 -0.000002775 0.000004719 0.000017658 -0.000009914 -0.000009875 0.000000257 0.000003303 0.000011754 0.000009194 0.000004231 0.000004872 -0.000005639 0.000005482 0.000000871 0.000002046 -0.000031950 -0.000002603 -0.000007720 0.000003845 -0.000000206 0.000011740 0.000007092 0.000002154 -0.000000460 0.000001532 0.000000784 0.000000699 0.000002209 0.000005866 0.000000404 0.000007180 0.000001600 -0.000009798 0.000000515 -0.000007749 -0.000003557 -0.000094072 0.000086898 0.000001703 0.000011077 -0.000021089 346.27299999999974 AuxInfo=1/0/N:19,28,26,27,25,24,23,22,21,20,18,15,8,16,17,14,13,12,11,9,6,4,10,5,7,3,1,2/E:(14,15)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51OONC3C3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3s4;s5;s5;s4;s9s11;s10;s10;s6;s1s7;s2s7;s9;s7;s13s15;s14s18;s11;s12;s13;s14;s22;s24s25;s23s26;s8;s8;s3;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000149322 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C25H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.27299999999974 0 1 AuxInfo=1/0/N:19,28,26,27,25,24,23,22,21,20,18,15,8,16,17,14,13,12,11,9,6,4,10,5,7,3,1,2/E:(14,15)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51OONC3C3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3s4;s5;s5;s4;s9s11;s10;s10;s6;s1s7;s2s7;s9;s7;s13s15;s14s18;s11;s12;s13;s14;s22;s24s25;s23s26;s8;s8;s3;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9811.inp" -scrdir="/scratch/" chk=000149322-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149322 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 16 16 14 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000070 0.079597 0.024262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.882346e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2448.8975331640 326 764 326 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 51 51 51 1.00e+00 60 F C25H23NO2 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 0 346.27299999999974 AuxInfo=1/0/N:19,28,26,27,25,24,23,22,21,20,18,15,8,16,17,14,13,12,11,9,6,4,10,5,7,3,1,2/E:(14,15)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51OONC3C3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3s4;s5;s5;s4;s9s11;s10;s10;s6;s1s7;s2s7;s9;s7;s13s15;s14s18;s11;s12;s13;s14;s22;s24s25;s23s26;s8;s8;s3;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2667644 0.1112164 0.0811670 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= 23005 NPrTT= 118027 LenC2= 19087 LenP2D= 58864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.02D-05 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 311 312 312 312 312 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1169.76615811836 -1169.90158958021 -0.135431461847 -1170.09843124318 -0.196841662970 -1170.09154551708 0.006885726103 -1170.13070187655 -0.039156359475 -1170.13685166998 -0.006149793424 -1170.13718360013 -0.000331930152 -1170.13725667355 -0.000073073420 -1170.13727802839 -0.000021354837 -1170.13729238125 -0.000014352863 -1170.13731099986 -0.000018618612 -1170.13730037530 0.000010624565 -1170.13722891258 0.000071462715 -1170.13732783306 -0.000098920480 -1170.13739018009 -0.000062347030 -1170.13738984913 0.000000330960 -1170.13739022202 -0.000000372885 -1170.13739022652 -0.000000004500 -1170.13739022833 -0.000000001814 -1170.13739022850 -0.000000000172 -1170.13739022849 0.000000000013 -1170.13739022855 -0.000000000056 -1170.13739023 22 1.164188039770e+03 -7.619842696093e+03 2.836619732930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523256 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= 710000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 1.81D+03 3.37D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 5.32D+02 3.88D+00. 153 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 3.00D+00 9.49D-02. 153 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.42D-03 2.21D-03. 102 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 2.04D-07 3.28D-05. 