Gaussian 09 GINC-KIMIK2022 CBGUSER 000063443 EM64L-G09RevD.01 2-Jun-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 322.2548999999998 0 1 AuxInfo=1/0/N:21,22,24,10,14,15,26,20,25,19,23,16,18,13,8,6,17,5,9,12,7,11,4,2,3,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,26.1/rA:55O1NNNCCC3CC3CC3C3C3CCC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2;s2;s4s6;s7;s5;s1s3s9;s3;s7;s4;s4;s9;s12;s12;s13;s16s19;s14;s15;s17;s17;s18;s23s25;s5;s6;s6;s8;s8;s10;s10;s10;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16992.inp" -scrdir="/scratch/" chk=000063443.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 000063443 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 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 24 25 25 26 11 5 6 7 5 11 12 8 14 15 10 27 8 28 29 9 13 30 31 11 16 32 33 34 17 18 19 35 21 36 37 22 38 39 20 40 23 24 25 41 20 42 43 44 45 46 47 48 49 26 50 51 52 53 26 54 55 1.2288 1.4666 1.4562 1.3894 1.4747 1.4072 1.4476 1.4576 1.4642 1.4641 1.5348 1.0979 1.5233 1.0911 1.0989 1.4064 1.4075 1.0956 1.0973 1.4884 1.4046 1.0942 1.0953 1.0954 1.3921 1.3922 1.3977 1.0863 1.5194 1.0972 1.0918 1.5193 1.0974 1.0948 1.3912 1.0867 1.3949 1.4944 1.3949 1.0864 1.3884 1.0863 1.0858 1.0955 1.0943 1.0961 1.0955 1.0945 1.0961 1.3948 1.0868 1.0954 1.0948 1.0949 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 11 8 8 14 2 2 2 3 3 10 2 2 2 8 8 28 2 2 9 4 4 4 6 6 30 7 7 11 5 5 5 32 32 33 1 1 3 3 3 17 7 7 19 4 4 4 21 21 36 4 4 4 22 22 38 9 9 20 12 12 23 12 12 25 13 13 20 16 16 19 14 14 14 44 44 45 15 15 15 47 47 48 17 17 26 17 17 17 51 51 52 18 18 26 23 23 25 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 6 7 7 11 12 12 14 15 15 3 10 27 10 27 27 8 28 29 28 29 29 9 13 13 6 30 31 30 31 31 11 16 16 32 33 34 33 34 34 3 9 9 17 18 18 19 35 35 21 36 37 36 37 37 22 38 39 38 39 39 20 40 40 23 24 24 25 41 41 20 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 26 50 50 51 52 53 52 53 53 26 54 54 25 55 55 118.5778 117.3672 121.4991 119.091 119.2941 121.3257 110.6298 110.645 110.261 110.6789 110.02 108.6799 111.8531 107.0096 108.4795 109.6184 108.3942 109.7586 116.1713 108.057 104.64 120.0565 122.7952 117.148 110.3724 111.4684 110.8869 105.8949 111.3276 106.7365 120.0384 121.2033 118.6786 110.8975 110.9423 112.1052 107.6717 107.3896 107.6354 125.9753 117.9646 116.0598 120.6617 118.9436 120.3947 121.7122 121.7876 116.4988 111.1831 112.0235 111.8079 109.8907 103.9295 107.6513 111.1806 111.9542 110.5964 109.5858 105.6462 107.6264 120.2048 121.409 118.3836 119.7974 121.3601 118.8425 119.8014 120.9941 119.2022 120.0647 119.9005 120.0348 119.6525 120.1558 120.1892 111.7901 112.4958 109.5913 109.0068 107.2672 106.4192 111.8801 112.5463 109.4556 109.124 107.2002 106.3498 120.0007 120.9742 119.0251 111.8556 110.5345 110.5137 107.2954 107.2145 109.3023 119.9989 120.0009 120.0 120.0069 120.007 119.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 11 11 11 12 12 12 5 5 12 12 5 5 11 11 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 2 2 2 3 3 3 27 27 27 2 2 2 28 28 28 29 29 29 2 2 13 13 2 2 9 9 7 7 16 16 7 7 11 11 3 3 18 18 3 3 17 17 7 7 35 35 4 4 4 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 9 9 40 40 12 12 24 24 12 12 12 23 23 23 12 12 41 41 13 13 42 42 17 17 50 50 18 18 54 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 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 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 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 25 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 11 11 11 11 12 12 12 12 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 25 25 25 25 20 20 20 20 26 26 26 26 26 26 26 26 3 10 27 3 10 27 8 28 29 8 28 29 9 13 9 13 2 10 27 2 10 27 1 9 1 9 17 18 17 18 6 30 31 6 30 31 21 36 37 21 36 37 22 38 39 22 38 39 32 33 34 32 33 34 32 33 34 4 30 31 4 30 31 4 30 31 11 16 11 16 19 35 19 35 1 3 1 3 20 40 20 40 23 24 23 24 25 41 25 41 20 42 20 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 19 43 19 43 26 50 26 50 51 52 53 51 52 53 26 54 26 54 16 43 16 43 25 55 25 55 23 55 23 55 -152.7335 83.1432 -35.4963 45.1073 -79.016 162.3444 117.2857 -114.9813 -1.2488 -81.323 46.41 160.1425 -22.5641 157.6272 175.8294 -3.9792 -43.7831 79.2843 -162.0424 142.3098 -94.6227 24.0505 -160.9987 19.1923 12.7802 -167.0288 -96.2411 83.7758 89.9924 -89.9908 -60.0021 -177.3872 63.8439 177.5007 60.1155 -58.6534 177.2795 -59.3287 61.6125 -59.9994 63.3924 -175.6664 -57.287 65.6561 -174.3264 -179.9992 -57.056 62.9614 -174.9452 -55.3386 65.0303 61.6146 -178.7787 -58.4098 -56.1826 63.424 -176.2071 178.8341 -60.3905 55.2431 55.5742 176.3496 -68.0168 -61.5824 59.193 174.8265 -4.3873 178.9007 175.432 -1.2801 -178.9258 0.6246 1.2603 -179.1893 -173.7204 6.1046 3.0742 -177.1008 0.4377 179.8374 -176.3181 3.0817 -179.9889 0.0098 -0.006 179.9927 -179.9999 0.5573 0.0169 -179.4259 -0.387 179.5903 -179.96 0.0173 -48.2665 74.7708 -167.0562 -172.8696 -49.8323 68.3407 72.1715 -164.7912 -46.6182 -47.5535 75.7441 -166.2275 -171.8477 -48.5502 69.4782 72.4671 -164.2353 -46.207 0.4844 179.9116 -178.9333 0.4939 -0.0113 179.9926 179.99 -0.0061 179.1769 -61.3316 59.8014 -0.8244 118.6671 -120.1999 -0.0106 -179.8796 179.4422 -0.4267 -0.51 -179.937 179.5128 0.0858 0.0176 179.9785 -179.9863 -0.0254 -0.0066 -179.9675 179.8623 -0.