Gaussian 09 GINC-KIMIK2069 CBGUSER 000038636 EM64L-G09RevD.01 6-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 334.2655999999998 0 1 AuxInfo=1/0/N:26,27,21,22,25,12,23,24,18,19,9,14,16,17,13,15,6,20,10,7,11,8,5,4,3,2,1/E:(1,2)(3,4)(7,8)(13,14)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,27.1/rA:58O1NNNCCC3C3CC3C3CC3CC3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s5;s2s7;s9;s7;s12;s11;s10;s10;s13;s15s18;s4s14;s3;s3;s16;s17;s23s24;s4;s4;s6;s6;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13031.inp" -scrdir="/scratch/" chk=000038636.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 000038636 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 16 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 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 R56 R57 R58 R59 R60 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 27 8 3 8 11 21 22 20 26 27 6 7 8 10 9 28 29 11 13 12 30 31 16 17 15 14 32 33 18 34 20 35 36 19 37 23 38 24 39 19 40 41 42 43 44 45 46 47 48 49 25 50 25 51 52 53 54 55 56 57 58 1.223 1.3717 1.3977 1.3934 1.4642 1.4642 1.4591 1.4636 1.4636 1.5258 1.5213 1.5596 1.4956 1.5275 1.0983 1.0985 1.3977 1.3857 1.5304 1.095 1.0959 1.3929 1.3929 1.3837 1.532 1.0972 1.0973 1.3972 1.0845 1.5283 1.0952 1.0976 1.3964 1.0842 1.3948 1.0863 1.395 1.083 1.4055 1.0868 1.0868 1.0971 1.0979 1.095 1.0966 1.0961 1.0963 1.0966 1.0948 1.3948 1.086 1.3948 1.0862 1.0861 1.0973 1.0962 1.0944 1.0959 1.0961 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 3 3 8 2 2 21 20 20 26 6 6 6 7 7 8 5 5 5 9 9 28 5 5 11 1 1 2 6 6 6 12 12 30 5 5 16 2 2 7 9 9 9 14 14 32 7 7 18 12 12 12 20 20 35 11 11 19 10 10 23 10 10 24 13 13 19 15 15 18 4 4 4 14 14 42 3 3 3 44 44 45 3 3 3 47 47 48 16 16 25 17 17 25 23 23 24 4 4 4 53 53 54 4 4 4 56 56 57 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 8 11 11 21 22 22 26 27 27 7 8 10 8 10 10 9 28 29 28 29 29 11 13 13 2 5 5 12 30 31 30 31 31 16 17 17 7 15 15 14 32 33 32 33 33 18 34 34 20 35 36 35 36 36 19 37 37 23 38 38 24 39 39 19 40 40 18 41 41 14 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 25 50 50 25 51 51 24 52 52 53 54 55 54 55 55 56 57 58 57 58 58 123.5536 123.553 112.8935 110.3576 110.3688 110.4382 110.5814 110.5793 110.3219 112.1517 109.9479 110.8909 101.7045 112.142 109.622 111.3025 111.3744 111.3438 105.9671 108.1812 108.4558 110.0164 129.3792 120.6039 128.1715 125.3187 106.5098 111.0158 111.8188 110.5849 107.5488 108.3286 107.3824 119.8517 119.8592 120.2891 108.8708 129.1624 121.9667 113.4249 109.2013 109.3532 109.0448 108.8296 106.7721 118.212 121.3313 120.4567 113.2786 105.8835 109.0961 111.4125 109.7075 107.2226 117.6261 122.0591 120.3148 119.8644 121.8069 118.3287 119.842 124.7563 115.4015 120.7856 119.6923 119.5221 120.8055 119.7004 119.494 110.1515 109.6653 111.3747 108.5508 109.7681 107.2462 113.9291 110.6602 109.7192 108.2642 107.5401 106.4102 109.6254 110.7104 114.0765 106.3603 107.4163 108.3175 119.9914 120.0166 119.992 120.0039 120.0765 119.9196 120.0092 119.9964 119.9943 110.2994 112.6106 111.9768 107.4445 104.5825 109.5284 110.56 112.1746 110.6301 108.358 106.5244 108.3929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 D151 D152 D153 8 8 11 11 3 3 11 11 3 3 8 8 2 2 2 22 22 22 2 2 2 21 21 21 26 26 26 27 27 27 20 20 20 27 27 27 20 20 20 26 26 26 7 7 7 8 8 8 10 10 10 6 6 8 8 10 10 6 6 7 7 10 10 6 6 7 7 8 8 5 5 5 28 28 28 29 29 29 5 5 13 13 5 5 11 11 6 6 6 30 30 30 31 31 31 5 5 17 17 5 5 16 16 2 2 7 7 9 9 9 32 32 32 33 33 33 7 7 34 34 12 12 12 35 35 35 36 36 36 11 11 37 37 10 10 38 38 10 10 39 39 13 13 40 40 16 16 50 50 17 17 51 51 2 2 2 2 2 2 2 2 2 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 3 3 3 3 8 8 8 8 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 19 19 19 19 25 25 25 25 25 25 25 25 21 22 21 22 1 5 1 5 7 15 7 15 44 45 46 44 45 46 47 48 49 47 48 49 14 42 43 14 42 43 53 54 55 53 54 55 56 57 58 56 57 58 9 28 29 9 28 29 9 28 29 11 13 11 13 11 13 1 2 1 2 1 2 16 17 16 17 16 17 12 30 31 12 30 31 12 30 31 2 15 2 15 18 34 18 34 14 32 33 14 32 33 14 32 33 23 38 23 38 24 39 24 39 19 37 19 37 20 35 36 20 35 36 20 35 36 19 40 19 40 4 42 43 4 42 43 4 42 43 18 41 18 41 25 50 25 50 25 51 25 51 15 41 15 41 24 52 24 52 23 52 23 52 -62.3511 59.9974 117.6553 -119.9962 0.7315 -179.3423 -179.2743 0.6519 179.6841 -0.4225 -0.3102 179.5833 66.7801 -55.4799 -172.6023 -55.5276 -177.7876 65.09 171.8435 54.8092 -67.6667 -65.8553 177.1104 54.6345 58.4607 177.8685 -63.5789 -179.0429 -59.6351 58.9175 169.9415 49.9216 -74.034 47.2949 -72.725 163.3194 58.7778 -62.2945 176.5394 -178.5743 60.3535 -60.8127 52.2135 -65.8001 173.0066 -60.1678 -178.1813 60.6253 178.4387 60.4252 -60.7682 -116.8825 62.852 0.538 -179.7275 117.5741 -62.6915 -61.7632 118.3079 179.2351 -0.6938 60.3865 -119.5424 173.7722 -6.2582 -59.9972 119.9724 52.1873 -127.843 -178.765 -58.6502 60.9608 -57.5363 62.5786 -177.8104 58.6027 178.7175 -61.6715 -0.1877 179.9097 -179.9493 0.1481 -179.872 0.1135 -0.1619 179.8236 -177.0538 61.1128 -55.3865 60.325 -61.5084 -178.0077 -55.4498 -177.2832 66.2175 179.9883 0.0805 0.0188 -179.889 -179.9827 0.1928 -0.0132 -179.8377 -179.9254 0.0519 -0.0442 179.933 -178.9275 58.686 -56.4188 -57.0068 -179.3933 65.5018 59.1131 -63.2734 -178.3782 0.0802 -179.9625 -179.9055 0.0519 179.7357 59.6522 -57.2788 -61.0067 178.9098 61.9788 57.5672 -62.5163 -179.4473 -0.0387 179.9943 179.9836 0.0167 -0.0165 -179.981 179.8945 -0.07 0.0054 -179.9664 179.8458 -0.126 0.0204 179.9874 -179.9371 0.03 0.0087 179.9961 179.9732 -0.0394 -0.0031 -179.9905 179.9687 -0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 331 348 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 58 58 58 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= 25200 NPrTT= 126913 LenC2= 21018 LenP2D= 63528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.18D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00332 0.00356 0.00389 0.00411 0.00441 0.00523 0.00803 0.00834 0.00837 0.00851 0.00884 0.01458 0.01620 0.01731 0.01769 0.01942 0.02055 0.02065 