Gaussian 09 GINC-KIMIK2031 CBGUSER 000047344 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 350.26169999999973 0 1 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53OO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2704.inp" -scrdir="/scratch/" chk=000047344.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047344 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 11 15 11 20 23 17 6 7 8 9 7 10 29 11 30 31 32 33 34 35 36 12 37 13 14 38 39 40 41 42 43 16 17 44 18 19 20 45 21 46 22 22 47 48 24 25 26 49 27 50 28 51 28 52 53 1.3611 1.431 1.2226 1.361 1.3849 1.1605 1.4905 1.5007 1.4919 1.4926 1.4911 1.4753 1.0851 1.4742 1.0864 1.0955 1.0957 1.0954 1.0954 1.0955 1.0957 1.3469 1.0891 1.5025 1.5034 1.0945 1.095 1.0938 1.0949 1.094 1.0951 1.5109 1.4697 1.0984 1.3851 1.3852 1.3949 1.0867 1.3947 1.0862 1.395 1.3947 1.0861 1.0865 1.383 1.3831 1.3948 1.0861 1.3949 1.0858 1.3946 1.0857 1.395 1.0861 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 20 6 6 7 7 8 5 5 7 7 10 5 5 6 6 11 5 5 5 31 31 32 5 5 5 34 34 35 6 6 12 1 1 2 10 10 13 12 12 12 38 38 39 12 12 12 41 41 42 1 1 1 16 16 17 15 15 18 16 16 20 16 16 21 3 3 18 19 19 22 20 20 21 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 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 15 23 8 9 8 9 9 10 29 10 29 29 11 30 11 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 2 7 7 13 14 14 38 39 40 39 40 40 41 42 43 42 43 43 16 17 44 17 44 44 18 19 19 20 45 45 21 46 46 18 22 22 22 47 47 21 48 48 24 25 25 26 49 49 27 50 50 28 51 51 28 52 52 27 53 53 115.4049 117.7007 116.7759 120.3738 119.0892 117.2996 113.5037 119.737 117.3761 117.8869 119.246 112.8233 120.4181 116.9906 118.2031 118.1049 113.3907 113.2167 110.3696 110.5425 106.9223 107.6781 107.8958 110.6067 113.2094 110.3333 107.8606 107.7916 106.8168 127.7135 115.0229 117.2588 126.9507 111.4671 121.5822 123.7937 121.1565 115.0498 110.4087 109.9525 112.9638 108.2035 107.5063 107.6439 110.0779 110.6272 112.3448 108.3354 107.6935 107.6203 109.0352 110.2082 107.186 111.9214 108.3251 110.029 119.295 119.2957 121.4093 119.2926 120.388 120.28 119.2967 121.2882 119.415 120.0157 119.9897 119.9946 120.0037 120.0003 119.9959 120.0031 120.3265 119.6703 119.1539 119.1291 121.717 119.148 122.2655 118.5695 119.1339 120.9402 119.926 119.9975 119.8966 120.1019 119.9975 120.0107 119.9916 120.0061 120.0107 119.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A93 A94 4 4 17 17 15 15 2 2 -1 -2 180.0413 estimate D2E/DX2|estimate D2E/DX2 179.8301 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 15 15 11 11 11 23 23 20 20 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 29 29 5 5 7 7 29 29 5 5 6 6 30 30 6 6 37 37 10 10 10 14 14 14 10 10 10 13 13 13 1 1 17 17 44 44 15 15 19 19 15 15 18 18 16 16 45 45 16 16 46 46 3 3 18 18 19 19 47 47 3 3 25 25 3 3 24 24 23 23 49 49 23 23 50 50 24 24 51 51 25 25 52 52 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 11 15 15 15 20 20 23 23 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 2 7 16 17 44 18 22 24 25 10 29 10 29 11 30 11 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11 30 11 30 12 37 12 37 12 37 1 2 1 2 1 2 13 14 13 14 38 39 40 38 39 40 41 42 43 41 42 43 18 19 18 19 18 19 20 45 20 45 21 46 21 46 3 22 3 22 22 47 22 47 21 48 21 48 20 48 20 48 26 49 26 49 27 50 27 50 28 51 28 51 28 52 28 52 27 53 27 53 26 53 26 53 -0.0061 179.9811 -176.7802 60.0015 -59.7252 44.9657 -134.996 44.9913 -134.9793 -143.1687 -0.1472 1.2721 144.2936 1.1589 145.8126 -142.0402 2.6135 -26.8911 92.9181 -147.7953 41.7621 161.5714 -79.142 -173.7218 -53.9126 65.374 -79.4882 41.6933 161.3371 -148.7796 -27.5981 92.0457 66.029 -172.7895 -53.1457 139.1826 -3.6711 -3.8781 -146.7319 86.4207 -94.41 156.5116 -24.3191 -58.1622 121.007 -94.3056 85.6824 -24.6601 155.3279 119.8653 -60.1467 0.0057 179.9942 -179.1475 0.841 124.8914 -115.7895 4.4779 -55.0977 64.2214 -175.5112 117.6945 -122.6054 -2.3122 -62.3161 57.3841 177.6772 -33.8418 146.1213 88.3487 -91.6881 -150.1714 29.7917 179.9695 -2.3069 0.0071 177.7308 -179.9654 0.1248 -0.0031 -179.9128 -179.9748 -0.0132 2.299 -177.7394 0.0051 -179.9867 179.9166 -0.0752 179.977 -0.0008 0.0154 -179.9624 -0.0113 179.9666 179.9805 -0.0416 -179.9572 1.5651 0.0126 -178.4651 179.9669 -0.0219 -0.003 -179.9917 -0.0182 -179.2976 178.5162 -0.7632 -0.0012 179.8618 179.9877 -0.1494 0.0143 -179.2172 179.2922 0.0608 -0.0045 179.2271 -179.8675 -0.6358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 318 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 20548 LenP2D= 62619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.13D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00293 0.00392 0.00587 0.00701 0.00801 0.00868 0.00951 0.01351 0.01390 0.01769 0.01812 0.02079 0.02132 0.02156 0.02157 0.02157 0.02159 0.02161 0.02167 0.02188 0.02193 0.02204 0.02209 0.02231 0.02239 0.02243 0.02277 0.02312 0.02368 0.02601 0.02641 0.02791 0.02919 0.03135 0.03306 0.03964 0.04166 0.04529 0.05426 0.05723 0.05791 0.05980 0.06057 0.06750 0.06933 0.07023 0.07248 0.07372 0.07714 0.08590 0.10028 0.10326 0.12311 0.12777 0.15619 0.15729 0.15833 0.15960 0.15967 0.15992 0.15999 0.16000 0.16000 0.16001 0.16004 0.16007 0.16010 0.16018 0.16027 0.16048 0.16056 0.16068 0.16103 0.16136 0.16227 0.16573 0.16815 0.18649 0.19370 0.19703 0.21787 0.21974 0.22018 0.22079 0.23254 0.23371 0.23554 0.23775 0.24070 0.24643 0.24720 0.24988 0.25063 0.26098 0.26685 0.27822 0.30792 0.31016 0.31950 0.32156 0.32350 0.33129 0.33486 0.33806 0.34078 0.34157 0.34170 0.34207 0.34226 0.34230 0.34251 0.34275 0.34289 0.34314 0.34378 0.34462 0.34709 0.35164 0.35179 0.35216 0.35237 0.35262 0.35269 0.35283 0.35297 0.35314 0.35347 0.35381 0.35481 0.35697 0.36090 0.40233 0.41028 0.42475 0.42516 0.43102 0.43168 0.45898 0.46367 0.46479 0.46729 0.47417 0.47588 0.47791 0.48271 0.49169 0.50571 0.51952 0.54821 0.59137 0.91935 1.24826 RFO step: Lambda=-2.92829657D-08. 