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 330 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 19795 LenP2D= 60408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.51D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00233 0.00305 0.00339 0.00420 0.00561 0.00612 0.00631 0.00920 0.01054 0.01072 0.01122 0.01266 0.01448 0.01718 0.01756 0.01798 0.01964 0.02030 0.02049 0.02081 0.02120 0.02155 0.02159 0.02163 0.02170 0.02174 0.02182 0.02195 0.02213 0.02227 0.02311 0.02891 0.03980 0.04285 0.04315 0.04499 0.04676 0.05244 0.05525 0.05563 0.05570 0.05579 0.05586 0.05634 0.05654 0.05682 0.05707 0.05731 0.06001 0.06576 0.07251 0.07394 0.09235 0.09466 0.09558 0.09856 0.12813 0.12883 0.12979 0.13439 0.15023 0.15213 0.15768 0.15804 0.15936 0.15983 0.15993 0.15996 0.15999 0.15999 0.16003 0.16007 0.16009 0.16015 0.16023 0.16027 0.16037 0.16082 0.16181 0.16359 0.17111 0.17230 0.19170 0.20372 0.20815 0.21811 0.21980 0.22033 0.22496 0.22612 0.23156 0.23398 0.24017 0.24397 0.24524 0.24967 0.25104 0.25148 0.25659 0.27071 0.29127 0.30509 0.30757 0.31103 0.31513 0.32766 0.33195 0.33347 0.33797 0.33884 0.33982 0.34038 0.34084 0.34119 0.34145 0.34179 0.34200 0.34210 0.34234 0.34266 0.34299 0.34318 0.34342 0.34408 0.34531 0.34612 0.34658 0.34864 0.35145 0.35193 0.35229 0.35242 0.35265 0.35281 0.35284 0.35328 0.35537 0.35938 0.36834 0.37406 0.38736 0.39223 0.40104 0.41214 0.41779 0.42449 0.43504 0.43963 0.44392 0.45555 0.46354 0.46505 0.46620 0.47031 0.47072 0.49414 0.50496 0.87785 RFO step: Lambda=-2.96178482D-08. 1 2 0.00098567 0.00000063 0.00000033 0.00000003 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 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 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 2.40067 2.79007 2.78536 2.64351 2.81785 2.66521 2.73501 2.80136 2.81398 2.81112 2.93068 2.08374 2.93137 2.09520 2.08592 2.71351 2.69562 2.08650 2.10765 2.82026 2.67400 2.08710 2.08869 2.08568 2.69496 2.67741 2.66046 2.06722 2.91110 2.11524 2.09162 2.91136 2.11529 2.08847 2.65936 2.06964 2.68089 2.87005 2.66310 2.06626 2.67954 2.07187 2.06798 2.08604 2.08804 2.09008 2.08627 2.09031 2.08995 2.66695 2.07302 2.08586 2.08601 2.09680 2.67240 2.06991 2.07052 2.06396 2.04466 2.14076 2.07965 2.05097 2.12118 1.96866 1.98543 1.97646 1.92204 1.95930 1.87775 1.93698 1.86627 1.89797 1.96981 1.93500 1.90175 1.91838 1.88421 1.85000 2.06913 2.14518 2.06878 1.93317 1.91084 1.96077 1.88647 1.91280 1.85688 2.11655 2.09457 2.06616 1.92155 1.92571 1.93030 1.89318 1.89723 1.89509 2.13432 2.14386 2.00265 2.09184 2.08695 2.10440 2.09952 2.10226 2.08130 1.97383 1.94146 1.88058 1.91775 1.89246 1.85270 1.97109 1.94542 1.87761 1.91599 1.89174 1.85726 2.11367 2.04460 2.12448 2.05867 2.12747 2.09679 2.10153 2.07601 2.10538 2.11405 2.07738 2.09175 2.07484 2.10539 2.10280 1.92187 1.95325 1.92807 1.88264 1.89928 1.87705 1.92160 1.95447 1.92739 1.88611 1.89807 1.87449 2.12263 2.07117 2.08919 1.92994 1.93717 1.95476 1.89532 1.86550 1.87839 2.08966 2.09244 2.10108 2.08905 2.09494 2.09908 -2.58985 1.52570 -0.56180 0.82055 -1.34708 2.84861 2.02703 -2.09538 -0.06582 -1.39908 0.76170 2.79126 -0.37080 2.78641 3.05236 -0.07362 -0.81990 1.36057 -2.85514 2.58397 -1.51874 0.54873 -2.86576 0.34762 0.00264 -3.06716 -1.20930 1.93057 2.20119 -0.94213 -1.52378 2.68074 0.62173 2.47748 0.39882 -1.66019 2.66233 -1.45290 0.57101 -1.33442 0.83352 2.85743 -1.27699 0.88961 2.91942 2.72813 -1.38845 0.64136 3.14089 -1.05322 1.04385 0.98157 3.07065 -1.11547 -1.06664 1.02244 3.11950 3.12743 -1.06245 0.95436 0.95752 3.05082 -1.21555 -1.05284 1.04046 3.05727 -0.14475 3.11524 2.98192 -0.04127 -3.11470 0.01130 0.04251 -3.11468 -2.91390 0.15547 0.11117 -3.10265 0.00973 3.12029 -3.01685 0.09371 3.10931 -0.05639 -0.03054 3.08694 -3.11904 0.04708 0.02082 -3.09625 -0.01228 3.12700 -3.13846 0.00082 -1.01489 1.07895 -3.11326 3.08745 -1.10190 0.98908 1.06961 -3.11973 -1.02875 -1.00789 1.09095 -3.10415 3.09263 -1.09171 0.99637 1.07072 -3.11363 -1.02555 0.02103 -3.13989 -3.08810 0.03417 0.01640 3.13703 -3.10153 0.01911 -2.57075 -0.46611 1.63380 0.54622 2.65086 -1.53242 0.00399 -3.13522 3.12064 -0.01858 -0.01989 3.14100 3.12403 0.00174 0.00777 3.13317 -3.11265 0.01275 -0.01813 3.13969 3.12107 -0.00429 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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0.00047 0.00045 0.00050 0.00053 0.00052 -0.00057 -0.00064 -0.00065 -0.00051 -0.00057 -0.00058 -0.00049 -0.00055 -0.00056 -0.00004 -0.00006 -0.00001 -0.00003 0.00001 -0.00003 -0.00011 -0.00015 0.00000 0.00016 0.00015 0.00012 0.00027 0.00027 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 2.40067 2.79006 2.78534 2.64353 2.81787 2.66521 2.73500 2.80124 2.81378 2.81100 2.93066 2.08373 2.93142 2.09521 2.08592 2.71349 2.69563 2.08652 2.10762 2.82027 2.67401 2.08710 2.08869 2.08569 2.69501 2.67740 2.66046 2.06722 2.91111 2.11526 2.09164 2.91139 2.11529 2.08847 2.65935 2.06964 2.68088 2.87006 2.66312 2.06627 2.67955 2.07187 2.06798 2.08604 2.08805 2.09008 2.08626 2.09034 2.08995 2.66695 2.07302 2.08586 2.08597 2.09684 2.67239 2.06991 2.07053 2.06406 2.04464 2.14076 2.07960 2.05107 2.12110 1.96893 1.98557 1.97681 1.92205 1.95932 1.87783 1.93692 1.86624 1.89796 1.96989 1.93507 1.90174 1.91825 1.88421 1.85000 2.06914 2.14515 2.06879 1.93321 1.91085 1.96077 1.88655 1.91273 1.85680 2.11657 2.09455 2.06616 1.92154 1.92572 1.93029 1.89319 1.89723 1.89509 2.13432 2.14388 2.00262 2.09188 2.08692 2.10438 2.09951 2.10224 2.08133 1.97387 1.94155 1.88056 1.91769 1.89244 1.85268 1.97099 1.94546 1.87768 1.91592 1.89183 1.85723 2.11367 2.04458 2.12450 2.05867 2.12748 2.09678 2.10153 2.07597 2.10542 2.11404 2.07739 2.09175 2.07484 2.10538 2.10280 1.92183 1.95329 1.92804 1.88267 1.89930 1.87704 1.92163 1.95435 1.92743 1.88610 1.89810 1.87452 2.12263 2.07116 2.08920 1.92995 1.93728 1.95455 1.89537 1.86548 1.87843 2.08966 2.09245 2.10107 2.08907 2.09496 2.09905 -2.58958 1.52603 -0.56152 0.82053 -1.34705 2.84859 2.02728 -2.09520 -0.06561 -1.39852 0.76219 2.79178 -0.37065 2.78655 3.05219 -0.07380 -0.82011 1.36035 -2.85542 2.58390 -1.51882 0.54859 -2.86554 0.34789 0.00274 -3.06701 -1.20933 1.93075 2.20130 -0.94181 -1.52464 2.67975 0.62083 2.47574 0.39695 -1.66197 2.66221 -1.45302 0.57090 -1.33378 0.83418 2.85810 -1.27711 0.88937 2.91921 2.72717 -1.38954 0.64031 3.14070 -1.05338 1.04367 0.98140 3.07050 -1.11562 -1.06673 1.02237 3.11943 3.12742 -1.06238 0.95436 0.95746 3.05084 -1.21560 -1.05283 1.04056 3.05729 -0.14481 3.11522 2.98187 -0.04128 -3.11471 0.01126 0.04248 -3.11474 -2.91400 0.15531 0.11103 -3.10285 0.00978 3.12031 -3.01677 0.09376 3.10953 -0.05605 -0.03053 3.08707 -3.11926 0.04687 0.02081 -3.09625 -0.01224 3.12702 -3.13840 0.00086 -1.01436 1.07951 -3.11272 3.08788 -1.10143 0.98953 1.07012 -3.11920 -1.02823 -1.00846 1.09031 -3.10480 3.09213 -1.09228 0.99579 1.07023 -3.11418 -1.02611 0.02098 -3.13995 -3.08811 0.03414 0.01640 3.13700 -3.10164 0.01896 -2.57075 -0.46596 1.63395 0.54634 2.65113 -1.53215 0.00398 -3.13523 3.12062 -0.01859 -0.01989 3.14101 3.12405 0.00177 0.00775 3.13316 -3.11264 0.01278 -0.01811 3.13970 3.12109 -0.00429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.007157 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.671033e-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 R56 R57 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 24 25 25 26 11 5 6 7 5 11 12 8 14 15 10 27 8 28 29 9 13 30 31 11 16 32 33 34 17 18 19 35 21 36 37 22 38 39 20 40 23 24 25 41 20 42 43 44 45 46 47 48 49 26 50 51 52 53 26 54 55 1.2704 1.4764 1.474 1.3989 1.4911 1.4104 1.4473 1.4824 1.4891 1.4876 1.5508 1.1027 1.5512 1.1087 1.1038 1.4359 1.4265 1.1041 1.1153 1.4924 1.415 1.1044 1.1053 1.1037 1.4261 1.4168 1.4079 1.0939 1.5405 1.1193 1.1068 1.5406 1.1194 1.1052 1.4073 1.0952 1.4187 1.5188 1.4093 1.0934 1.418 1.0964 1.0943 1.1039 1.1049 1.106 1.104 1.1061 1.106 1.4113 1.097 1.1038 1.1039 1.1096 1.4142 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 5 5 11 8 8 14 2 2 2 3 3 10 2 2 2 8 8 28 2 2 9 4 4 4 6 6 30 7 7 11 5 5 5 32 32 33 1 1 3 3 3 17 7 7 19 4 4 4 21 21 36 4 4 4 22 22 38 9 9 20 12 12 23 12 12 25 13 13 20 16 16 19 14 14 14 44 44 45 15 15 15 47 47 48 17 17 26 17 17 17 51 51 52 18 18 26 23 23 25 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 6 7 7 11 12 12 14 15 15 3 10 27 10 27 27 8 28 29 28 29 29 9 13 13 6 30 31 30 31 31 11 16 16 32 33 34 33 34 34 3 9 9 17 18 18 19 35 35 21 36 37 36 37 37 22 38 39 38 39 39 20 40 40 23 24 24 25 41 41 20 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 26 50 50 51 52 53 52 53 53 26 54 54 25 55 55 118.2563 117.1503 122.6565 119.1554 117.5119 121.5345 112.7962 113.7568 113.2429 110.125 112.2593 107.5872 110.981 106.9293 108.7459 112.8617 