0.02083 0.02098 0.02111 0.02159 0.02160 0.02164 0.02171 0.02179 0.02193 0.02214 0.02224 0.02268 0.02516 0.02524 0.02885 0.03064 0.03512 0.03597 0.03697 0.03781 0.04215 0.04822 0.04827 0.04847 0.04874 0.05523 0.05679 0.06917 0.07040 0.07085 0.07180 0.07182 0.07469 0.07508 0.07767 0.07779 0.08240 0.08294 0.08384 0.08617 0.09280 0.09619 0.12057 0.12168 0.12232 0.12603 0.13006 0.14578 0.15137 0.15911 0.15974 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16003 0.16006 0.16008 0.16012 0.16016 0.16020 0.16045 0.16050 0.16123 0.16155 0.16285 0.17825 0.18229 0.18519 0.19076 0.19985 0.21886 0.21958 0.21985 0.22012 0.22048 0.22403 0.22666 0.22851 0.23566 0.23856 0.24150 0.24951 0.25104 0.25452 0.26530 0.29194 0.29308 0.29481 0.29666 0.30070 0.30248 0.32671 0.33798 0.33892 0.33950 0.33985 0.33992 0.34008 0.34026 0.34031 0.34063 0.34079 0.34105 0.34115 0.34133 0.34148 0.34157 0.34171 0.34222 0.34261 0.34280 0.34310 0.34405 0.34534 0.35087 0.35186 0.35212 0.35263 0.35276 0.35385 0.35467 0.35583 0.35794 0.36367 0.36407 0.36538 0.36700 0.37122 0.38347 0.39800 0.42583 0.42682 0.42955 0.43487 0.43974 0.45517 0.46147 0.46359 0.46499 0.47393 0.47523 0.48085 0.48830 0.51030 0.90522 RFO step: Lambda=-4.57513291D-08. 1 2 0.00097044 0.00000055 0.00000038 0.00000006 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 R56 R57 R58 R59 R60 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D148 D149 D150 D151 D152 D153 2.38224 2.69353 2.65974 2.69061 2.81330 2.81483 2.80437 2.79090 2.79198 2.96129 2.88707 2.96398 2.93115 2.91743 2.09437 2.09040 2.67987 2.65334 2.92053 2.09334 2.09621 2.67855 2.68624 2.65298 2.92077 2.09828 2.09810 2.68421 2.07116 2.91439 2.09402 2.09301 2.67849 2.06669 2.67253 2.06701 2.66553 2.06902 2.67566 2.06971 2.07085 2.09410 2.12457 2.09688 2.08306 2.08639 2.08631 2.08399 2.09688 2.66875 2.07137 2.67322 2.07107 2.07091 2.08779 2.11940 2.08395 2.08789 2.11864 2.08827 2.20360 2.12983 1.94829 1.95005 1.95421 1.99220 1.97638 1.94873 1.94521 1.96417 1.90781 1.91692 1.78148 1.99569 1.89064 2.00950 1.87833 1.88157 1.91855 1.90473 1.86560 1.91328 2.28916 2.08035 2.18434 2.22531 1.87350 1.95400 1.92137 1.91016 1.90837 1.90123 1.86655 2.13741 2.07724 2.06854 1.90438 2.23349 2.14499 1.97028 1.90763 1.90626 1.90933 1.91057 1.85629 2.08046 2.10537 2.09735 1.95677 1.89676 1.92175 1.92751 1.89262 1.86636 2.04603 2.10100 2.13612 2.10642 2.09188 2.08484 2.10739 2.08516 2.08999 2.10271 2.09004 2.09043 2.11160 2.08381 2.08775 1.98495 1.87203 1.94463 1.89224 1.90347 1.86154 1.97252 1.90217 1.88150 1.90643 1.90678 1.89284 1.88165 1.90230 1.97212 1.89096 1.90638 1.90871 2.10141 2.08638 2.09539 2.10080 2.08721 2.09515 2.08162 2.10058 2.10095 1.90906 1.97354 1.92781 1.88474 1.87944 1.88645 1.91454 1.98098 1.91472 1.88353 1.88507 1.88232 -1.11864 1.14091 2.08596 -1.93767 -0.02599 3.12456 3.05815 -0.07449 3.12160 0.00706 0.03466 -3.07989 1.18102 -0.94204 -2.99311 -1.05848 3.10165 1.05058 2.98652 0.93752 -1.18826 -1.05928 -3.10828 1.04913 1.15128 -3.03987 -1.00865 -2.91921 -0.82718 1.20404 -3.12590 1.05630 -1.06024 0.94274 -1.15825 3.00839 0.99737 -1.11094 3.06537 -3.05628 1.11860 -0.98828 0.96317 -1.18281 3.09370 -1.00318 3.13402 1.12735 -3.07522 1.06198 -0.94469 -2.10530 1.00523 -0.06229 3.04823 1.97489 -1.19777 -0.96806 2.16430 -3.05125 0.08111 1.12026 -2.03057 -2.09458 1.04690 0.13279 -3.00891 2.10601 -1.03569 -3.13575 -1.00914 1.03762 -1.01136 1.11525 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0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00006 -0.00042 -0.00038 0.00036 0.00027 0.00076 0.00067 0.00016 -0.00008 -0.00022 -0.00046 -0.00008 -0.00010 -0.00011 -0.00016 -0.00018 -0.00019 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 0.00115 0.00112 0.00110 0.00104 0.00101 0.00099 0.00118 0.00116 0.00119 0.00119 0.00118 0.00121 -0.00019 -0.00023 -0.00018 -0.00023 -0.00027 -0.00022 0.00006 0.00016 0.00015 0.00010 0.00020 0.00018 0.00001 0.00011 0.00010 0.00068 0.00072 0.00070 0.00073 0.00064 0.00068 -0.00113 -0.00103 -0.00091 -0.00081 -0.00089 -0.00080 -0.00070 -0.00052 -0.00088 -0.00070 -0.00088 -0.00070 -0.00045 -0.00047 -0.00043 -0.00059 -0.00061 -0.00057 -0.00067 -0.00069 -0.00065 -0.00035 -0.00012 -0.00038 -0.00015 0.00013 0.00008 0.00017 0.00012 -0.00050 -0.00053 -0.00050 -0.00048 -0.00050 -0.00048 -0.00049 -0.00051 -0.00049 0.00015 0.00026 -0.00003 0.00008 -0.00013 -0.00024 0.00004 -0.00007 0.00031 0.00029 0.00004 0.00002 0.00013 0.00013 0.00015 0.00015 0.00015 0.00017 0.00014 0.00013 0.00016 -0.00008 -0.00009 -0.00003 -0.00004 0.00090 0.00091 0.00096 0.00090 0.00092 0.00097 0.00087 0.00088 0.00093 0.00005 0.00002 0.00007 0.00004 0.00001 0.00002 -0.00010 -0.00009 -0.00004 -0.00001 0.00008 0.00010 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00006 -0.00001 0.00005 0.00002 -0.00004 -0.00001 -0.00007 2.38220 2.69356 2.65979 2.69062 2.81329 2.81484 2.80439 2.79091 2.79200 2.96137 2.88716 2.96395 2.93087 2.91744 2.09437 2.09039 2.67987 2.65335 2.92053 2.09333 2.09620 2.67847 2.68633 2.65298 2.92077 2.09829 2.09810 2.68421 2.07117 2.91439 2.09403 2.09299 2.67850 2.06669 2.67258 2.06703 2.66547 2.06903 2.67567 2.06971 2.07086 2.09409 2.12456 2.09688 2.08306 2.08638 2.08632 2.08399 2.09688 2.66872 2.07138 2.67329 2.07107 2.07090 2.08779 2.11941 2.08394 2.08788 2.11864 2.08828 2.20358 2.12984 1.94833 1.94998 1.95431 1.99222 1.97639 1.94880 1.94508 1.96392 1.90790 1.91710 1.78151 1.99569 1.89057 2.00954 1.87823 1.88175 1.91852 1.90467 1.86558 1.91329 2.28913 2.08037 2.18436 2.22528 1.87350 1.95395 1.92137 1.91020 1.90837 1.90122 1.86656 2.13753 2.07712 2.06853 1.90438 2.23351 2.14498 1.97034 1.90762 1.90624 1.90933 1.91055 1.85629 2.08044 2.10535 2.09739 1.95674 1.89677 1.92178 1.92752 1.89264 1.86632 2.04602 2.10102 2.13611 2.10642 2.09189 2.08484 2.10741 2.08518 2.08996 2.10271 2.09006 2.09042 2.11161 2.08381 2.08774 1.98497 1.87202 1.94467 1.89222 1.90348 1.86151 1.97252 1.90219 1.88150 1.90643 1.90676 1.89283 1.88167 1.90229 1.97214 1.89095 1.90637 1.90869 2.10143 