1 2 3 0.00107603 0.00000120 0.00000000 0.00000016 0.00000002 0.00000002 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.68850 2.85597 2.37387 2.66967 2.68732 2.25261 2.90027 2.96253 2.88676 2.89040 2.97433 2.80747 2.06881 2.79077 2.06855 2.08106 2.09124 2.09142 2.09076 2.08529 2.08933 2.58379 2.07824 2.86881 2.87192 2.09364 2.09422 2.08148 2.09469 2.09450 2.08593 2.87683 2.78204 2.09301 2.67371 2.67666 2.66852 2.06972 2.66974 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-3.11602 -3.06307 0.07694 -0.00826 3.13174 -0.00697 -3.14024 3.12171 -0.01156 -0.00191 -3.13912 3.14132 0.00410 -0.00291 -3.14146 3.13030 -0.00825 0.00742 -3.13722 -3.13858 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000007 0.004000 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.748761e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 11 15 11 20 23 17 6 7 8 9 7 10 29 11 30 31 32 33 34 35 36 12 37 13 14 38 39 40 41 42 43 16 17 44 18 19 20 45 21 46 22 22 47 48 24 25 26 49 27 50 28 51 28 52 53 1.4227 1.5113 1.2562 1.4127 1.4221 1.192 1.5348 1.5677 1.5276 1.5295 1.5739 1.4856 1.0948 1.4768 1.0946 1.1012 1.1066 1.1067 1.1064 1.1035 1.1056 1.3673 1.0998 1.5181 1.5198 1.1079 1.1082 1.1015 1.1085 1.1084 1.1038 1.5224 1.4722 1.1076 1.4149 1.4164 1.4121 1.0952 1.4128 1.0949 1.4137 1.4103 1.0948 1.0939 1.4144 1.4111 1.4128 1.0949 1.412 1.094 1.4146 1.0956 1.4148 1.0954 1.095 -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 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 11 20 6 6 7 7 8 5 5 7 7 10 5 5 6 6 11 5 5 5 31 31 32 5 5 5 34 34 35 6 6 12 1 1 2 10 10 13 12 12 12 38 38 39 12 12 12 41 41 42 1 1 1 16 16 17 15 15 18 16 16 20 16 16 21 3 3 18 19 19 22 20 20 21 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 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 15 23 8 9 8 9 9 10 29 10 29 29 11 30 11 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 2 7 7 13 14 14 38 39 40 39 40 40 41 42 43 42 43 43 16 17 44 17 44 44 18 19 19 20 45 45 21 46 46 18 22 22 22 47 47 21 48 48 24 25 25 26 49 49 27 50 50 28 51 51 28 52 52 27 53 53 114.7948 121.3883 118.2551 119.8332 120.3616 114.9125 113.1307 123.9777 113.2342 119.8112 111.9158 115.6883 125.7535 114.3668 122.1497 116.2568 110.8668 111.9624 109.3266 110.8087 108.5511 108.2278 107.8498 110.2211 112.9187 110.1584 107.764 107.9836 107.6272 126.5151 116.1135 117.3714 121.6368 112.8722 125.4785 124.8461 120.545 114.6089 110.3107 110.5952 113.6964 106.4387 107.5561 107.9325 111.0113 110.9375 112.0385 106.4789 108.06 108.0905 110.0967 105.1481 106.9895 114.2746 109.9852 110.0106 120.8566 118.627 120.4877 119.1215 120.4706 120.4028 119.5361 119.751 120.7053 123.2524 115.6349 120.9675 120.5684 119.8778 119.5533 119.3071 118.8945 121.7975 122.6821 115.8677 121.2536 118.8601 120.5725 120.5632 119.2038 119.0714 121.7247 120.6548 119.2679 120.0755 120.4156 119.47 120.1139 119.6079 120.1687 120.2231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 4 17 15 2 -1 179.8563 -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 15 15 11 11 11 23 23 20 20 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 29 29 5 5 7 7 29 29 5 5 6 6 30 30 6 6 37 37 10 10 10 14 14 14 10 10 10 13 13 13 1 1 17 17 44 44 15 15 19 19 15 15 18 18 16 16 45 45 16 16 46 46 3 3 18 18 19 19 47 47 3 3 25 25 3 3 24 24 23 23 49 49 23 23 50 50 24 24 51 51 25 25 52 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 11 11 15 15 15 20 20 23 23 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 2 7 16 17 44 18 22 24 25 10 29 10 29 11 30 11 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11 30 11 30 12 37 12 37 12 37 1 2 1 2 1 2 13 14 13 14 38 39 40 38 39 40 41 42 43 41 42 43 18 19 18 19 18 19 20 45 20 45 21 46 21 46 3 22 3 22 22 47 22 47 21 48 21 48 20 48 20 48 26 49 26 49 27 50 27 50 28 51 28 51 28 52 28 52 27 53 27 53 26 53 26 -3.4774 177.7434 -94.4357 142.0205 25.0582 31.526 -152.8235 39.9501 -145.0917 -141.0886 8.0254 4.2272 153.3412 1.5339 145.4285 -139.185 4.7097 -32.0711 88.2577 -153.0059 39.0334 159.3623 -81.9014 -179.6056 -59.2767 59.4597 -82.2338 38.3462 158.7069 -151.7079 -31.1279 89.2328 64.737 -174.683 -54.3223 130.3082 -10.8746 -9.9574 -151.1401 154.5422 -25.3544 -132.7417 47.3617 6.1051 -173.7916 -47.7915 133.4848 24.2564 -154.4672 167.2703 -11.4533 0.7769 -179.2731 -179.3276 0.6224 123.0799 -119.4403 2.1694 -56.8728 60.6071 -177.7832 121.3519 -120.4639 0.4376 -58.6932 59.491 -179.6075 -82.9229 95.1359 35.1277 -146.8134 159.4225 -22.5187 177.1384 -3.6732 -0.8843 178.3041 -178.1079 0.8981 -0.0417 178.9644 176.6641 1.2378 -2.5249 -177.9511 0.6394 -179.6134 -178.357 1.3902 -176.4117 3.2514 -0.6535 179.0096 -0.2967 -179.9496 179.9553 0.3024 175.4162 -3.8403 0.7238 -178.5328 -175.5104 4.4006 -0.4741 179.4368 -0.3972 -179.9218 178.8594 -0.6652 -0.1077 -179.8581 179.9838 0.2334 -0.1678 -179.9934 179.3529 -0.4727 0.4243 -179.7502 -179.8269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53OO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1937317 