110.8672 108.9624 109.9152 107.9573 105.9971 118.5522 122.9096 118.5323 110.7623 109.4833 112.3436 108.0866 109.5952 106.3914 121.2696 120.0099 118.3825 110.0968 110.3353 110.5981 108.471 108.7032 108.5804 122.2877 122.8341 114.7433 119.8537 119.5732 120.573 120.2934 120.4508 119.2499 113.0919 111.2376 107.7495 109.8792 108.4302 106.1518 112.9352 111.4645 107.579 109.7779 108.3889 106.4131 121.1041 117.1472 121.7239 117.953 121.8951 120.1375 120.4088 118.9464 120.6296 121.126 119.0254 119.8485 118.8794 120.6299 120.4814 110.1148 111.9131 110.4704 107.8676 108.8207 107.5473 110.0998 111.983 110.4315 108.0662 108.7516 107.4002 121.618 118.6695 119.7017 110.5772 110.9916 111.9992 108.5938 106.8852 107.6239 119.7287 119.8879 120.3833 119.6939 120.0312 120.2684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 11 11 11 12 12 12 5 5 12 12 5 5 11 11 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 2 2 2 3 3 3 27 27 27 2 2 2 28 28 28 29 29 29 2 2 13 13 2 2 9 9 7 7 16 16 7 7 11 11 3 3 18 18 3 3 17 17 7 7 35 35 4 4 4 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 9 9 40 40 12 12 24 24 12 12 12 23 23 23 12 12 41 41 13 13 42 42 17 17 50 50 18 18 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 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 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 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 11 11 11 11 12 12 12 12 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 25 25 25 25 20 20 20 20 26 26 26 26 26 26 26 3 10 27 3 10 27 8 28 29 8 28 29 9 13 9 13 2 10 27 2 10 27 1 9 1 9 17 18 17 18 6 30 31 6 30 31 21 36 37 21 36 37 22 38 39 22 38 39 32 33 34 32 33 34 32 33 34 4 30 31 4 30 31 4 30 31 11 16 11 16 19 35 19 35 1 3 1 3 20 40 20 40 23 24 23 24 25 41 25 41 20 42 20 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 19 43 19 43 26 50 26 50 51 52 53 51 52 53 26 54 26 54 16 43 16 43 25 55 25 55 23 55 23 -148.3873 87.4162 -32.1885 47.0143 -77.1822 163.2131 116.1403 -120.0563 -3.7711 -80.1611 43.6423 159.9275 -21.2452 159.6495 174.8873 -4.218 -46.9769 77.9551 -163.5873 148.0505 -87.0175 31.4401 -164.1961 19.9171 0.1514 -175.7354 -69.2876 110.6135 126.1187 -53.9802 -87.3064 153.5953 35.6226 141.9492 22.8509 -95.1218 152.5406 -83.2452 32.7162 -76.4568 47.7574 163.7189 -73.1663 50.9711 167.2705 156.3104 -79.5522 36.7473 179.9597 -60.3448 59.8082 56.2397 175.9352 -63.9118 -61.114 58.5815 178.7345 179.1885 -60.8741 54.6809 54.8617 174.7991 -69.6459 -60.3235 59.6138 175.1689 -8.2936 178.4902 170.8515 -2.3647 -178.459 0.6474 2.4355 -178.458 -166.9541 8.9075 6.3694 -177.769 0.5576 178.7792 -172.8527 5.3689 178.1504 -3.231 -1.7497 176.8689 -178.7078 2.6977 1.1926 -177.4019 -0.7034 179.1641 -179.8205 0.0469 -58.149 61.8192 -178.3766 176.8978 -63.1341 56.6702 61.2844 -178.7475 -58.9432 -57.7476 62.507 -177.8547 177.1948 -62.5505 57.0877 61.3475 -178.3978 -58.7596 1.2047 -179.9026 -176.9349 1.9578 0.9394 179.7387 -177.7045 1.0948 -147.2932 -26.7063 93.61 31.2959 151.8828 -87.8009 0.2287 -179.6351 178.7994 -1.0644 -1.1397 179.9659 178.994 0.0996 0.4452 179.5176 -178.3419 0.7305 -1.039 179.8909 178.8241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 322.2548999999998 AuxInfo=1/0/N:21,22,24,10,14,15,26,20,25,19,23,16,18,13,8,6,17,5,9,12,7,11,4,2,3,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,26.1/rA:55O1NNNCCC3CC3CC3C3C3CCC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2;s2;s4s6;s7;s5;s1s3s9;s3;s7;s4;s4;s9;s12;s12;s13;s16s19;s14;s15;s17;s17;s18;s23s25;s5;s6;s6;s8;s8;s10;s10;s10;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2665774 0.1381630 0.1065046 -9.98401 -9.94369 -9.93839 -9.93430 -9.91667 -9.91601 -9.91375 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 3.5731 -3.3045 1.7091 5.1583 -149.4120 -156.8863 -151.5076 12.8372 -6.4478 5.5417 3.1899 -4.2843 1.0944 12.8372 -6.4478 5.5417 -29.7601 49.3395 7.0907 -14.3309 -38.7692 22.0753 -31.2923 1.6249 -30.6280 -8.6534 -8593.0537 -4082.5100 -1332.2228 356.0668 -161.5897 173.2096 -83.9306 9.8656 -16.5961 -2122.0856 -1670.4025 -923.9618 72.5187 -15.3697 29.2685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:21,22,24,10,14,15,26,20,25,19,23,16,18,13,8,6,17,5,9,12,7,11,4,2,3,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,26.1/rA:55O1NNNCCC3CC3CC3C3C3CCC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2;s2;s4s6;s7;s5;s1s3s9;s3;s7;s4;s4;s9;s12;s12;s13;s16s19;s14;s15;s17;s17;s18;s23s25;s5;s6;s6;s8;s8;s10;s10;s10;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2547474 0.1418505 0.1001001 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= 302 303 304 304 304 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 19692 LenP2D= 