2.08633 2.09542 2.10079 2.08721 2.09517 2.08161 2.10058 2.10096 1.90909 1.97350 1.92782 1.88475 1.87944 1.88644 1.91458 1.98095 1.91469 1.88356 1.88508 1.88232 -1.11862 1.14097 2.08554 -1.93805 -0.02563 3.12483 3.05890 -0.07382 3.12176 0.00697 0.03444 -3.08035 1.18093 -0.94213 -2.99322 -1.05865 3.10147 1.05039 2.98645 0.93746 -1.18831 -1.05935 -3.10835 1.04907 1.15243 -3.03874 -1.00754 -2.91818 -0.82617 1.20503 -3.12472 1.05746 -1.05905 0.94393 -1.15708 3.00960 0.99718 -1.11116 3.06519 -3.05651 1.11833 -0.98850 0.96324 -1.18266 3.09385 -1.00308 3.13422 1.12754 -3.07521 1.06209 -0.94459 -2.10461 1.00594 -0.06159 3.04897 1.97554 -1.19709 -0.96919 2.16327 -3.05215 0.08030 1.11936 -2.03137 -2.09528 1.04638 0.13191 -3.00961 2.10513 -1.03638 -3.13620 -1.00961 1.03719 -1.01195 1.11464 -3.12175 1.02876 -3.12784 -1.08104 0.02181 3.13824 -3.09302 0.02341 -3.12508 0.01216 -0.01698 3.12027 -3.12565 1.02836 -0.99590 1.02351 -1.10566 -3.12992 -1.01065 -3.13983 1.11909 3.12302 -0.02749 -0.01864 3.11403 -3.12512 0.05508 0.01654 -3.08644 3.09986 -0.03298 -0.01157 3.13877 3.12409 0.98851 -1.05036 -1.03088 3.11672 1.07786 0.99677 -1.13882 3.10550 0.00001 -3.14082 -3.13725 0.00510 3.03537 0.95483 -1.06565 -1.12981 3.07284 1.05236 0.90988 -1.17066 3.09204 -0.00615 -3.14027 3.12651 -0.00762 0.00628 -3.13968 -3.12642 0.01079 -0.00202 -3.13679 3.10085 -0.03392 0.01190 -3.13717 -3.13045 0.00366 0.00852 3.14159 -3.12867 0.00439 -0.01062 3.13949 3.12412 -0.00895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000008 0.006242 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.289731e-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 R56 R57 R58 R59 R60 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 27 8 3 8 11 21 22 20 26 27 6 7 8 10 9 28 29 11 13 12 30 31 16 17 15 14 32 33 18 34 20 35 36 19 37 23 38 24 39 19 40 41 42 43 44 45 46 47 48 49 25 50 25 51 52 53 54 55 56 57 58 1.2606 1.4254 1.4075 1.4238 1.4887 1.4895 1.484 1.4769 1.4775 1.567 1.5278 1.5685 1.5511 1.5438 1.1083 1.1062 1.4181 1.4041 1.5455 1.1077 1.1093 1.4174 1.4215 1.4039 1.5456 1.1104 1.1103 1.4204 1.096 1.5422 1.1081 1.1076 1.4174 1.0936 1.4142 1.0938 1.4105 1.0949 1.4159 1.0952 1.0958 1.1081 1.1243 1.1096 1.1023 1.1041 1.104 1.1028 1.1096 1.4122 1.0961 1.4146 1.096 1.0959 1.1048 1.1215 1.1028 1.1049 1.1211 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 3 3 8 2 2 21 20 20 26 6 6 6 7 7 8 5 5 5 9 9 28 5 5 11 1 1 2 6 6 6 12 12 30 5 5 16 2 2 7 9 9 9 14 14 32 7 7 18 12 12 12 20 20 35 11 11 19 10 10 23 10 10 24 13 13 19 15 15 18 4 4 4 14 14 42 3 3 3 44 44 45 3 3 3 47 47 48 16 16 25 17 17 25 23 23 24 4 4 4 53 53 54 4 4 4 56 56 57 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 8 11 11 21 22 22 26 27 27 7 8 10 8 10 10 9 28 29 28 29 29 11 13 13 2 5 5 12 30 31 30 31 31 16 17 17 7 15 15 14 32 33 32 33 33 18 34 34 20 35 36 35 36 36 19 37 37 23 38 38 24 39 39 19 40 40 18 41 41 14 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 25 50 50 25 51 51 24 52 52 53 54 55 54 55 55 56 57 58 57 58 58 126.2573 122.0305 111.6286 111.7299 111.968 114.1448 113.2383 111.6542 111.4521 112.5384 109.3092 109.8313 102.0711 114.3446 108.3255 115.136 107.6206 107.8058 109.925 109.1332 106.8908 109.623 131.1594 119.1951 125.1533 127.5007 107.3438 111.9558 110.0863 109.4439 109.3414 108.9323 106.9454 122.4643 119.0168 118.5189 109.1129 127.9695 122.8989 112.8885 109.2993 109.2209 109.3965 109.4674 106.3575 119.2013 120.6289 120.1694 112.1147 108.6761 110.108 110.4384 108.4393 106.9348 117.2288 120.3785 122.3907 120.6891 119.8562 119.4527 120.7445 119.4708 119.7477 120.4765 119.7506 119.7729 120.9858 119.3936 119.6192 113.7294 107.2592 111.4191 108.4173 109.061 106.6584 113.0173 108.986 107.8022 109.2303 109.2504 108.4516 107.8109 108.9936 112.9942 108.3439 109.2274 109.3608 120.4018 119.5407 120.057 120.3672 119.5884 120.0433 119.2683 120.3543 120.3755 109.3809 113.0757 110.4556 107.9876 107.6842 108.0853 109.6953 113.5019 109.7054 107.9185 108.0068 107.849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 D150 D151 D152 8 8 11 11 3 3 11 11 3 3 8 8 2 2 2 22 22 22 2 2 2 21 21 21 26 26 26 27 27 27 20 20 20 27 27 27 20 20 20 26 26 26 7 7 7 8 8 8 10 10 10 6 6 8 8 10 10 6 6 7 7 10 10 6 6 7 7 8 8 5 5 5 28 28 28 29 29 29 5 5 13 13 5 5 11 11 6 6 6 30 30 30 31 31 31 5 5 17 17 5 5 16 16 2 2 7 7 9 9 9 32 32 32 33 33 33 7 7 34 34 12 12 12 35 35 35 36 36 36 11 11 37 37 10 10 38 38 10 10 39 39 13 13 40 40 16 16 50 50 17 17 51 2 2 2 2 2 2 2 2 2 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 3 3 3 3 8 8 8 8 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 19 19 19 19 25 25 25 25 25 25 25 21 22 21 22 1 5 1 5 7 15 7 15 44 45 46 44 45 46 47 48 49 47 48 49 14 42 43 14 42 43 53 54 55 53 54 55 56 57 58 56 57 58 9 28 29 9 28 29 9 28 29 11 13 11 13 11 13 1 2 1 2 1 2 16 17 16 17 16 17 12 30 31 12 30 31 12 30 31 2 15 2 15 18 34 18 34 14 32 33 14 32 33 14 32 33 23 38 23 38 24 39 24 39 19 37 19 37 20 35 36 20 35 36 20 35 36 19 40 19 40 4 42 43 4 42 43 4 42 43 18 41 18 41 25 50 25 50 25 51 25 51 15 41 15 41 24 52 24 52 23 52 23 -64.0933 65.3694 119.5167 -111.0205 -1.4891 179.0241 175.219 -4.2678 178.8547 0.4043 1.9857 -176.4647 67.6672 -53.9747 -171.4925 -60.6467 177.7114 60.1936 171.1149 53.7161 -68.0822 -60.6923 -178.0911 60.1106 65.9635 -174.1716 -57.7913 -167.2586 -47.3938 68.9866 -179.1006 60.5213 -60.7475 54.015 -66.3631 172.3681 57.1451 -63.652 175.6327 -175.1118 64.091 -56.6242 55.1857 -67.7702 177.2562 -57.4779 179.5662 64.5926 -176.1971 60.8469 -54.1266 -120.6245 57.5952 -3.569 174.6507 113.153 -68.6273 -55.4658 124.0053 -174.8236 4.6475 64.1859 -116.343 -120.0109 59.9829 7.6081 -172.3981 120.6656 -59.3405 -179.6654 -57.8195 59.4512 -57.9468 63.8991 -178.8301 58.9816 -179.1724 -61.9017 1.2695 179.8147 -177.1951 1.35 -179.0614 0.6924 -0.9824 178.7714 -179.0576 58.9512 -57.0318 58.6703 -63.321 -179.3039 -57.8783 -179.8696 64.1474 178.9272 -1.5901 -1.0666 178.416 -179.0489 3.17 0.9452 -176.8359 177.591 -1.9065 -0.6651 179.8374 178.9898 56.6298 -60.1897 -59.0736 178.5663 61.7468 57.1028 -65.2573 177.9232 0.0053 -179.9504 -179.7497 0.2946 173.8625 54.6554 -61.1122 -64.785 176.0079 60.2402 52.0823 -67.1248 177.1076 -0.3551 -179.9255 179.1315 -0.4389 0.3596 -179.8915 -179.1251 0.6238 -0.1137 -179.7244 177.6613 -1.9493 0.6836 -179.7469 -179.3606 0.2088 0.4883 179.9966 -179.2593 0.249 -0.6097 179.8821 178.