0.1607747 0.1013896 -10.01424 -9.97761 -9.97134 -9.94894 -9.93694 -9.92216 -9.92102 -9.91741 -9.91621 -9.91561 -9.91314 -9.91309 -9.91297 -9.91106 -9.91022 -9.90775 -9.90400 -9.90158 -9.88921 -9.88811 -9.88608 -9.88556 -9.88448 -1.05651 -1.02021 -0.96861 -0.85591 -0.83559 -0.81448 -0.79624 -0.75252 -0.73770 -0.71168 -0.69437 -0.69116 -0.68036 -0.67049 -0.64103 -0.63123 -0.62948 -0.60420 -0.59195 -0.57181 -0.56639 -0.55821 -0.53810 -0.51670 -0.50659 -0.50589 -0.48041 -0.47283 -0.45185 -0.44720 -0.44279 -0.43662 -0.43537 -0.42704 -0.41392 -0.40789 -0.40499 -0.40265 -0.40151 -0.39398 -0.39064 -0.38472 -0.37507 -0.36965 -0.36643 -0.35923 -0.35584 -0.34901 -0.34779 -0.34306 -0.33922 -0.33615 -0.33118 -0.32743 -0.32707 -0.32144 -0.31571 -0.31210 -0.31061 -0.30592 -0.30215 -0.29616 -0.29272 -0.28428 -0.26738 -0.25754 -0.24886 -0.23982 -0.23597 -0.22924 -0.20623 -0.19807 -0.06288 -0.05550 -0.04956 -0.04383 -0.03314 -0.02393 -0.01132 -0.00165 0.05468 0.06901 0.07264 0.07770 0.08237 0.08861 0.09124 0.09270 0.09661 0.10169 0.10617 0.11229 0.11382 0.12128 0.12439 0.12768 0.13125 0.13591 0.13867 0.14003 0.14410 0.14703 0.15291 0.15580 0.15922 0.16480 0.16921 0.17417 0.17436 0.18043 0.18245 0.18605 0.19115 0.19537 0.19907 0.20302 0.20562 0.21032 0.21579 0.21737 0.22092 0.23090 0.23247 0.23749 0.23889 0.24698 0.25159 0.25542 0.26213 0.26667 0.26917 0.27467 0.27631 0.28427 0.28809 0.29368 0.29698 0.29984 0.30433 0.31033 0.31760 0.32088 0.32579 0.32887 0.33308 0.33420 0.33848 0.35039 0.35227 0.35755 0.36095 0.36364 0.37078 0.37248 0.37586 0.37954 0.38922 0.39127 0.39435 0.39710 0.39833 0.40211 0.40539 0.41008 0.42081 0.42535 0.43081 0.43414 0.43603 0.44320 0.44894 0.44945 0.45759 0.46268 0.46977 0.47344 0.48429 0.48833 0.49174 0.50119 0.50806 0.51310 0.51854 0.52728 0.53118 0.53825 0.54428 0.55201 0.55752 0.56991 0.57452 0.58683 0.59893 0.60949 0.61208 0.61473 0.62295 0.62993 0.63621 0.63993 0.64585 0.65655 0.66670 0.67358 0.67974 0.68113 0.68719 0.69561 0.71168 0.72619 0.72795 0.73480 0.74688 0.78788 0.80322 0.81928 0.83554 0.85596 0.86839 0.88007 0.88767 0.89643 0.90383 0.91087 0.91682 0.91775 0.92682 0.93994 0.95118 0.95659 0.96382 0.97517 0.98524 0.99255 1.00879 1.01278 1.03145 1.04283 1.05623 1.06723 1.08362 1.08887 1.09165 1.10248 1.10822 1.11325 1.12936 1.13845 1.14805 1.15470 1.16370 1.16722 1.19618 1.20841 1.21794 1.23465 1.24636 1.25079 1.26354 1.30240 1.30586 1.31430 1.32862 1.33238 1.34772 1.35834 1.40458 1.43352 1.47317 1.52342 1.52842 1.71484 1.80813 1.82477 22.27835 22.32509 22.36388 22.45377 22.50677 22.52479 22.53885 22.54573 22.55846 22.56868 22.60737 22.62126 22.63488 22.64082 22.65376 22.66009 22.66512 22.67948 22.69073 22.69997 22.70977 22.78057 22.78935 22.79802 31.49421 41.53853 41.55291 41.58037 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 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-0.01789 -0.06643 -0.05275 -0.03301 -0.00133 -0.00236 0.00584 -0.01518 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 N 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 52 H 1S 2S 53 H 1S 2S 1 -2.4725 -3.8453 -4.1601 6.1811 -153.1080 -183.1096 -162.4280 3.8077 -11.0079 -17.4263 13.1072 -16.8944 3.7872 3.8077 -11.0079 -17.4263 56.6504 -88.1311 8.3340 -13.5560 2.6455 -47.1931 7.1754 -34.0714 -40.4780 -30.6669 -7345.1851 -6531.6452 -1274.6069 -21.1716 -213.4507 45.6401 -288.4862 -64.4083 -57.2056 -2273.3712 -1433.0781 -1239.1366 -54.1641 -102.2107 -83.8643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53OO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2267852 0.0979785 0.0846788 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= 320 320 320 320 320 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 19521 LenP2D= 58579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.20D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 318 318 318 318 318 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1207.70204969112 -1207.71332015909 -0.011270467971 -1208.01929996010 -0.305979801013 -1207.19276938761 0.826530572490 -1208.20092632420 -1.008156936593 -1208.26268118066 -0.061754856460 -1208.26816532011 -0.005484139451 -1208.26854783611 -0.000382515996 -1208.26858089424 -0.000033058134 -1208.26859385704 -0.000012962797 -1208.26858370090 0.000010156143 -1208.26859603837 -0.000012337471 -1208.26859260986 0.000003428508 -1208.26859646812 -0.000003858254 -1208.26859659819 -0.000000130078 -1208.26859660177 -0.000000003577 -1208.26859660199 -0.000000000217 -1208.26859660207 -0.000000000085 -1208.26859660213 -0.000000000054 -1208.26859660 19 1.204336107898e+03 -7.971566703894e+03 2.979842918794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. -9.72759582e-01 -1.51284646e+00 -1.63670538e+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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004732543 -0.023218039 -0.001684623 0.020377994 0.045107454 0.001369222 0.025126484 -0.025795176 0.014769410 0.020123459 0.032242266 0.059330334 -0.013978399 0.013574431 -0.018834257 -0.005197036 -0.040912688 0.005078856 0.021505474 0.000767684 0.015605927 0.003143885 0.009246263 -0.012539817 -0.013226628 0.002873158 0.003559223 0.001135271 -0.001428406 0.012255169 -0.046420275 -0.013614266 0.007166699 -0.000817816 -0.005419182 -0.002304612 0.002301283 0.004513837 -0.001038891 0.000513387 0.002928581 0.002575742 0.020790458 0.009707120 -0.008130354 -0.015510752 0.009393723 0.005898644 -0.014036959 -0.025324799 -0.051718230 -0.005078639 -0.003518045 0.011333509 0.010249054 0.010494381 -0.011597703 0.000701086 0.020438916 -0.009363374 0.007299444 0.002274385 -0.002473676 0.013669719 -0.009789370 -0.004674551 0.001438870 0.003374853 0.001412727 -0.011720731 0.000444303 -0.021906890 0.003181649 -0.007783704 0.018858753 -0.003724894 0.000066982 -0.007407179 -0.003774301 -0.006367249 0.006058666 -0.012907621 -0.006369780 0.000174038 0.007915815 0.003367304 -0.003934385 -0.002611085 0.002004355 0.004811862 0.006529884 -0.001123705 -0.000358040 -0.003948800 -0.002390428 -0.005282443 -0.000806699 0.007453346 -0.002311819 -0.004511147 -0.004183107 -0.004030395 -0.000738471 -0.003561561 0.004183297 -0.002245377 0.006790844 -0.001724423 -0.000950036 -0.000331718 0.008632891 0.000496734 -0.008586913 -0.002693793 -0.007652932 -0.002183688 -0.004220210 0.002932830 0.005070307 -0.002568114 -0.008505721 -0.003565601 -0.001639077 0.000779250 -0.009211518 -0.001581039 0.000982655 0.002005023 0.005366233 0.002887370 0.009471691 -0.000523933 -0.005095476 -0.001558999 0.000813004 -0.000795127 0.006494911 -0.001972522 0.004575570 0.000658341 -0.003546556 0.001971769 -0.005987467 -0.000001004 0.005038717 0.004326625 -0.002320329 0.005380963 0.001570666 0.003345069 -0.003356066 0.000759550 -0.005677849 -0.001674705 -0.002783102 0.005263789 -0.006495926 -0.002412785 0.000197022 0.059330334 0.012387260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1208.31507870628 -1208.31510377761 -0.000025071325 -1208.31510292788 0.000000849731 -1208.31510391300 -0.000000985122 -1208.31510394032 -0.000000027324 -1208.31510395218 -0.000000011855 -1208.31510395351 -0.000000001332 -1208.31510395361 -0.000000000099 -1208.31510395356 0.000000000045 -1208.31510395 9 1.202152288653e+03 -7.706018754608e+03 2.848568231362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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 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22.767744 31.473982 41.506360 41.558542 41.570586 29.115413 29.115368 29.116844 22.047836 15.956849 15.958009 15.956548 15.957048 15.947716 15.954613 15.959252 15.955063 15.952520 15.955692 15.956023 15.954361 15.954362 15.956055 15.954409 15.956295 15.957632 15.954631 15.956247 15.955124 15.956429 15.956001 15.956282 15.956081 2.457303 2.549188 2.780239 2.235009 1.449215 1.556966 1.553276 1.676200 1.476625 1.703101 1.622034 1.625922 1.525259 1.704247 1.510431 1.380992 1.359367 1.642186 1.635879 1.508419 1.532418 1.517392 1.623164 1.427132 1.359063 1.409298 1.260417 1.196793 1.392534 1.406828 1.408846 1.499571 1.410478 1.378528 1.451015 1.428885 1.404186 1.338650 1.287888 1.187045 0.966897 1.101678 1.340471 1.361144 1.281245 1.440651 1.192779 1.379651 1.108852 1.005851 1.530563 1.497370 1.367679 1.284654 1.315919 1.363942 1.558672 1.690257 1.525924 1.646421 1.707965 1.496783 1.422927 1.318630 2.226457 1.667442 1.406094 1.648465 1.390403 1.571131 1.697641 1.360889 1.720142 2.145602 1.461645 1.422804 1.638461 1.829658 1.826048 1.623776 1.551115 1.784058 1.745964 1.611919 1.264840 1.181469 1.429184 1.585336 1.342220 1.466068 1.518105 1.514673 1.227859 1.299842 1.314493 1.167227 1.278777 1.319353 1.230770 1.234976 1.231467 1.524815 1.535886 1.276116 1.292843 1.025294 1.177352 1.943029 1.395371 1.039555 1.262383 1.161984 2.170809 1.481996 1.547181 1.274547 1.160573 1.303755 1.227320 1.192113 1.424368 1.458529 1.362867 1.575237 1.240319 1.406651 1.347061 1.545777 1.442007 1.431858 1.357578 1.303995 1.577934 1.319838 1.390521 1.451125 1.569498 1.427606 1.722628 1.496874 1.458598 1.411509 1.517738 1.679826 1.602927 1.222686 1.463729 1.728571 1.770826 1.598041 1.679574 1.576120 1.919509 1.755019 2.019521 2.000209 1.986877 2.024833 1.687666 1.847381 1.725311 1.866623 1.840462 1.963217 1.746699 2.027051 1.834358 1.770652 1.820697 1.932381 1.921004 2.069636 1.934785 2.024283 2.020305 2.238359 1.832625 1.742581 1.929394 1.812628 2.160207 1.991581 2.141033 2.300709 1.968279 2.219836 2.116290 1.944939 2.038741 2.083648 2.249176 2.139378 2.011846 2.170227 2.441452 2.319635 2.217605 2.836223 2.695360 1.824300 2.138099 2.166823 2.352458 1.868767 2.135983 2.058068 2.016518 2.103443 2.793559 2.558406 2.397656 2.022842 2.366722 2.535303 2.733680 2.661480 2.941266 2.875450 2.751138 2.876176 3.051843 2.931619 3.098734 2.932029 2.919792 2.742957 2.988154 2.994293 2.923884 3.087639 2.940041 2.988201 2.919554 2.920836 2.837505 2.910010 2.911065 2.943402 2.692333 2.950465 2.957437 2.804467 2.878547 2.776377 3.078281 2.764701 2.806102 2.574732 2.612097 2.816425 2.660847 2.567896 2.831040 2.781468 2.743464 2.889028 2.675290 2.804078 2.917299 2.874193 2.938420 2.858379 3.061686 2.968899 3.043395 2.949620 2.847345 2.997052 2.929601 2.909274 2.991231 5.078493 5.353580 5.499560 57.407300 57.408563 57.418363 57.406043 57.416054 57.406308 57.411596 57.408821 57.405569 57.407744 57.391842 57.393628 57.393199 57.397018 57.391384 57.388637 57.397462 57.394435 57.387036 57.380914 57.401278 57.381874 57.390448 57.389179 80.060471 105.848734 105.839171 105.839773 1.202152288653D+03 PT31796.400S 2017-05-13T03:59:36.