59918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.99D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 302 302 303 303 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1093.16803150917 -1093.15651701171 0.011514497461 -1093.46617965844 -0.309662646730 -1092.79366019302 0.672519465418 -1093.66531134356 -0.871651150540 -1093.71383169198 -0.048520348419 -1093.71941603717 -0.005584345187 -1093.71970449781 -0.000288460644 -1093.71974974495 -0.000045247137 -1093.71955940642 0.000190338529 -1093.71957569145 -0.000016285027 -1093.71957025309 0.000005438359 -1093.71957629125 -0.000006038158 -1093.71957652278 -0.000000231535 -1093.71957652499 -0.000000002205 -1093.71957652548 -0.000000000496 -1093.71957652552 -0.000000000037 -1093.71957652555 -0.000000000027 -1093.71957653 18 1.089660978727e+03 -7.313468967029e+03 2.745034567247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 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. 1.40577468e+00 -1.30010938e+00 6.72429367e-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 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 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 -0.056557403 0.008717053 -0.023150257 -0.008559481 -0.001683702 -0.003458465 -0.000624109 0.002840082 -0.009909042 0.001523266 -0.003042526 0.004123012 0.000306867 0.000356484 0.002009387 -0.013165987 0.001363707 0.003661336 0.010464219 -0.001237559 0.001983962 -0.002349433 0.000177007 0.008843117 -0.014475292 -0.005508438 0.004490273 -0.004239607 0.001507557 0.007023727 0.038630546 -0.004807301 0.018527610 0.009293503 0.017567771 0.012714436 0.019998110 0.000143626 0.000997122 0.010415105 -0.009670596 0.014781106 -0.004792232 -0.018958732 0.001317123 -0.002474167 0.002796066 -0.000539414 0.009727516 -0.009047539 -0.019480510 -0.006440323 0.003552450 0.010373307 0.009752970 -0.006201585 0.003188273 -0.005306036 0.016320569 -0.007488908 0.014104681 0.001852129 0.000360888 -0.002275567 -0.005937172 -0.011882571 -0.007984722 -0.005925656 0.000279806 0.004538251 -0.000355103 -0.005245900 -0.009133610 -0.000144749 0.008790201 -0.009821180 -0.007502952 -0.000628350 0.001238202 -0.004960330 -0.001040130 0.010010334 0.004499841 -0.000116594 -0.002535596 -0.003729102 0.001770433 -0.001175887 -0.004815614 -0.001886251 0.000289376 0.012073638 -0.008583997 -0.005847357 -0.003172819 0.002760248 0.005515970 -0.002810432 0.003282264 0.000444548 0.005573186 -0.003237573 0.003390413 -0.005425102 0.002456089 0.002931506 0.011458892 -0.009789162 -0.009033594 0.003768007 0.002929926 0.005095249 0.010283331 -0.009691546 0.006117205 0.001183147 0.005079149 -0.007894017 -0.004278063 0.000498113 0.002209229 0.005501385 0.002494853 0.006352915 0.001916651 0.000113959 -0.000297794 0.006009672 -0.002378236 -0.003497251 -0.004569625 0.001565579 0.003954722 -0.003603275 -0.003789475 0.004448252 0.003968350 0.003723308 -0.001976385 -0.001531171 0.005517470 -0.005825517 0.001849994 -0.002477402 0.002645200 -0.004106243 -0.004772899 0.002130791 -0.002738731 -0.005466213 -0.002309182 -0.004000296 -0.002878437 0.004807153 0.005810873 -0.002244315 0.008468622 0.002198470 0.000647850 -0.004777078 0.000511456 0.004342232 -0.005435915 -0.004036980 -0.000510515 0.056557403 0.008685665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.74762273755 -1093.74763176701 -0.000009029460 -1093.74763158920 0.000000177813 -1093.74763181666 -0.000000227466 -1093.74763182033 -0.000000003666 -1093.74763182225 -0.000000001922 -1093.74763182267 -0.000000000413 -1093.74763182271 -0.000000000045 -1093.74763182 8 1.088066976155e+03 -7.254598380147e+03 2.716524783047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 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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-9.907979 -9.904420 -9.903833 -9.903412 -9.902685 -9.902105 -9.900624 -9.896654 -9.895540 -9.894718 -9.889282 -9.888100 -0.938908 -0.895107 -0.847026 -0.838272 -0.772732 -0.771307 -0.708668 -0.701236 -0.698464 -0.692602 -0.686812 -0.667820 -0.657588 -0.634634 -0.623437 -0.590719 -0.585609 -0.581671 -0.565663 -0.544141 -0.529617 -0.524957 -0.513208 -0.496274 -0.486780 -0.463617 -0.451981 -0.437077 -0.432946 -0.428588 -0.423573 -0.413369 -0.408813 -0.402314 -0.396593 -0.396064 -0.388439 -0.381363 -0.379907 -0.377286 -0.372131 -0.364836 -0.357679 -0.353630 -0.348831 -0.346738 -0.344292 -0.341528 -0.339640 -0.333338 -0.324994 -0.321580 -0.318105 -0.315375 -0.312334 -0.311782 -0.305081 -0.302553 -0.299715 -0.296922 -0.292740 -0.258069 -0.236395 -0.222299 -0.219104 -0.200275 -0.190831 -0.176499 -0.163715 -0.066478 -0.035422 -0.034743 -0.024614 0.019131 0.042876 0.055721 