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.3275 -0.3650 0.3975 0.6313 -154.9822 -149.1153 -165.4579 5.0319 -6.1086 7.2730 1.5363 7.4032 -8.9394 5.0319 -6.1086 7.2730 -90.5591 9.4258 57.4729 -43.5111 24.6355 -48.2908 -20.4822 -30.7724 -3.4488 2.8223 -10707.2048 -3465.7682 -2128.8657 -41.6377 -100.8134 -148.4399 -31.2949 -36.3130 -37.3343 -2405.0715 -2382.8880 -905.0083 52.0224 30.5237 47.5409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:26,27,21,22,25,12,23,24,18,19,9,14,16,17,13,15,6,20,10,7,11,8,5,4,3,2,1/E:(1,2)(3,4)(7,8)(13,14)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,27.1/rA:58O1NNNCCC3C3CC3C3CC3CC3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s5;s2s7;s9;s7;s12;s11;s10;s10;s13;s15s18;s4s14;s3;s3;s16;s17;s23s24;s4;s4;s6;s6;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2272427 0.0974737 0.0883665 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= 317 318 318 318 318 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 25200 NPrTT= 126913 LenC2= 20654 LenP2D= 62110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.85D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 310 313 314 315 316 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1132.37183451609 -1132.38958771086 -0.017753194762 -1132.73481326126 -0.345225550408 -1132.67454203954 0.060271221727 -1132.89733477369 -0.222792734156 -1132.92549196227 -0.028157188578 -1132.92693530615 -0.001443343879 -1132.92735271980 -0.000417413652 -1132.92737776286 -0.000025043062 -1132.92745283913 -0.000075076263 -1132.92746041182 -0.000007572692 -1132.92745806523 0.000002346590 -1132.92746286543 -0.000004800203 -1132.92746298468 -0.000000119248 -1132.92746299188 -0.000000007196 -1132.92746299237 -0.000000000493 -1132.92746299233 0.000000000037 -1132.92746299229 0.000000000037 -1132.92746299 18 1.128938574649e+03 -7.655726715172e+03 2.883346688567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 402653184 MDV= 402427059 LenX= 402427059 LenY= 402316394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28852057e-01 -1.43592029e-01 1.56393890e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 7 7 7 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 1 1 1 1 1 1 0.002308691 0.005845824 -0.049973883 0.000159678 0.020455347 -0.001387911 0.000087593 -0.025529643 -0.016367651 0.007962971 -0.003806475 0.004094055 0.003513940 -0.007336674 0.003054576 0.018553337 -0.012002933 0.003573805 -0.000674870 0.013930047 -0.003425835 0.000088774 0.010122489 0.048739218 0.012778044 0.004825184 -0.001731228 0.009270194 -0.001425163 0.000818514 -0.000305527 0.002921081 0.005026758 0.003891048 0.001416037 0.001058602 0.000074333 0.006273396 0.000007465 -0.011738144 0.004392909 -0.000969457 -0.000405072 -0.016547468 -0.001658594 -0.013502537 -0.003384687 -0.000950921 -0.004393354 0.017147536 -0.000081638 -0.000188402 -0.005127485 0.014421524 -0.000230032 0.001080423 0.010954860 -0.012193125 -0.010204335 0.009409564 -0.019380433 -0.011783031 -0.004783238 0.019617100 -0.012909785 -0.004442574 -0.008081546 -0.006349723 -0.000729643 -0.003765431 0.008186830 0.000264304 -0.010806179 0.009973655 -0.000606046 0.008733712 -0.014975373 0.004083099 0.004394161 -0.003099521 0.009409151 -0.004669972 0.004334490 0.003357167 -0.003666516 0.002396143 -0.004161756 -0.003603392 -0.004757757 0.005575115 -0.000553108 -0.006057100 -0.006180556 -0.001225534 0.006371002 0.006194099 -0.000244528 0.005776219 -0.006370248 -0.000543580 0.007487795 0.001456431 0.003083470 -0.004998432 -0.004994219 0.002613464 -0.003981970 0.005065422 0.000162098 -0.005428307 -0.005035174 0.002615182 -0.007292706 0.000391605 0.007825864 -0.003597791 0.000098029 -0.000198898 0.000786051 0.006092218 -0.000246053 -0.004552275 0.003886641 0.001710696 0.003844715 0.005583999 -0.000565669 0.009594611 -0.013314345 0.001500330 0.007694034 -0.005491355 -0.002493143 0.000966696 0.004682629 0.002193999 -0.005951882 -0.001241404 -0.002247520 -0.006026832 -0.001151202 0.002215454 0.001164661 0.004815543 -0.001485969 0.007693310 -0.005570009 -0.006258306 -0.002695553 -0.000700900 0.000677494 0.006639911 0.000089715 -0.005713993 0.003954235 -0.000516630 0.006644554 0.000050073 0.001103310 -0.002993852 0.006022550 -0.013521795 -0.006165461 -0.001109495 -0.000040427 -0.002118671 0.004294107 0.004389193 0.003682346 0.009598989 -0.011611293 0.004300290 -0.004307955 -0.000686679 0.049973883 0.008782634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1132.95752018187 -1132.95753340033 -0.000013218455 -1132.95753334307 0.000000057258 -1132.95753345247 -0.000000109399 -1132.95753345687 -0.000000004397 -1132.95753345890 -0.000000002032 -1132.95753345931 -0.000000000417 -1132.95753345927 0.000000000042 -1132.95753346 8 1.127059388672e+03 -7.537594685195e+03 2.825589813564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 402653184 MDV= 402427059 LenX= 402427059 LenY= 402316394 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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0.552902 0.559124 0.569513 0.574994 0.595453 0.605624 0.610370 0.621443 0.627670 0.632659 0.634262 0.643055 0.651651 0.663242 0.671160 0.689011 0.697517 0.703590 0.717420 0.728523 0.738723 0.775302 0.786654 0.797639 0.805051 0.820667 0.840386 0.849392 0.862206 0.869521 0.881976 0.891675 0.903077 0.916673 0.919966 0.925951 0.941346 0.947897 0.952406 0.954493 0.967522 0.972911 0.979221 0.987192 0.996868 1.008547 1.015300 1.023437 1.029107 1.031183 1.049044 1.059506 1.064402 1.069515 1.083050 1.096864 1.103497 1.110990 1.117803 1.131373 1.134492 1.142195 1.144548 1.156539 1.165268 1.176955 1.188446 1.194379 1.208183 1.215695 1.222759 