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 N 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|52 H 1S|2S|53 H 1S|2S 1.13234 0.85921 0.94926 0.90145 0.98785 1.20042 1.26510 0.14052 0.35876 0.44887 1.13249 0.85915 0.97625 0.84794 1.30998 1.06874 1.01575 0.42756 0.19810 0.36125 1.13213 0.85954 0.93218 0.88826 1.12434 1.08001 1.29818 0.28715 0.24447 0.43635 1.16040 0.82960 0.95300 0.73442 0.83626 0.88315 1.00946 0.19628 0.18807 0.16965 1.17420 0.81403 0.74298 0.38159 0.88088 0.89598 0.86466 -0.08815 0.04119 -0.09606 1.17410 0.81408 0.73425 0.52569 0.93802 0.85035 0.92289 0.15541 0.01059 0.16402 1.17407 0.81408 0.73108 0.54391 0.89863 0.91460 0.91411 0.16276 0.10568 0.15883 1.17418 0.81423 0.72673 0.70458 0.92428 0.92973 0.89017 0.21632 0.22676 0.15958 1.17418 0.81424 0.72637 0.70800 0.87706 0.93236 0.93261 0.14485 0.22218 0.23679 1.17437 0.81394 0.75103 0.50056 0.82153 0.88329 0.91667 0.19523 0.09361 0.19496 1.17450 0.81376 0.80779 0.23321 0.88505 0.86931 0.73952 0.06132 0.07148 0.16261 1.17442 0.81403 0.75534 0.35979 0.80431 0.88172 0.88117 0.11789 0.00700 -0.22047 1.17417 0.81425 0.72471 0.73148 0.92830 0.92990 0.89026 0.23181 0.24090 0.16200 1.17418 0.81426 0.72687 0.72036 0.91904 0.90984 0.91480 0.20848 0.20130 0.21310 1.17428 0.81395 0.74176 0.63223 0.77574 0.92454 0.92398 -0.00792 0.06979 0.12237 1.17430 0.81388 0.75486 0.37361 0.88080 0.89719 0.84956 -0.06212 -0.22179 0.04535 1.17456 0.81374 0.78204 0.29836 0.81629 0.83334 0.90366 0.21755 0.19914 0.12083 1.17425 0.81386 0.74678 0.55761 0.90565 0.91131 0.84924 0.19491 0.09782 0.26271 1.17430 0.81404 0.74820 0.55559 0.88057 0.93680 0.83537 0.12656 0.21167 0.18464 1.17436 0.81390 0.77442 0.27870 0.93354 0.79468 0.84595 -0.00450 0.04354 0.03218 1.17438 0.81410 0.75649 0.51024 0.88676 0.91023 0.82791 0.15553 -0.04407 0.20266 1.17432 0.81405 0.75109 0.54366 0.88998 0.93499 0.82067 0.17572 0.11028 0.17786 1.17438 0.81394 0.77699 0.27716 0.76197 0.85049 0.96080 -0.00699 0.14394 -0.09977 1.17429 0.81403 0.75124 0.50905 0.91128 0.83375 0.91398 0.09405 0.21860 0.17015 1.17431 0.81408 0.75147 0.52388 0.91249 0.82520 0.91510 0.11427 0.18003 0.17328 1.17438 0.81407 0.75738 0.50932 0.90185 0.79985 0.92313 0.03941 0.16037 0.10210 1.17438 0.81413 0.75741 0.50966 0.89670 0.80497 0.92199 0.01731 0.20757 0.10970 1.17436 0.81413 0.75579 0.51239 0.91844 0.81364 0.89950 0.13637 0.20029 -0.00676 0.51646 0.19239 0.51411 0.19564 0.51687 0.26625 0.51384 0.26659 0.51277 0.25548 0.51381 0.26661 0.51494 0.25362 0.51402 0.26217 0.52229 0.25782 0.51439 0.26997 0.51224 0.26352 0.51652 0.23580 0.51279 0.26793 0.51461 0.27451 0.51481 0.25039 0.51016 0.21052 0.51224 0.19197 0.51918 0.23135 0.51909 0.24170 0.51507 0.21959 0.51675 0.21346 0.51523 0.21997 0.52053 0.25770 0.51976 0.24283 0.52073 0.25986 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 53 O 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 H H H H H H H H H H H H H H H H H H H H H H H H H -0.243784 -0.197213 -0.282609 0.039698 0.388704 -0.289399 -0.417730 -0.766561 -0.768632 -0.345190 0.181457 0.424781 -0.827784 -0.802230 -0.170720 0.494361 -0.159515 -0.514136 -0.467745 0.313220 -0.194218 -0.392621 0.347106 -0.390412 -0.384111 -0.181854 -0.213836 -0.218155 0.291144 0.290249 0.216880 0.219567 0.231755 0.219580 0.231434 0.223812 0.219892 0.215639 0.224240 0.247675 0.219282 0.210876 0.234794 0.279320 0.295791 0.249473 0.239207 0.265338 0.269791 0.264804 0.221766 0.237413 0.219408 0.00000 -10.01162 -9.98274 -9.97593 -9.96069 -9.94161 -9.94120 -9.92919 -9.92425 -9.92400 -9.92331 -9.92144 -9.91892 -9.91842 -9.91746 -9.91707 -9.91438 -9.91413 -9.91239 -9.89903 -9.89868 -9.89240 -9.89116 -9.89047 -1.01463 -0.99194 -0.93926 -0.84995 -0.81334 -0.80202 -0.78386 -0.74089 -0.73361 -0.70305 -0.68771 -0.68445 -0.67457 -0.66479 -0.63979 -0.63022 -0.62546 -0.59206 -0.58996 -0.57037 -0.55718 -0.53740 -0.52967 -0.50674 -0.50472 -0.49422 -0.47483 -0.46418 -0.44728 -0.44418 -0.43450 -0.42906 -0.42366 -0.41832 -0.41363 -0.40595 -0.40288 -0.39910 -0.39180 -0.38676 -0.38629 -0.38166 -0.36843 -0.36430 -0.36160 -0.35957 -0.35142 -0.34625 -0.34379 -0.34053 -0.33794 -0.33439 -0.33082 -0.32914 -0.32409 -0.32269 -0.31655 -0.31455 -0.30900 -0.30510 -0.30284 -0.29629 -0.29167 -0.28976 -0.27007 -0.25609 -0.24569 -0.24017 -0.23603 -0.23454 -0.20275 -0.19723 -0.07480 -0.06357 -0.05663 -0.04637 -0.03749 -0.02900 -0.02162 -0.01169 0.05038 0.06566 0.06857 0.07227 0.07638 0.08365 0.08725 0.08802 0.09770 0.09922 0.10246 0.10475 0.11103 0.11596 0.12283 0.12374 0.12608 0.12821 0.13152 0.13363 0.14074 0.14386 0.14619 0.14791 0.14942 0.15394 0.15793 0.16377 0.16909 0.17198 0.18126 0.18598 0.18802 0.19116 0.19757 0.20182 0.20310 0.20487 0.20876 0.21466 0.21841 0.22246 0.22755 0.23056 0.23382 0.23887 0.24232 0.24545 0.24920 0.25905 0.26474 0.26976 0.27400 0.27798 0.28016 0.28257 0.28712 0.29186 0.29463 0.30239 0.30984 0.31681 0.31883 0.32100 0.32638 0.33270 0.33617 0.33916 0.34557 0.34984 0.35368 0.35691 0.35988 0.36243 0.36451 0.36692 0.36942 0.37249 0.37463 0.37882 0.38347 0.38892 0.39218 0.39502 0.39894 0.40727 0.40952 0.41214 0.41819 0.42394 0.42828 0.42992 0.43265 0.43689 0.43941 0.44995 0.45774 0.46165 0.47171 0.47907 0.48350 0.48536 0.49131 0.49931 0.50109 0.51226 0.51773 0.52486 0.53494 0.53816 0.54578 0.57104 0.57607 0.58516 0.59748 0.60269 0.60811 0.61124 0.61455 0.62151 0.62974 0.63476 0.63886 0.64691 0.65443 0.66434 0.67858 0.68200 0.70412 0.71334 0.74249 0.74616 0.75993 0.77701 0.78040 0.80544 0.81114 0.84076 0.84919 0.86140 0.86596 0.87560 0.87767 0.90028 0.90866 0.91440 0.92966 0.93768 0.94272 0.94647 0.95937 0.97428 0.97956 0.99583 0.99944 1.01320 1.01617 1.03194 1.03805 1.04902 1.06275 1.06471 1.06942 1.08386 1.09103 1.09968 1.10329 1.11482 1.13328 1.14343 