0.063566 0.081556 0.085891 0.088921 0.093774 0.094633 0.097133 0.102860 0.104004 0.112854 0.116077 0.120199 0.128548 0.129658 0.130968 0.134568 0.136932 0.139728 0.140753 0.144067 0.146836 0.150750 0.152976 0.157577 0.160969 0.162562 0.166947 0.169207 0.174151 0.177590 0.180151 0.182957 0.184181 0.189249 0.190243 0.192308 0.204857 0.208318 0.210087 0.211964 0.216818 0.223735 0.228646 0.232179 0.235603 0.242359 0.247110 0.248971 0.255208 0.266156 0.271230 0.273245 0.280434 0.285829 0.291909 0.294701 0.296170 0.299715 0.303815 0.305704 0.306991 0.317943 0.324362 0.325305 0.327528 0.339133 0.341461 0.349462 0.356324 0.359147 0.361402 0.367560 0.369147 0.375261 0.376519 0.378630 0.382818 0.387395 0.390093 0.394039 0.398303 0.404396 0.407388 0.413909 0.416439 0.419510 0.423918 0.424278 0.434189 0.437080 0.441759 0.444487 0.452212 0.455896 0.457419 0.468037 0.468682 0.478976 0.483264 0.488195 0.491170 0.510371 0.517443 0.528609 0.533568 0.536075 0.544931 0.560804 0.575507 0.580703 0.597540 0.606510 0.619232 0.627784 0.632260 0.640819 0.646018 0.660473 0.666833 0.682209 0.704492 0.716918 0.722668 0.741368 0.749193 0.762948 0.778700 0.802482 0.820528 0.844952 0.856295 0.866647 0.883282 0.890526 0.901272 0.907776 0.912979 0.919306 0.934879 0.942340 0.945281 0.954887 0.956897 0.977564 0.978611 0.992134 0.997858 0.999684 1.005016 1.014225 1.029630 1.032949 1.051048 1.056354 1.063788 1.075623 1.085826 1.093520 1.106997 1.109322 1.114208 1.119558 1.124647 1.131335 1.140983 1.161292 1.167005 1.177885 1.189706 1.201430 1.203831 1.211163 1.220659 1.238951 1.265966 1.291569 1.301524 1.320298 1.332438 1.341614 1.351993 1.364391 1.386454 1.474364 1.486604 1.496150 1.534533 1.570993 1.617499 1.742461 22.295858 22.360938 22.496161 22.514735 22.535728 22.544373 22.553967 22.567061 22.584779 22.586562 22.618128 22.626576 22.633613 22.639872 22.648716 22.662025 22.673941 22.691512 22.702956 22.713941 22.788029 22.792440 31.539959 31.571804 31.580778 41.590819 29.117319 22.044768 22.045644 22.049620 15.955958 15.959908 15.954666 15.955646 15.957688 15.959117 15.957584 15.959270 15.955292 15.955796 15.952267 15.955800 15.954213 15.954934 15.955461 15.954416 15.954303 15.955606 15.955666 15.955543 15.957022 15.957062 2.288576 1.971022 1.910249 1.808841 1.536113 1.562448 1.504114 1.535266 1.570433 1.392776 1.607046 1.643090 1.586720 1.545988 1.510098 1.565342 1.523010 1.505840 1.383585 1.496717 1.497570 1.533990 1.330736 1.351048 1.404961 1.341261 1.222524 1.083414 1.179764 1.225005 1.231110 1.382470 1.150495 1.275211 1.307030 1.182562 1.204037 1.220066 1.236716 1.105003 1.232303 1.248784 1.299855 1.278662 1.234904 1.164211 1.436718 1.452578 1.153796 1.337102 1.223726 1.217569 1.313187 1.286568 1.142463 1.161540 1.432305 1.396488 1.405177 1.307336 1.381296 1.308382 1.401668 1.294626 1.245429 1.905143 2.261988 1.619312 1.687557 1.671900 1.491749 1.420547 1.545334 1.867436 1.107250 1.296907 1.066145 1.373147 1.357928 1.192013 1.636113 1.265630 1.466048 1.351861 1.213557 1.240975 1.423941 1.361191 1.346265 1.221609 1.229814 1.423688 1.321908 1.232711 1.226267 1.313640 1.285323 1.265301 1.110404 1.292004 1.049964 1.239908 1.171905 1.250121 1.174708 1.106314 1.264132 1.127587 1.265787 1.596744 1.576735 1.254291 1.378464 1.333086 1.400079 1.496294 1.486693 1.301820 1.493931 1.328980 1.206937 1.511822 1.486748 1.402044 1.462121 1.327362 1.660096 1.425193 1.499776 1.748916 1.434414 1.399155 1.642081 1.622180 1.553918 1.571243 1.692672 1.639241 1.918977 1.681481 1.829689 1.522415 1.938491 1.961673 1.693070 1.679409 1.733051 1.913088 1.656942 2.139517 1.864573 2.035600 2.046428 2.027850 1.910429 2.113938 1.994212 2.064511 1.970226 1.886615 1.907040 1.866892 1.853591 1.956504 1.999575 1.834767 1.990448 2.047722 1.959083 2.538883 2.162609 2.317572 2.242731 1.806072 2.009312 2.003280 2.063912 2.019667 1.821240 1.968685 1.753876 1.856201 1.998789 2.413589 2.002853 2.008775 2.079551 2.107805 2.542648 3.291285 2.450981 2.374077 2.280404 2.250096 1.940778 2.179397 2.636192 2.785832 2.427858 2.317641 2.406284 2.294172 2.394414 2.442796 2.579206 2.621292 2.606174 2.716768 2.913669 2.769297 2.870709 2.939065 2.918790 2.910453 2.755788 2.826041 2.892766 2.987231 2.874918 2.871167 2.933674 2.871575 2.901693 2.746954 2.931805 2.837743 2.864365 2.878744 2.806250 2.681351 2.690429 2.719602 2.630003 2.646931 2.691482 2.605700 2.706174 2.615162 2.676008 2.697432 2.673810 2.683830 2.694716 2.686627 2.826244 2.927673 2.684549 2.887787 2.897826 2.724823 2.828348 2.841512 2.822136 2.804434 2.911718 2.849732 2.848743 2.891116 2.823206 3.198488 3.421953 2.955522 4.040187 3.502546 4.204312 5.195654 57.409167 57.409780 57.402986 