1.227958 1.243447 1.275845 1.279777 1.291935 1.308608 1.330601 1.343108 1.384251 1.398158 1.411045 1.460249 1.489013 1.510789 1.521767 1.557285 1.585314 1.798284 22.315739 22.411979 22.488756 22.519507 22.541944 22.550147 22.563161 22.565756 22.582422 22.589881 22.596896 22.600416 22.610842 22.651263 22.671973 22.681274 22.690318 22.696905 22.699582 22.719128 22.780312 22.796457 22.801173 31.488845 31.536814 31.543354 41.598785 29.116729 22.044600 22.050619 22.050132 15.955180 15.952949 15.955591 15.957261 15.954650 15.957249 15.951897 15.954433 15.956177 15.958694 15.954545 15.956078 15.957736 15.957737 15.955465 15.955963 15.955668 15.954160 15.956882 15.953984 15.958068 15.957116 15.957398 2.225254 2.344893 1.744928 1.667217 1.505900 1.614569 1.471123 1.417897 1.590705 1.518151 1.672268 1.660310 1.439732 1.618957 1.416317 1.499493 1.557517 1.563023 1.601995 1.515495 1.474156 1.407898 1.386179 1.362375 1.410280 1.297308 1.141884 1.296541 1.262566 0.947852 1.260185 1.153136 1.537156 1.159829 1.275788 1.193148 1.195117 1.195792 1.270155 1.226130 1.201961 1.246352 1.454501 1.248578 1.149405 1.639795 1.222684 1.192445 1.092911 1.173967 1.314122 1.206665 1.408544 1.274736 1.127752 1.229287 1.290247 1.366311 1.392702 1.356895 1.161196 1.303378 1.278729 1.301979 1.532215 1.498768 1.560672 1.298907 1.404623 1.664967 1.935985 1.652236 1.787880 1.433527 1.457792 1.437885 1.883020 1.902814 1.136358 1.272336 1.163932 1.267328 1.647467 1.629767 1.362624 1.541806 1.365970 1.373390 1.193735 1.299060 1.244756 1.206175 1.166648 1.303903 1.160370 1.204926 1.311542 1.143527 1.117470 1.158671 1.124783 1.174894 1.238220 1.350236 1.316620 1.228906 1.397766 1.251736 1.216256 1.252299 1.407843 1.523221 1.529333 1.291212 1.311020 1.469205 1.170370 1.321481 1.297028 1.456495 1.323021 1.497722 1.466342 1.291565 1.437728 1.409584 1.190942 1.299361 1.540849 1.539317 1.370132 1.520638 1.350100 1.557323 1.439315 1.541476 1.439606 1.668998 1.338951 1.826016 1.387955 1.579207 1.573127 1.594190 1.608346 1.624274 1.516221 1.510757 1.488306 1.623476 1.852282 1.377505 2.056643 1.881572 1.896019 1.510464 1.783842 1.779626 1.890950 1.913423 2.096894 1.972015 1.954228 2.046827 1.895375 1.922607 2.056140 1.867293 1.940728 1.884851 1.906099 2.097320 1.920006 2.098918 1.953997 2.134394 2.070172 2.389152 1.832221 2.095336 2.223499 1.989777 2.595825 1.766873 2.121582 2.135956 1.957101 1.978570 2.067195 1.860912 1.929932 2.026400 2.216618 2.109883 2.129109 2.430918 2.400166 2.334917 2.095519 3.049694 2.265958 2.193860 1.877645 2.243593 2.245330 2.253035 2.572751 2.579244 2.562007 2.413214 2.262336 2.378789 2.355838 2.571514 2.483304 2.427722 2.923497 2.602254 2.795516 2.969388 2.649007 2.796324 2.830952 2.945912 2.880871 2.951004 2.927979 2.939425 2.827328 2.856534 2.883548 2.914910 3.049340 2.939188 2.793914 2.851978 2.796081 2.753532 2.776869 2.753119 2.943030 2.696771 2.948177 2.673010 2.612999 2.806982 2.689479 2.681933 2.611779 2.593069 2.696373 2.711710 2.634022 2.632766 2.755527 2.632658 2.728109 2.627857 2.624171 2.601766 2.542195 2.680568 2.775113 2.967480 2.885064 2.804618 2.813021 2.896388 3.010299 3.147714 3.568574 3.796238 3.002067 3.540066 3.075050 3.653003 3.751907 5.278659 57.407028 57.406223 57.402780 57.399797 57.391115 57.407943 57.402830 57.405498 57.398905 57.404688 57.401823 57.397574 57.409795 57.398012 57.398732 57.398741 57.389680 57.380097 57.394190 57.395958 57.402687 57.383849 57.393139 80.071957 80.070725 80.070959 105.839770 1.127059388672D+03 PT22967.900S Sat May 6 01:46:42 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13243 0.85920 0.97058 0.84152 1.03168 1.29455 1.08362 0.36669 0.39206 0.20455 1.15911 0.83091 0.82334 0.71020 1.19236 0.94126 0.97584 0.45016 0.05532 0.08322 1.15939 0.83079 0.84294 0.74709 0.93818 1.03256 1.04155 0.03457 0.25708 0.17339 1.15939 0.83088 0.83683 0.72438 0.90379 0.99426 1.12332 0.04660 0.14702 0.26849 1.17419 0.81356 0.71304 0.64673 0.89916 0.89284 0.86152 0.03863 -0.04842 -0.02032 1.17423 0.81405 0.72042 0.68381 0.85921 0.88872 0.93699 0.08373 0.15158 0.23457 1.17426 0.81374 0.74524 0.41590 0.80417 0.90073 0.92949 0.23050 -0.18444 -0.12053 1.17447 0.81380 0.78284 0.27990 0.73986 0.86815 0.90061 0.16269 0.14647 0.09781 1.17422 0.81406 0.71927 0.64372 0.86757 0.88851 0.93209 0.03584 0.13195 0.18394 1.17432 0.81370 0.75231 0.39630 0.91376 0.92388 0.78189 -0.15290 -0.27400 0.20050 1.17428 0.81378 0.76561 0.27077 0.82044 0.97484 0.83059 0.19251 -0.07403 -0.01937 1.17425 0.81416 0.72132 0.61909 0.86928 0.88534 0.92126 0.04255 0.14408 0.20688 1.17431 0.81397 0.75002 0.54829 0.76664 0.95063 0.92929 0.22803 0.20283 0.06052 1.17424 0.81416 0.72413 0.61136 0.86446 0.88767 0.93047 0.04903 0.14925 0.19134 1.17427 0.81403 0.74741 0.52741 0.79033 0.94829 0.92032 0.24492 0.18289 0.03488 1.17431 0.81393 0.75125 0.54104 0.92881 0.94590 0.77170 0.02092 0.20311 0.22849 1.17431 0.81394 0.75037 0.54503 0.94952 0.93009 0.76912 0.12323 0.09509 0.25420 1.17436 0.81411 0.75195 0.52309 0.77306 0.91394 0.94139 0.25225 -0.03828 0.15588 1.17439 0.81410 0.75489 0.53262 0.75814 0.93325 0.92714 0.24634 0.03451 0.03567 1.17431 0.81415 0.73397 0.60807 0.83103 0.87433 0.94391 0.02852 0.11956 0.27378 1.17422 0.81427 0.73400 0.69037 0.83511 0.96383 0.90851 0.11927 0.21100 0.19370 1.17422 0.81427 0.73373 0.69125 0.83251 0.96323 0.91239 0.11859 0.21082 0.19637 1.17437 0.81407 0.75444 0.52159 0.94296 0.92758 0.75695 0.13312 -0.01216 0.24480 1.17437 0.81403 0.75316 0.52786 0.92557 0.94555 0.75587 -0.03531 0.16644 0.24295 1.17438 0.81410 0.75518 0.52386 0.93611 0.92852 0.76223 0.09676 0.01970 0.24004 1.17424 0.81430 0.73478 0.68498 0.95453 0.89672 0.85014 0.23661 0.17479 0.14186 1.17426 0.81428 0.73628 0.67156 0.84794 0.90428 0.94559 0.13774 0.19282 0.21586 0.51804 0.27656 0.51457 0.24298 0.51851 0.25672 0.52115 0.27786 0.51973 0.28968 0.51921 0.28676 0.52032 0.22928 0.52188 0.26708 0.51633 0.26520 0.51578 0.21351 0.52175 0.24477 0.52442 0.22038 0.52006 0.25032 0.51976 0.25032 0.52092 0.25448 