1.14725 1.16505 1.17178 1.17902 1.18644 1.20017 1.22139 1.23773 1.24947 1.26363 1.28797 1.30074 1.31886 1.32384 1.34008 1.35034 1.39859 1.41201 1.43588 1.47909 1.48362 1.70412 1.77803 1.80503 22.27508 22.30199 22.34295 22.43470 22.49724 22.51109 22.52359 22.52903 22.55162 22.56696 22.59997 22.61930 22.62290 22.63333 22.63948 22.64300 22.65507 22.66160 22.66877 22.67057 22.69607 22.76180 22.76579 22.76774 31.47398 41.50636 41.55854 41.57059 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 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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 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 N 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|52 H 1S|2S|53 H 1S|2S 1.13248 0.85916 0.95334 0.92526 1.03990 1.14381 1.20850 0.27466 0.32670 0.43005 1.13253 0.85915 0.97419 0.86382 1.19656 1.09759 1.08273 0.38156 0.27397 0.39420 1.13226 0.85941 0.93901 0.90989 1.19047 0.97182 1.28794 0.38796 0.16841 0.46328 1.16047 0.82958 0.95649 0.76035 0.80752 0.93231 0.95882 0.21764 0.19137 0.17893 1.17436 0.81408 0.73796 0.43510 0.88738 0.85568 0.82718 0.03249 0.00339 -0.08210 1.17427 0.81406 0.73433 0.58903 0.89108 0.85775 0.89509 0.06196 0.12997 0.11357 1.17421 0.81412 0.72825 0.58772 0.87125 0.88861 0.90676 0.14272 0.12637 0.14294 1.17422 0.81426 0.72348 0.72423 0.89517 0.89511 0.92962 0.17384 0.19178 0.22501 1.17424 0.81429 0.72624 0.71032 0.90497 0.91860 0.89071 0.19373 0.22158 0.18009 1.17439 0.81401 0.75167 0.49709 0.87914 0.85044 0.87774 0.10018 0.21399 0.11492 1.17467 0.81383 0.80842 0.25447 0.86900 0.79768 0.76359 0.05487 0.05332 0.13364 1.17448 0.81405 0.75596 0.38736 0.88135 0.81066 0.84653 -0.09801 0.05618 0.00570 1.17420 0.81430 0.72357 0.73159 0.92565 0.90071 0.90203 0.22736 0.19107 0.20188 1.17423 0.81430 0.72513 0.72896 0.87521 0.92032 0.92558 0.15047 0.23147 0.24504 1.17438 0.81394 0.73975 0.67413 0.75682 0.96874 0.85732 -0.00607 0.13408 0.07138 1.17437 0.81394 0.75496 0.39084 0.83432 0.92720 0.83149 0.00667 -0.31258 0.03639 1.17461 0.81367 0.78371 0.34594 0.78629 0.85281 0.87702 0.22799 0.16285 0.17673 1.17429 0.81392 0.74437 0.59247 0.85466 0.93962 0.84763 0.20670 0.19830 0.16519 1.17437 0.81404 0.75073 0.58048 0.83984 0.93718 0.84264 0.14950 0.18375 0.16775 1.17446 0.81398 0.77474 0.31193 0.86471 0.79126 0.87568 0.08822 -0.09605 0.05265 1.17441 0.81413 0.75616 0.52407 0.83527 0.93101 0.83966 0.13025 0.06447 0.12809 1.17436 0.81407 0.75101 0.57187 0.85842 0.90732 0.85722 0.21320 0.03895 0.20574 1.17447 0.81402 0.77542 0.32026 0.89678 0.79655 0.83359 -0.04072 -0.08440 0.16550 1.17434 0.81409 0.75062 0.52620 0.89743 0.93909 0.79378 0.07805 0.13318 0.24472 1.17436 0.81411 0.75166 0.54946 0.93593 0.90261 0.78586 0.19693 0.03508 0.23519 1.17443 0.81414 0.75651 0.52435 0.92893 0.90447 0.76668 0.15324 -0.04531 0.23076 1.17443 0.81417 0.75785 0.51716 0.90971 0.92684 0.76380 0.00179 0.09647 0.23091 1.17441 0.81420 0.75414 0.53182 0.90333 0.92835 0.77561 0.02817 0.11562 0.22442 0.51422 0.22285 0.51049 0.22605 0.50893 0.23566 0.50887 0.27849 0.50870 0.27723 0.50801 0.26891 0.51328 0.27091 0.50929 0.26607 0.51675 0.28369 0.50670 0.26858 0.50688 0.27177 0.51351 0.24920 0.50725 0.27454 0.50716 0.27197 0.51182 0.26050 0.49804 0.21473 0.50922 0.20429 0.51198 0.21811 0.51488 0.25011 0.51084 0.22584 0.51292 0.22436 0.51129 0.23003 0.51545 0.25532 0.51534 0.25303 0.51529 0.25320 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 53 O 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 H H H H H H H H H H H H H H H H H H H H H H H H H -0.293863 -0.256306 -0.310466 0.006517 0.314469 -0.261111 -0.382971 -0.746715 -0.734755 -0.273573 0.276516 0.365742 -0.792353 -0.790718 -0.184462 0.542398 -0.201608 -0.537135 -0.440277 0.348440 -0.197525 -0.392172 0.348536 -0.351489 -0.381192 -0.208199 -0.193130 -0.250060 0.262927 0.263463 0.255411 0.212649 0.214073 0.223079 0.215815 0.224638 0.199560 0.224724 0.221349 0.237297 0.218210 0.220876 0.227680 0.287231 0.286485 0.269909 0.235007 0.263319 0.262712 0.258682 0.229230 0.231625 0.231510 0.00000 -9.33774888e-01 -2.31539397e-01 -1.31823445e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3734 -0.5885 -3.3506 4.1480 -147.8167 -159.3196 -174.9367 2.3058 -2.5717 -1.0379 12.8743 1.3714 -14.2457 2.3058 -2.5717 -1.0379 -7.9590 -19.3194 9.6740 56.6855 47.2101 25.4321 -14.7824 71.6603 -2.1851 -4.4052 -9948.6322 -5089.8157 -2710.9206 1282.0859 632.5490 1261.3525 -479.2924 765.4242 -450.7442 -2425.7739 -2095.2086 -1416.9924 -278.6063 321.2055 568.1311 0 -1208.315104 7.445E-9 1.5E-5 9.5717316,1.0195945,-10.5913261,1.714341,-1.9119621,-0.7716438 C01 [X(C24H25N1O3)] -0.9337749 -0.2315394 -1.3182344 @ 0.000065192 -0.000011043 0.000015431 0.000008640 -0.000002794 -0.000001608 0.000003469 0.000028431 -0.000057205 0.000013222 0.000004750 0.000007965 -0.000041179 -0.000013834 -0.000016021 0.000050671 -0.000001151 -0.000026548 0.000032337 -0.000004489 0.000048530 0.000006200 0.000002293 0.000002240 0.000010743 0.000012796 -0.000000631 -0.000025333 0.000006640 0.000014496 -0.000032386 0.000031397 -0.000014285 -0.000004101 -0.000004529 -0.000003411 0.000012019 0.000005851 0.000013304 -0.000004018 -0.000008988 -0.000000853 -0.000069702 0.000013381 -0.000015580 0.000011102 0.000007163 -0.000011569 -0.000014968 -0.000012356 -0.000003169 0.000004219 -0.000008244 -0.000015708 -0.000013974 -0.000002941 0.000008684 -0.000011640 -0.000009157 0.000038742 