57.405735 57.409910 57.409957 57.410719 57.410590 57.403994 57.403264 57.387429 57.381588 57.393775 57.392374 57.386945 57.390542 57.395994 57.399072 57.398385 57.397876 57.382970 57.383654 80.071677 80.070613 80.073087 105.843119 1.088066976155D+03 PT30933.200S Fri Jun 2 12:22:20 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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 1.13243 0.85925 0.96919 0.84190 1.15889 1.19015 1.06098 0.28946 0.37436 0.34953 1.15904 0.83111 0.80339 0.74160 0.94098 1.01060 1.16561 0.05716 0.10534 0.34990 1.15912 0.83102 0.80433 0.77807 1.00034 0.99318 1.10928 0.16724 0.13651 0.31932 1.15939 0.83082 0.83502 0.74763 0.91904 1.05544 1.05180 0.04968 0.19573 0.19713 1.17440 0.81403 0.74193 0.58879 0.75995 0.95402 0.85152 0.04203 0.19154 0.04354 1.17424 0.81413 0.73066 0.67288 0.83880 0.91386 0.91469 0.12780 0.18783 0.14017 1.17431 0.81378 0.76467 0.28894 0.96601 0.83214 0.81107 -0.10824 -0.04937 0.14743 1.17427 0.81407 0.73345 0.62666 0.85675 0.90690 0.90025 0.07345 0.15320 0.11996 1.17422 0.81380 0.74583 0.46195 0.89302 0.91639 0.84817 -0.08768 -0.01113 0.20191 1.17421 0.81422 0.72680 0.68228 0.92971 0.92881 0.87270 0.21641 0.21170 0.13430 1.17444 0.81383 0.78790 0.21364 0.91074 0.83866 0.77657 0.09379 0.14142 0.15297 1.17431 0.81387 0.75803 0.34342 0.84470 0.83869 0.91787 -0.02724 0.03010 -0.01652 1.17426 0.81403 0.74664 0.50454 0.92231 0.90832 0.82935 0.15488 0.06195 0.25358 1.17426 0.81420 0.73464 0.59300 0.85785 0.87559 0.92935 0.04722 0.12938 0.16163 1.17427 0.81420 0.73426 0.59262 0.91154 0.90436 0.84463 0.13242 0.12554 0.08977 1.17437 0.81397 0.75537 0.55256 0.95804 0.89895 0.76565 0.11327 0.10529 0.20283 1.17436 0.81380 0.76124 0.36145 0.88976 0.85228 0.86535 -0.02100 -0.00544 -0.03993 1.17436 0.81395 0.75771 0.51448 0.88679 0.85998 0.88719 0.04912 0.18280 0.21129 1.17439 0.81405 0.75632 0.52367 0.94368 0.90375 0.77300 0.09948 0.06185 0.20412 1.17432 0.81413 0.74986 0.51613 0.91738 0.92065 0.80904 -0.05668 0.17312 0.23973 1.17420 0.81431 0.72513 0.68317 0.89271 0.91554 0.92183 0.16848 0.21377 0.23513 1.17420 0.81431 0.72552 0.68407 0.90342 0.90376 0.92314 0.19121 0.19679 0.22911 1.17435 0.81400 0.75325 0.53635 0.88696 0.86106 0.88825 0.09936 0.20670 0.20898 1.17414 0.81423 0.72350 0.73057 0.90861 0.94268 0.90521 0.19399 0.24781 0.18858 1.17436 0.81410 0.75397 0.52208 0.89822 0.84843 0.88415 0.13715 0.09697 0.12661 1.17439 0.81410 0.75701 0.52033 0.89892 0.85361 0.87047 0.14253 0.15255 0.04906 0.52208 0.22797 0.52398 0.23754 0.51656 0.24331 0.52094 0.24536 0.52031 0.25612 0.51447 0.25092 0.51438 0.25803 0.51149 0.24164 0.52247 0.23622 0.52013 0.29498 0.52579 0.26067 0.52058 0.29560 0.52255 0.24740 0.51406 0.20876 0.51846 0.23166 0.52110 0.24976 0.52065 0.24550 0.51146 0.25350 0.51771 0.25712 0.51461 0.26783 0.51179 0.25583 0.51778 0.25654 0.51434 0.26295 0.52056 0.23647 0.51543 0.25934 0.51094 0.22752 0.51429 0.25358 0.52020 0.24616 0.52062 0.24606 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 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 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 -0.226132 -0.164714 -0.298399 -0.041689 -0.161768 -0.515064 0.359276 -0.358954 0.043537 -0.691138 0.096045 0.322776 -0.369852 -0.317118 -0.323597 -0.340290 0.348143 -0.337666 -0.254311 -0.257683 -0.744258 -0.745525 -0.429256 -0.829305 -0.256050 -0.232965 0.249954 0.238482 0.240134 0.233700 0.223571 0.234611 0.227598 0.246875 0.241308 0.184885 0.213538 0.183821 0.230045 0.277173 0.249883 0.229143 0.233852 0.235035 0.225170 0.217560 0.232376 0.225675 0.222714 0.242975 0.225235 0.261547 0.232130 0.233643 0.233323 0.00000 -9.98753 -9.95364 -9.94277 -9.93988 -9.92645 -9.92561 -9.92442 -9.91918 -9.90893 -9.90798 -9.90442 -9.90383 -9.90341 -9.90268 -9.90211 -9.90062 -9.89665 -9.89554 -9.89472 -9.88928 -9.88810 -0.93891 -0.89511 -0.84703 -0.83827 -0.77273 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0.24236 0.24711 0.24897 0.25521 0.26616 0.27123 0.27325 0.28043 0.28583 0.29191 0.29470 0.29617 0.29972 0.30382 0.30570 0.30699 0.31794 0.32436 0.32530 0.32753 0.33913 0.34146 0.34946 0.35632 0.35915 0.36140 0.36756 0.36915 0.37526 0.37652 0.37863 0.38282 0.38739 0.39009 0.39404 0.39830 0.40440 0.40739 0.41391 0.41644 0.41951 0.42392 0.42428 0.43419 0.43708 0.44176 0.44449 0.45221 0.45590 0.45742 0.46804 0.46868 0.47898 0.48326 0.48819 0.49117 0.51037 0.51744 0.52861 0.53357 0.53607 0.54493 0.56080 0.57551 0.58070 0.59754 0.60651 0.61923 0.62778 0.63226 0.64082 0.64602 0.66047 0.66683 0.68221 0.70449 0.71692 0.72267 0.74137 0.74919 0.76295 0.77870 0.80248 0.82053 0.84495 0.85630 0.86665 0.88328 0.89053 0.90127 0.90778 0.91298 