0.52077 0.29851 0.51319 0.23143 0.51534 0.25030 0.51528 0.25650 0.51532 0.25630 0.51500 0.24709 0.51332 0.23258 0.52120 0.25068 0.52163 0.24999 0.52087 0.24762 0.51684 0.26312 0.51767 0.28826 0.51891 0.23753 0.51748 0.25388 0.51858 0.29196 0.51730 0.25513 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 54 55 56 57 58 O N N N 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 H H H H H H -0.176878 -0.221728 -0.057548 -0.034954 0.029081 -0.547317 0.290941 0.033406 -0.391150 0.470229 0.250575 -0.398220 -0.424526 -0.396123 -0.384777 -0.379444 -0.404905 -0.261752 -0.211056 -0.401623 -0.644272 -0.647381 -0.257718 -0.270480 -0.250893 -0.662947 -0.640605 0.205396 0.242455 0.224763 0.200991 0.190588 0.194027 0.250404 0.211042 0.218469 0.270709 0.233477 0.255207 0.229625 0.229921 0.224595 0.180716 0.255381 0.234357 0.228214 0.228377 0.237911 0.254099 0.228114 0.228374 0.231516 0.220039 0.194062 0.243560 0.228647 0.189460 0.227571 0.00000 -9.94789 -9.93549 -9.91826 -9.91731 -9.91651 -9.91447 -9.91069 -9.91046 -9.90980 -9.90805 -9.90580 -9.90379 -9.90270 -9.90205 -9.90165 -9.90103 -9.89945 -9.89921 -9.89643 -9.88787 -9.88697 -9.88324 -0.96842 -0.91675 -0.82691 -0.82575 -0.77557 -0.76307 -0.73901 -0.71270 -0.67927 -0.67146 -0.66928 -0.66660 -0.64804 -0.63998 -0.62874 -0.61686 -0.58755 -0.56356 -0.55056 -0.54266 -0.53859 -0.51683 -0.51488 -0.50522 -0.50093 -0.47141 -0.45756 -0.44730 -0.43287 -0.42548 -0.41671 -0.41548 -0.40746 -0.40452 -0.40071 -0.39976 -0.39499 -0.39235 -0.38792 -0.38228 -0.37170 -0.36787 -0.36706 -0.35897 -0.35572 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0.81413 0.75466 0.54733 0.75424 0.92825 0.91618 0.24639 0.05093 0.02187 1.17437 0.81418 0.73187 0.62396 0.81387 0.86926 0.93309 0.02295 0.13004 0.24473 1.17429 0.81432 0.73562 0.69259 0.82887 0.95559 0.89329 0.12227 0.20297 0.18302 1.17429 0.81432 0.73534 0.69339 0.81324 0.94503 0.91872 0.11052 0.20028 0.20155 1.17441 0.81411 0.75374 0.53157 0.88189 0.83884 0.88458 0.15440 0.10256 0.11067 1.17441 0.81410 0.75313 0.54060 0.86922 0.84736 0.88941 0.04923 0.18568 0.14211 1.17442 0.81415 0.75457 0.53994 0.88270 0.84788 0.87243 0.14562 0.17191 0.03939 1.17430 0.81434 0.73354 0.69041 0.94124 0.89175 0.84175 0.22248 0.17408 0.14092 1.17431 0.81431 0.73462 0.68096 0.85630 0.88519 0.92886 0.15117 0.17824 0.21228 0.51318 0.26715 0.51334 0.25713 0.51346 0.26872 0.51384 0.28405 0.51367 0.29514 0.51326 0.29405 0.51595 0.22939 0.51579 0.28188 0.51158 0.27414 0.51048 0.22113 0.51629 0.22410 0.51301 0.22145 0.51577 0.25757 0.51560 0.25872 0.51644 0.27436 0.51050 0.31580 0.50818 0.24693 0.51196 0.24815 0.51178 0.26944 0.51178 0.26733 0.51221 0.25154 0.50828 0.24780 0.51640 0.26002 0.51639 0.25931 0.51615 0.25660 0.51338 0.26869 0.50807 0.30856 0.51546 0.25172 0.51392 0.26114 0.50876 0.30684 0.51341 0.26661 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 54 55 56 57 58 O N N N 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 H H H H H H -0.236003 -0.236332 -0.087218 -0.077024 -0.012551 -0.467799 0.239637 0.075652 -0.361586 0.418901 0.230354 -0.377673 -0.431160 -0.395986 -0.368700 -0.407469 -0.364016 -0.264981 -0.208396 -0.358318 -0.602826 -0.606677 -0.246771 -0.265245 -0.243015 -0.624805 -0.616248 0.219672 0.229533 0.217824 0.202106 0.191196 0.192685 0.254656 0.202329 0.214286 0.268384 0.259616 0.265538 0.226659 0.225683 0.209199 0.173697 0.244897 0.239897 0.218776 0.220895 0.236251 0.243920 0.223580 0.224304 0.227247 0.217929 0.183369 0.232816 0.224933 0.184397 0.219982 0.00000 1.13283387e-01 -2.91474741e-01 2.04564941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2879 -0.7409 0.5200 0.9498 -157.1318 -151.9218 -159.0767 2.8463 -5.9299 4.5157 -1.0884 4.1216 -3.0332 2.8463 -5.9299 4.5157 -54.1040 -26.1265 55.0027 -44.6755 44.7197 -21.4279 -41.2335 -16.8915 -19.6303 7.0132 -11407.2104 -3839.2617 -2363.0499 -259.8867 -201.3254 -241.5376 -45.4700 -47.9315 -24.3428 -2504.9580 -2434.1586 -919.6518 71.8328 60.7263 -39.2185 0 -1132.9575335 6.409E-9 1.474E-5 -0.8091908,3.0643289,-2.2551381,2.1161445,-4.408726,3.3573442 C01 [X(C23H31N3O1)] 0.1132834 -0.2914747 0.2045649 @ -0.000018873 0.000002091 0.000014734 -0.000010048 -0.000000573 0.000019573 0.000020003 -0.000012382 -0.000012128 -0.000008464 -0.000013811 0.000004419 -0.000051060 0.000070227 -0.000054978 0.000009881 -0.000003129 0.000010248 -0.000004893 -0.000019278 0.000029512 0.000002128 0.000028961 -0.000009208 -0.000002443 -0.000005437 -0.000000883 0.000027739 -0.000079114 0.000058883 -0.000003081 -0.000000631 -0.000004680 0.000002354 -0.000002065 -0.000004678 -0.000011497 0.000002781 0.000004049 0.000006330 0.000003104 0.000009867 -0.000001926 -0.000003160 -0.000004398 0.000036100 -0.000006908 -0.000023406 -0.000025462 0.000026189 -0.000033394 0.000002408 -0.000001460 -0.000003514 0.000000334 -0.000000222 0.000000731 -0.000011471 0.000000516 0.000000844 -0.000002033 0.000005949 0.000012059 -0.000005077 -0.000000221 -0.000016475 -0.000014983 0.000030364 -0.000014978 0.000042042 -0.000012290 -0.000008653 -0.000021438 -0.000008221 0.000035193 0.000006662 -0.000000324 -0.000013053 0.000010904 0.000011284 0.000003371 -0.000002689 -0.000005641 0.000002255 0.000014019 0.000003696 -0.000000125 0.000005088 -0.000000235 -0.000001670 -0.000003551 0.000003821 0.000002274 -0.000001911 0.000004311 0.000002607 0.000001551 -0.000004911 -0.000001464 0.000000897 -0.000000336 -0.000000339 0.000003349 -0.000005612 0.000001205 -0.000003345 -0.000000582 -0.000005585 0.000001184 -0.000000197 -0.000001486 0.000002698 -0.000005507 0.000007551 0.000007848 0.000009863 0.000004726 0.000002489 -0.000004101 -0.000000074 -0.000001600 -0.000001985 -0.000001307 0.000004886 -0.000002403 -0.000001514 -0.000004454 -0.000002838 0.000001290 -0.000000749 0.000004920 -0.000005138 -0.000002591 0.000002777 -0.000001825 -0.000001408 0.000005572 -0.000002948 -0.000000880 -0.000001499 -0.000001436 -0.000000220 0.000001904 -0.000002455 -0.000001378 -0.000000933 0.000002929 0.000004151 -0.000004180 