0.000007704 -0.000010876 -0.000013268 0.000005953 0.000019836 -0.000003065 0.000009374 -0.000036101 0.000034527 -0.000009341 -0.000004181 -0.000013481 0.000000451 0.000022511 0.000002562 -0.000002149 0.000012831 -0.000001994 -0.000011001 -0.000009016 -0.000004850 0.000013967 -0.000003157 0.000003645 -0.000007625 -0.000005616 0.000004876 -0.000011513 -0.000005968 -0.000002703 -0.000000233 -0.000002657 0.000002425 0.000000671 -0.000002833 0.000000577 -0.000003472 0.000000600 0.000001649 -0.000004222 -0.000005589 0.000001058 -0.000001637 -0.000006508 0.000000883 -0.000005467 -0.000003612 0.000000409 0.000002910 -0.000001069 -0.000001528 0.000001324 -0.000006439 0.000000069 -0.000002310 -0.000002213 -0.000002616 -0.000001874 0.000001912 -0.000003592 0.000003601 0.000001757 0.000006645 0.000001023 0.000002992 0.000004439 0.000000607 -0.000001365 0.000000354 0.000007622 -0.000000514 0.000001449 -0.000000076 0.000003116 0.000001460 -0.000001300 0.000002671 -0.000001180 -0.000002323 0.000003665 -0.000000287 -0.000000603 -0.000002440 -0.000002198 0.000003407 0.000006501 0.000001887 0.000000728 -0.000000478 -0.000001090 0.000001367 -0.000001251 0.000000266 0.000002559 0.000001005 -0.000000243 0.000001364 -0.000000689 0.000000110 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53OO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000047344 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 0 1 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53OO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4423.inp" -scrdir="/scratch/" chk=000047344-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 000047344 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000059 0.072678 0.023715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.790979e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2446.9831876490 330 772 330 100 100 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 53 53 53 1.00e+00 60 F C24H25NO3 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 0 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53OO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2267852 0.0979785 0.0846788 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= 23871 NPrTT= 121941 LenC2= 19521 LenP2D= 58579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.20D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 318 318 318 318 318 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1207.80351063723 -1207.77253952626 0.030971110966 -1208.04770732544 -0.275167799175 -1207.35981859818 0.687888727251 -1208.26467741382 -0.904858815634 -1208.30614825335 -0.041470839528 -1208.31437706893 -0.008228815584 -1208.31492604895 -0.000548980017 -1208.31497040186 -0.000044352909 -1208.31498474802 -0.000014346160 -1208.31501467481 -0.000029926796 -1208.31502399111 -0.000009316301 -1208.31502044804 0.000003543076 -1208.31502435477 -0.000003906731 -1208.31502452331 -0.000000168540 -1208.31502452573 -0.000000002425 -1208.31502452623 -0.000000000499 -1208.31502452630 -0.000000000063 -1208.31502452630 -0.000000000005 -1208.31502453 19 1.202152654507e+03 -7.706019477246e+03 2.848568610564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523232 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= 690000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 6.09D+02 8.00D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 2.38D+02 3.91D+00. 159 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.00D+00 8.40D-02. 159 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 5.42D-04 2.20D-03. 105 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 8.72D-08 2.71D-05. 7 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 9.07D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 2.71D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 751 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.719 5.212 305.151 3.329 29.047 222.698 496.895 -0.160 601.333 6.413 87.484 401.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10577.600S 2017-05-13T04:43:59.000+02:00 -18.81901 -18.81080 -18.76908 -14.02995 -10.03865 -10.01162 -9.98274 -9.97593 -9.96068 -9.94161 -9.94120 -9.92918 -9.92426 -9.92399 -9.92329 -9.92144 -9.91893 -9.91842 -9.91746 -9.91706 -9.91438 -9.91412 -9.91239 -9.89903 -9.89868 -9.89240 -9.89116 -9.89046 -1.01463 -0.99194 -0.93926 -0.84995 -0.81334 -0.80202 -0.78386 -0.74089 -0.73360 -0.70305 -0.68771 -0.68445 -0.67457 -0.66479 -0.63978 -0.63022 -0.62546 -0.59205 -0.58996 -0.57037 -0.55718 -0.53740 -0.52967 -0.50674 -0.50472 -0.49422 -0.47483 -0.46418 -0.44728 -0.44418 -0.43450 -0.42906 -0.42366 -0.41832 -0.41363 -0.40594 -0.40288 -0.39911 -0.39180 -0.38677 -0.38629 -0.38166 -0.36843 -0.36430 -0.36160 -0.35957 -0.35141 -0.34625 -0.34379 -0.34052 -0.33794 -0.33439 -0.33082 -0.32914 -0.32409 -0.32269 -0.31655 -0.31455 -0.30899 -0.30510 -0.30284 -0.29629 -0.29166 -0.28975 -0.27007 -0.25608 -0.24569 -0.24017 -0.23603 -0.23454 -0.20275 -0.19723 -0.07480 -0.06357 -0.05663 -0.04637 -0.03749 -0.02900 -0.02163 -0.01167 0.05037 0.06565 0.06857 0.07226 0.07638 0.08365 0.08727 0.08803 0.09771 0.09921 0.10247 0.10475 0.11103 0.11597 0.12284 0.12375 0.12608 0.12822 0.13153 0.13363 0.14074 0.14386 0.14619 0.14791 0.14943 0.15396 0.15794 0.16382 0.16909 0.17197 0.18128 0.18600 0.18803 0.19117 0.19756 0.20182 0.20310 0.20486 0.20878 0.21467 0.21842 0.22247 0.22751 0.23057 0.23381 0.23890 0.24230 0.24546 0.24921 0.25905 0.26474 0.26976 0.27400 