12 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 2.89D-11 3.09D-07. 2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 1.64D-14 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 728 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.776 -73.704 403.024 16.033 6.305 140.964 955.817 -239.813 935.607 68.645 15.878 237.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11329.300S 2017-07-30T21:49:09.000+02:00 -18.78570 -18.73675 -13.99191 -9.95625 -9.94881 -9.93537 -9.93246 -9.92524 -9.92396 -9.92337 -9.92264 -9.92193 -9.92167 -9.92117 -9.92109 -9.92086 -9.91247 -9.91212 -9.91189 -9.91150 -9.91105 -9.91104 -9.91099 -9.91003 -9.90876 -9.90869 -9.90490 -9.89290 -0.95023 -0.90589 -0.83708 -0.81741 -0.79132 -0.76391 -0.75664 -0.73112 -0.70875 -0.69868 -0.68331 -0.67996 -0.66089 -0.64756 -0.63597 -0.61156 -0.60746 -0.58487 -0.57264 -0.56411 -0.55211 -0.53519 -0.52075 -0.50681 -0.48409 -0.47627 -0.46790 -0.46594 -0.45599 -0.44338 -0.43632 -0.42856 -0.42796 -0.41607 -0.40916 -0.40349 -0.39861 -0.39211 -0.38871 -0.38479 -0.37513 -0.37384 -0.37153 -0.36002 -0.35400 -0.35276 -0.35011 -0.34660 -0.34212 -0.33856 -0.33129 -0.33023 -0.32229 -0.31622 -0.31148 -0.30541 -0.30350 -0.30325 -0.29079 -0.27944 -0.27323 -0.26272 -0.25388 -0.23510 -0.23395 -0.22985 -0.21134 -0.20936 -0.17840 -0.17167 -0.09828 -0.06584 -0.04750 -0.04090 -0.01497 -0.00413 0.01456 0.04576 0.05385 0.06406 0.07467 0.07639 0.08990 0.09098 0.09943 0.10262 0.10503 0.10945 0.11377 0.11642 0.11961 0.12320 0.12591 0.13054 0.13469 0.14197 0.14402 0.14953 0.15668 0.16164 0.16634 0.17006 0.17309 0.18016 0.18441 0.18612 0.19083 0.19750 0.20378 0.20627 0.20888 0.21139 0.21566 0.21917 0.22450 0.23009 0.23417 0.23948 0.24275 0.24711 0.25451 0.25489 0.25794 0.26861 0.27134 0.27272 0.27918 0.28561 0.28936 0.29686 0.30027 0.30380 0.30587 0.31415 0.31678 0.31950 0.32548 0.32872 0.33278 0.33828 0.34165 0.34477 0.34743 0.34986 0.35243 0.35592 0.36179 0.36356 0.37007 0.37226 0.37358 0.37604 0.38005 0.38226 0.38388 0.38837 0.39268 0.39442 0.39955 0.40269 0.40906 0.41221 0.41550 0.42102 0.42489 0.42598 0.43341 0.43738 0.44769 0.46116 0.46530 0.46972 0.47204 0.47703 0.48471 0.48955 0.49673 0.50545 0.51205 0.52297 0.53726 0.54247 0.54380 0.55945 0.56429 0.57442 0.58390 0.60655 0.61552 0.62009 0.62383 0.62561 0.63122 0.64257 0.64867 0.65833 0.66480 0.67265 0.68167 0.68497 0.68936 0.69796 0.70634 0.71968 0.73396 0.76319 0.77130 0.77553 0.79959 0.80455 0.81484 0.82667 0.85438 0.85663 0.87549 0.88202 0.90618 0.91446 0.93523 0.94308 0.94678 0.94850 0.95664 0.96342 0.97547 0.98130 0.98516 0.98748 0.99621 1.00538 1.00939 1.01643 1.03328 1.04010 1.04242 1.05161 1.05770 1.09846 1.10410 1.11148 1.11993 1.13026 1.14471 1.15486 1.16738 1.17869 1.17994 1.19376 1.20420 1.20825 1.22698 1.22982 1.25052 1.25385 1.26913 1.27927 1.28126 1.31029 1.31084 1.33308 1.34811 1.37284 1.42475 1.43560 1.45223 1.46048 1.52248 1.60461 1.67081 1.72752 22.25973 22.44395 22.46862 22.49294 22.51500 22.54421 22.57663 22.58845 22.60309 22.61315 22.62772 22.63413 22.64700 22.64866 22.67160 22.68436 22.69323 22.72625 22.76139 22.76657 22.77527 22.78479 22.79701 22.81542 22.84367 31.53649 41.47562 41.52956 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 O O N C C C 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 -0.452623 -0.462206 -0.368359 -0.053609 -0.027316 0.377067 0.253750 -0.572526 0.245581 -0.039613 0.289420 0.211396 0.497518 0.498772 -0.490619 -0.333085 -0.397283 -0.436761 -0.749198 -0.521927 -0.524776 -0.398181 -0.386065 -0.471655 -0.467921 -0.286025 -0.247949 -0.269184 0.236085 0.213076 0.275111 0.239207 0.202676 0.177417 0.223398 0.241115 0.227667 0.220134 0.229207 0.224366 0.238270 0.238919 0.275207 0.229672 0.244381 0.244234 0.228607 0.229017 0.229729 0.356936 0.358940 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 N C C C C C C C C C C C C C C C C C C C C C C C C C -0.095687 -0.103265 -0.093248 -0.053609 -0.027316 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