0.000007094 -0.000001036 0.000001063 0.000001135 0.000003020 0.000002110 0.000003463 -0.000003136 -0.000005975 -0.000000351 0.000003366 0.000003821 -0.000000011 -0.000001066 0.000003395 -0.000003775 0.000001957 -0.000002971 -0.000002839 -0.000001141 -0.000003797 -0.000001254 0.000000517 -0.000005788 0.000000008 334.2655999999998 AuxInfo=1/0/N:26,27,21,22,25,12,23,24,18,19,9,14,16,17,13,15,6,20,10,7,11,8,5,4,3,2,1/E:(1,2)(3,4)(7,8)(13,14)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,27.1/rA:58O1NNNCCC3C3CC3C3CC3CC3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s5;s2s7;s9;s7;s12;s11;s10;s10;s13;s15s18;s4s14;s3;s3;s16;s17;s23s24;s4;s4;s6;s6;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000038636 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H31N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2655999999998 0 1 AuxInfo=1/0/N:26,27,21,22,25,12,23,24,18,19,9,14,16,17,13,15,6,20,10,7,11,8,5,4,3,2,1/E:(1,2)(3,4)(7,8)(13,14)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,27.1/rA:58O1NNNCCC3C3CC3C3CC3CC3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s5;s2s7;s9;s7;s12;s11;s10;s10;s13;s15s18;s4s14;s3;s3;s16;s17;s23s24;s4;s4;s6;s6;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10631.inp" -scrdir="/scratch/" chk=000038636-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000038636 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 16 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 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| 0.000229 0.000054 0.072960 0.022693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806200e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2451.9879423431 332 772 332 99 99 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 58 58 58 1.00e+00 60 F C23H31N3O 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 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:26,27,21,22,25,12,23,24,18,19,9,14,16,17,13,15,6,20,10,7,11,8,5,4,3,2,1/E:(1,2)(3,4)(7,8)(13,14)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,27.1/rA:58O1NNNCCC3C3CC3C3CC3CC3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s5;s2s7;s9;s7;s12;s11;s10;s10;s13;s15s18;s4s14;s3;s3;s16;s17;s23s24;s4;s4;s6;s6;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2272427 0.0974737 0.0883665 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= 25200 NPrTT= 126913 LenC2= 20654 LenP2D= 62110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.85D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 311 312 313 315 316 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1132.43699509632 -1132.38957624409 0.047418852227 -1132.75655967677 -0.366983432679 -1132.74595774493 0.010601931836 -1132.90247791204 -0.156520167103 -1132.95528464282 -0.052806730785 -1132.95655505642 -0.001270413605 -1132.95702591337 -0.000470856947 -1132.95704800287 -0.000022089497 -1132.95755837794 -0.000510375076 -1132.95756311555 -0.000004737601 -1132.95756034329 0.000002772257 -1132.95756688838 -0.000006545094 -1132.95756701440 -0.000000126013 -1132.95756702339 -0.000000008997 -1132.95756702379 -0.000000000393 -1132.95756702391 -0.000000000128 -1132.95756702396 -0.000000000043 -1132.95756702 18 1.127059083165e+03 -7.537593922215e+03 2.825589329683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353878 IEndB= 353878 NGot= 402653184 MDV= 402426503 LenX= 402426503 LenY= 402315838 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652268 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= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.94D+02 9.37D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.32D+02 2.31D+00. 174 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 4.80D-01 4.82D-02. 174 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.65D-04 6.70D-04. 94 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 3.13D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 2.36D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.67D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 800 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.941 -22.684 273.645 6.885 15.448 269.474 371.382 -30.102 483.740 31.837 48.603 553.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14528.900S Sat May 6 02:47:29 2017 -18.74591 -14.06639 -14.03922 -13.98157 -10.00224 -9.94790 -9.93548 -9.91826 -9.91730 -9.91652 -9.91447 -9.91069 -9.91046 -9.90979 -9.90806 -9.90580 -9.90380 -9.90270 -9.90207 -9.90166 -9.90104 -9.89947 -9.89921 -9.89644 -9.88788 -9.88697 -9.88324 -0.96842 -0.91676 -0.82691 -0.82575 -0.77559 -0.76308 -0.73901 -0.71270 -0.67928 -0.67146 -0.66928 -0.66660 -0.64804 -0.63998 -0.62874 -0.61686 -0.58755 -0.56356 -0.55056 -0.54266 -0.53859 -0.51684 -0.51488 -0.50522 -0.50093 -0.47142 -0.45759 -0.44730 -0.43288 -0.42548 -0.41672 -0.41548 -0.40747 -0.40452 -0.40071 -0.39976 -0.39500 -0.39235 -0.38792 -0.38228 -0.37169 -0.36786 -0.36706 -0.35897 -0.35572 -0.34795 -0.34229 -0.34090 -0.33607 -0.33361 -0.33053 -0.32736 -0.32273 -0.31702 -0.31667 -0.31408 -0.31039 -0.30283 -0.29932 -0.28833 -0.28713 -0.27934 -0.27357 -0.27301 -0.26889 -0.22911 -0.22484 -0.21990 -0.21556 -0.19237 -0.18158 -0.15291 -0.05518 -0.04298 -0.03329 -0.03022 -0.00829 0.06035 0.07751 0.08447 0.08495 0.08952 0.09419 0.09807 0.10150 0.10356 0.10593 0.11088 0.11199 0.11645 0.11906 0.12333 0.13012 0.13192 0.13750 0.13904 0.14000 0.14204 0.14430 0.14605 0.15224 0.15605 0.15709 0.16087 0.16704 0.16750 0.17345 0.17485 0.17998 0.18228 0.18391 0.18823 0.19089 0.19653 0.20012 0.20187 0.20623 0.20999 0.21119 0.21167 0.21608 0.22505 0.22657 0.23212 0.23439 0.24238 0.24744 0.24808 0.25165 0.26119 0.26416 0.26686 0.27049 0.27397 0.27667 0.28084 0.28458 0.28971 0.29797 0.30004 0.30359 0.30754 0.31170 0.31492 0.31999 0.32209 0.32881 0.33280 0.34036 0.34185 0.34688 0.35041 0.35541 0.35834 0.36433 0.36460 0.36814 0.37159 0.37386 0.37773 0.38163 0.38348 0.38546 0.39135 0.40481 0.40724 0.41532 0.41869 0.42165 0.42215 0.42498 0.43474 0.44156 0.44809 0.45622 0.46245 0.46429 0.46683 0.48155 