0.27799 0.28020 0.28259 0.28713 0.29185 0.29463 0.30240 0.30984 0.31682 0.31887 0.32102 0.32638 0.33271 0.33619 0.33916 0.34557 0.34985 0.35370 0.35692 0.35988 0.36244 0.36451 0.36693 0.36943 0.37252 0.37463 0.37881 0.38347 0.38895 0.39220 0.39506 0.39897 0.40729 0.40955 0.41217 0.41819 0.42394 0.42830 0.42992 0.43263 0.43689 0.43943 0.44996 0.45776 0.46169 0.47173 0.47907 0.48350 0.48538 0.49132 0.49933 0.50109 0.51226 0.51773 0.52483 0.53494 0.53818 0.54576 0.57104 0.57608 0.58517 0.59749 0.60270 0.60813 0.61125 0.61455 0.62153 0.62972 0.63475 0.63886 0.64697 0.65444 0.66436 0.67863 0.68206 0.70412 0.71332 0.74250 0.74619 0.75994 0.77701 0.78038 0.80537 0.81113 0.84075 0.84918 0.86141 0.86595 0.87557 0.87767 0.90028 0.90865 0.91439 0.92967 0.93766 0.94272 0.94646 0.95937 0.97428 0.97955 0.99580 0.99945 1.01321 1.01615 1.03193 1.03807 1.04903 1.06278 1.06472 1.06945 1.08389 1.09105 1.09969 1.10328 1.11482 1.13328 1.14344 1.14722 1.16506 1.17178 1.17902 1.18643 1.20020 1.22140 1.23774 1.24947 1.26362 1.28796 1.30074 1.31887 1.32386 1.34008 1.35035 1.39857 1.41204 1.43589 1.47910 1.48361 1.70416 1.77804 1.80503 22.27509 22.30199 22.34296 22.43470 22.49725 22.51109 22.52359 22.52903 22.55163 22.56696 22.59998 22.61930 22.62290 22.63333 22.63949 22.64300 22.65507 22.66161 22.66878 22.67058 22.69607 22.76181 22.76579 22.76774 31.47398 41.50637 41.55855 41.57059 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 53 O 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 H H H H H H H H H H H H H H H H H H H H H H H H H -0.293965 -0.256408 -0.310412 0.006470 0.314361 -0.261049 -0.382815 -0.746724 -0.734650 -0.273457 0.276758 0.365776 -0.792283 -0.790751 -0.184514 0.542414 -0.201566 -0.537117 -0.440452 0.348262 -0.197540 -0.392067 0.348495 -0.351531 -0.381217 -0.208163 -0.193139 -0.250020 0.262822 0.263418 0.255384 0.212660 0.214090 0.223067 0.215789 0.224627 0.199481 0.224703 0.221329 0.237273 0.218211 0.220892 0.227685 0.287251 0.286523 0.270008 0.235031 0.263284 0.262748 0.258705 0.229210 0.231632 0.231481 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 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 -0.293965 -0.256408 -0.310412 0.006470 0.314361 0.001774 -0.119397 -0.064590 -0.071167 -0.073976 0.276758 0.365776 -0.108978 -0.123962 0.102736 0.542414 -0.201566 -0.250594 -0.170445 0.348262 0.037491 -0.128783 0.348495 -0.088783 -0.122512 0.021047 0.038494 -0.018539 0.00000 4.85607928e-01 6.80047850e-01 -1.40200852e+00 3.12719306e+02 5.21175531e+00 3.05151250e+02 3.32871667e+00 2.90468000e+01 2.22697827e+02 -6.9170 -3.5253 -0.0007 -0.0004 0.0005 4.1032 9.8080 11.1798 13.7659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6635 10.9787 12.6276 22.4124 29.8296 42.1631 56.2830 60.6188 70.5785 77.9469 95.9654 102.1617 121.8844 133.3754 142.7388 173.2979 181.7371 192.1600 203.4753 219.8633 223.8142 240.3138 253.5286 274.6938 300.3922 310.6229 316.2768 323.7757 345.0150 362.8559 378.8354 408.0555 410.5401 424.0753 434.6525 452.8565 455.7178 480.5516 504.7191 511.2546 541.7077 562.1509 573.3172 599.7742 611.8130 620.6154 641.6782 669.9305 692.0961 700.1766 720.1917 732.6424 764.2737 789.9925 809.1230 818.1979 824.3492 836.0309 846.6618 854.7342 876.7771 900.1171 910.8229 914.2483 918.3899 949.2763 954.9740 956.4263 969.2042 973.1981 983.7879 986.8307 987.6084 988.9113 988.9546 998.1746 1001.4968 1019.8405 1039.5533 1047.2826 1072.2346 1078.2362 1081.8138 1088.2180 1122.7152 1139.4828 1151.2575 1167.9571 1172.9741 1177.2860 1178.9451 1195.0098 1210.8315 1235.6336 1242.9435 1274.9956 1278.2832 1286.0546 1308.5853 1322.3650 1327.8399 1357.2875 1381.7558 1387.1917 1391.6579 1392.0604 1399.6036 1402.9100 1411.5049 1439.9696 1445.7231 1454.0872 1463.5105 1466.2165 1470.1635 1471.3539 1472.5714 1476.3026 1478.3024 1484.1632 1490.1245 1594.4605 1595.5295 1606.0201 1613.3897 1618.9584 1683.8911 2204.8704 2958.7643 2967.2817 2975.1861 2979.7264 3015.2944 3029.9704 3035.1656 3056.6956 3067.8231 3079.1227 3083.4216 3092.9770 3097.3922 3107.1414 3131.7531 3134.3056 3141.0994 3142.7362 3147.6290 3148.6650 3155.3172 3159.8235 3164.7144 3175.3499 3175.6677 4.3915 4.7463 3.6162 4.2467 4.8711 4.3833 5.3154 5.4835 3.5221 7.4721 5.3915 1.3015 2.5087 3.2903 3.0944 1.1448 1.3962 4.6430 2.2988 3.6588 2.3238 2.5112 3.1791 3.2801 5.6584 3.3726 3.5513 6.3431 4.1575 2.5316 5.2896 2.8066 2.9157 5.1626 3.3300 3.3500 2.7851 3.3533 2.9389 3.5395 7.0532 7.6890 5.2688 4.9400 5.9205 6.2255 6.0097 5.4266 2.2996 2.3466 4.7096 4.1042 1.7033 3.3705 1.8388 3.9373 4.6951 1.2991 2.8928 1.8261 4.4856 1.5176 2.7759 1.4756 1.6377 1.3916 3.2384 1.5048 1.3652 1.4548 1.6133 5.2427 3.0222 1.2858 1.3748 2.8137 1.5758 2.0932 1.5439 1.6165 1.4024 1.5104 1.6175 1.6102 1.8589 1.9249 3.1534 1.1816 1.1546 1.1490 2.2215 2.2391 2.4779 2.6472 2.2742 1.3828 1.6413 1.4458 1.3494 1.6782 1.4723 1.7886 7.7301 1.2244 1.3012 7.7708 1.3999 1.2465 1.7762 2.3706 2.5290 1.0496 1.0542 1.0540 1.4873 1.3843 1.0493 1.0846 2.5272 1.1357 1.0519 6.3779 6.4517 6.5388 6.5702 10.1911 6.3521 12.5919 1.0373 1.0392 1.0374 1.0364 1.0824 1.0968 1.0962 1.0991 1.0989 1.0983 1.0974 1.0896 1.0963 1.0970 1.0851 1.0887 1.0888 1.0873 1.0873 1.0921 1.0932 1.0935 1.0966 1.0990 1.1001 0.0002 0.0003 0.0003 0.0013 0.0026 0.0046 0.0099 0.0119 0.0103 0.0267 0.0293 0.0080 0.0220 0.0345 0.0371 0.0203 0.0272 0.1010 0.0561 0.1042 0.0686 0.0854 0.1204 0.1458 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