0.48656 0.49196 0.49502 0.50227 0.50395 0.51096 0.52742 0.52939 0.53342 0.54624 0.55292 0.55912 0.56950 0.57497 0.59545 0.60562 0.61036 0.62145 0.62767 0.63266 0.63426 0.64305 0.65163 0.66320 0.67112 0.68901 0.69752 0.70358 0.71741 0.72851 0.73874 0.77529 0.78666 0.79763 0.80502 0.82069 0.84038 0.84938 0.86220 0.86951 0.88197 0.89168 0.90309 0.91668 0.91996 0.92596 0.94135 0.94789 0.95241 0.95449 0.96752 0.97291 0.97922 0.98718 0.99686 1.00855 1.01530 1.02344 1.02912 1.03118 1.04904 1.05952 1.06440 1.06952 1.08306 1.09686 1.10350 1.11099 1.11781 1.13138 1.13450 1.14220 1.14455 1.15654 1.16527 1.17696 1.18845 1.19437 1.20818 1.21569 1.22277 1.22796 1.24344 1.27584 1.27976 1.29193 1.30861 1.33059 1.34312 1.38426 1.39817 1.41107 1.46026 1.48902 1.51079 1.52175 1.55727 1.58529 1.79830 22.31573 22.41197 22.48875 22.51951 22.54194 22.55014 22.56316 22.56574 22.58242 22.58987 22.59689 22.60041 22.61084 22.65126 22.67197 22.68127 22.69031 22.69690 22.69957 22.71912 22.78031 22.79646 22.80117 31.48885 31.53681 31.54335 41.59878 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 54 55 56 57 58 O N N N 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 H H H H H H -0.236045 -0.236301 -0.087160 -0.077027 -0.012360 -0.468111 0.239792 0.075746 -0.361483 0.419271 0.230092 -0.377742 -0.431220 -0.396006 -0.368678 -0.407805 -0.364097 -0.264962 -0.208367 -0.358249 -0.602866 -0.606658 -0.246713 -0.265306 -0.243038 -0.624852 -0.616274 0.219687 0.229595 0.217824 0.202089 0.191205 0.192689 0.254659 0.202333 0.214306 0.268417 0.259618 0.265513 0.226658 0.225691 0.209176 0.173696 0.244895 0.239899 0.218791 0.220902 0.236233 0.243886 0.223566 0.224346 0.227270 0.217933 0.183375 0.232830 0.224926 0.184406 0.220004 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 O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.236045 -0.236301 -0.087160 -0.077027 -0.012360 -0.018829 0.239792 0.075746 0.058430 0.419271 0.230092 0.006152 -0.176561 0.020634 -0.100260 -0.148186 -0.098584 -0.038305 0.017324 0.024623 0.100718 0.094364 -0.023147 -0.040960 -0.015767 0.009286 0.013062 0.00000 -9.66008688e-02 2.84742882e-01 2.21630791e-01 2.60940557e+02 -2.26841300e+01 2.73645252e+02 6.88473593e+00 1.54475799e+01 2.69473667e+02 -3.8873 -0.0006 0.0000 0.0004 4.3787 7.2242 20.7378 23.5409 34.5227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7161 23.3471 34.1953 36.0084 44.4542 53.2796 65.1140 82.4630 84.0278 86.7931 107.1694 128.7012 129.2634 140.4564 144.3055 169.9287 193.1246 209.6157 212.1899 214.7814 224.5990 228.1564 236.3121 250.1347 261.4435 301.3424 305.7292 328.5667 344.0419 360.5717 366.8661 378.8105 404.9821 434.1062 453.5477 481.8157 483.9058 491.4996 505.4672 519.1735 520.4067 597.9479 615.7463 618.5851 664.5630 683.5410 703.0735 712.8701 727.9359 740.8476 759.8927 766.2985 771.9680 791.9554 812.2346 828.1645 854.8615 876.8082 883.2612 898.6372 925.6851 935.1056 951.5428 972.5844 980.1572 983.9808 990.5366 995.1115 1000.8074 1004.6410 1008.7979 1016.5906 1029.4479 1031.4331 1034.3454 1056.2891 1067.9499 1079.9053 1080.9830 1083.1690 1085.0984 1095.5106 1100.7873 1108.9272 1135.1118 1138.0517 1151.2990 1163.3921 1169.0572 1173.2335 1181.2665 1195.8774 1203.2148 1211.4072 1226.6534 1237.6331 1241.6069 1262.4114 1267.5432 1285.5062 1289.2475 1294.0624 1304.2975 1310.1706 1315.1172 1321.4914 1342.2755 1358.1177 1374.3102 1377.5964 1403.9913 1409.9884 1416.9720 1430.9010 1433.5323 1441.0504 1450.8252 1452.7773 1454.2746 1459.9128 1461.6240 1463.7635 1466.0933 1471.0252 1471.8472 1475.7792 1477.9982 1481.2994 1482.7040 1484.7332 1489.8390 1495.0320 1587.6585 1600.6964 1607.9290 1618.7425 1642.6368 2812.4993 2836.4536 2853.8507 2953.4808 2953.9464 2958.4772 2969.4480 2977.3805 2986.7605 2996.7718 3001.0048 3015.3440 3025.6616 3028.6701 3046.8430 3056.3039 3058.4132 3058.8291 3074.6502 3086.8849 3097.4101 3103.8232 3122.4544 3126.2727 3132.9990 3137.3499 3149.1468 3157.4577 3158.6786 3167.0223 3172.4420 4.2343 4.5317 2.4626 4.2213 3.7006 3.2381 3.5932 3.9500 2.6983 2.0447 3.8701 3.4001 3.0436 2.1808 3.1790 4.7239 3.5847 1.1882 1.2960 3.1009 1.6550 1.2099 1.8937 1.7075 3.7110 4.7137 3.9131 2.5721 3.1655 2.9165 3.1184 3.9445 2.8652 3.2063 2.6849 5.3220 3.6222 4.0012 3.6475 4.4187 4.3440 4.0175 5.9054 6.0143 4.4717 6.4808 2.5138 2.6972 1.4778 1.4812 1.6226 1.5040 1.9591 2.7908 4.1100 1.8299 1.2530 1.6082 2.2630 3.2943 1.4552 3.2931 1.4650 1.6306 1.3929 1.3517 3.9555 1.6554 2.8759 3.4004 1.7216 2.1229 2.0749 1.9410 2.6557 2.8505 3.3818 2.1303 1.9565 1.2579 1.6961 1.6883 2.0182 1.5218 1.6572 1.4975 1.8168 1.6621 1.2334 1.1070 2.7887 1.1653 1.7199 3.3563 2.4373 1.4860 2.1853 2.3475 1.6762 1.3593 1.0725 1.4729 1.2065 1.3657 3.5454 1.4383 1.4163 1.5988 1.4485 6.0277 4.9251 1.1447 1.1431 1.1864 2.2513 1.1662 1.0477 1.8249 1.3422 1.0709 1.0515 1.1129 1.0699 1.1544 2.4403 1.0671 1.0806 2.0507 1.0567 1.0786 1.0849 1.0549 6.0204 7.5420 6.1343 7.8973 9.6107 1.0700 1.0578 1.0579 1.0396 1.0587 1.0400 1.0598 1.0613 1.0601 1.0961 1.0864 1.0713 1.1007 1.0716 1.1034 1.0941 1.0954 1.1013 1.1010 1.0999 1.1014 1.1015 1.0846 1.0864 1.0888 1.0903 1.0930 1.0952 1.0950 1.0997 1.0977 0.0011 0.0015 0.0017 0.0032 0.0043 0.0054 0.0090 0.0158 0.0112 0.0091 0.0262 0.0332 0.0300 0.0253 0.0390 0.0804 0.0788 0.0308 0.0344 0.0843 0.0492 0.0371 0.0623 0.0629 0.1494 0.2522 0.2155 0.1636 0.2208 0.2234 0.2473 0.3335 0.2769 0.3560 0.3254 0.7279 0.4997 0.5695 0.5491 0.7017 0.6931 0.8463 1.3192 1.3559 1.1636 1.7841 0.7321 0.8076 0.4614 0.4790 0.5520 0.5204 0.6879 1.0313 1.5975 0.7395 0.5395 0.7285 1.0402 1.5674 0.7347 1.6966 0.7815 0.9088 0.7884 0.7711 2.2866 0.9658 1.6972 2.0221 1.0323 1.2926 1.2956 1.2166 1.6740 1.8738 2.2725 1.4637 1.3470 0.8695 1.1766 1.1938 1.4408 1.1026 1.2580 1.1427 1.4188 1.3255 0.9932 0.8978 2.2927 0.9819 1.4671 2.9019 2.1607 1.3411 1.9849 2.2043 1.5867 1.3234 1.0504 1.4532 1.2093 1.3813 3.6128 1.4799 1.5034 1.7375 1.6119 6.7398 5.7200 1.3409 1.3522 1.4312 2.7259 1.4268 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