0.91931 0.93488 0.94234 0.94528 0.95489 0.95690 0.97756 0.97861 0.99213 0.99786 0.99968 1.00502 1.01422 1.02963 1.03295 1.05105 1.05635 1.06379 1.07562 1.08583 1.09352 1.10700 1.10932 1.11421 1.11956 1.12465 1.13133 1.14098 1.16129 1.16701 1.17788 1.18971 1.20143 1.20383 1.21116 1.22066 1.23895 1.26597 1.29157 1.30152 1.32030 1.33244 1.34161 1.35199 1.36439 1.38645 1.47436 1.48660 1.49615 1.53453 1.57099 1.61750 1.74246 22.29586 22.36094 22.49616 22.51474 22.53573 22.54437 22.55397 22.56706 22.58478 22.58656 22.61813 22.62658 22.63361 22.63987 22.64872 22.66202 22.67394 22.69151 22.70296 22.71394 22.78803 22.79244 31.53996 31.57180 31.58078 41.59082 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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 1.13251 0.85918 0.97170 0.86347 1.10008 1.23716 1.04071 0.28206 0.40551 0.36270 1.15908 0.83111 0.80430 0.75237 0.93625 0.96871 1.19441 0.06497 0.05193 0.40339 1.15918 0.83097 0.81052 0.77876 0.99689 0.97359 1.11210 0.17348 0.11415 0.34668 1.15938 0.83093 0.82609 0.75864 0.89851 0.95452 1.15985 0.05265 0.10590 0.35539 1.17444 0.81402 0.74090 0.60718 0.75399 0.93850 0.85768 0.04383 0.16438 0.04389 1.17434 0.81414 0.73488 0.64678 0.82943 0.89474 0.90742 0.12263 0.19770 0.12725 1.17437 0.81382 0.76338 0.34457 0.95170 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0.51562 0.25593 0.51603 0.25723 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 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 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 -0.255085 -0.166528 -0.296306 -0.101859 -0.138798 -0.449318 0.338518 -0.376568 0.076515 -0.675887 0.106389 0.304103 -0.360054 -0.320940 -0.328277 -0.335704 0.289404 -0.326317 -0.231281 -0.273066 -0.672163 -0.674223 -0.359589 -0.832599 -0.243559 -0.243468 0.245759 0.218315 0.234420 0.219008 0.233996 0.238867 0.221995 0.240344 0.228639 0.196060 0.198334 0.192841 0.205655 0.272314 0.264389 0.222731 0.230510 0.225609 0.209722 0.208926 0.227485 0.207143 0.211874 0.230742 0.234519 0.255502 0.215774 0.228448 0.226742 0.00000 1.63431277e+00 -1.41140505e+00 5.93141066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1540 -3.5874 1.5076 5.6920 -149.1123 -153.2476 -157.9546 10.2555 -7.6128 6.8721 4.3258 0.1906 -4.5164 10.2555 -7.6128 6.8721 -32.9630 21.2839 2.4101 -1.9074 -33.1405 16.5341 -17.5228 -11.2597 -22.6879 -11.2809 -8542.2665 -4599.8606 -952.9354 353.2550 -182.6501 247.6922 -218.5020 -29.0905 -220.3885 -2257.0631 -1736.0595 -1006.8484 37.8735 -12.7611 35.3098 0 -1093.7476318 8.908E-9 1.09E-5 3.2161411,0.1416865,-3.3578276,7.6247228,-5.6599385,5.1092637 C01 [X(C22H29N3O1)] 1.6343128 -1.4114051 0.5931411 @ 0.000002343 -0.000005211 0.000013953 0.000007693 -0.000003603 -0.000006960 0.000025161 0.000005477 0.000009979 0.000036154 0.000031500 -0.000039197 -0.000005116 0.000002576 0.000008154 -0.000020566 0.000013428 0.000010965 -0.000013049 0.000001630 0.000002083 0.000006749 -0.000015083 0.000021133 0.000014532 -0.000002371 0.000013320 0.000000908 -0.000009596 -0.000006862 -0.000031226 -0.000002310 -0.000018072 -0.000013102 0.000016432 0.000017858 0.000011744 -0.000000903 0.000001566 -0.000025749 -0.000021707 0.000008290 -0.000006936 0.000014416 0.000029394 0.000000214 -0.000000620 0.000006467 -0.000013484 -0.000028013 -0.000009366 0.000017313 0.000003663 -0.000009411 0.000002149 -0.000002260 0.000005586 -0.000001815 0.000004705 0.000006085 0.000001812 -0.000004339 -0.000001476 -0.000003901 -0.000004967 -0.000000935 0.000011258 0.000000452 -0.000003000 0.000015616 0.000046822 -0.000029440 -0.000013029 -0.000012870 -0.000009152 0.000000250 0.000009969 0.000002504 -0.000007997 -0.000002033 -0.000000321 0.000008587 -0.000002869 -0.000002471 0.000000323 -0.000005620 -0.000004237 0.000000575 0.000002138 -0.000015392 -0.000003367 0.000000476 0.000005477 -0.000005098 -0.000004559 -0.000001141 -0.000000526 -0.000004163 0.000002321 0.000000160 -0.000000111 -0.000000081 -0.000000163 -0.000001803 0.000004238 0.000006262 -0.000001388 -0.000004291 0.000002767 0.000001063 0.000003902 -0.000000286 0.000001787 -0.000011520 0.000004220 0.000000938 -0.000001333 -0.000001852 0.000000685 0.000006615 0.000003729 0.000003133 0.000006498 0.000001330 0.000000846 0.000007284 -0.000000477 0.000002352 0.000007082 -0.000005238 -0.000003663 -0.000002022 0.000004665 -0.000004047 -0.000006075 0.000000964 0.000002243 0.000001610 0.000001716 -0.000003070 -0.000003613 -0.000004879 0.000007763 -0.000005313 0.000001832 0.000001419 -0.000007383 -0.000000628 0.000002303 -0.000008295 -0.000001753 -0.000001881 -0.000001244 0.000001567 -0.000019782 -0.000002568 -0.000006791 -0.000008661 0.000014205 -0.000002208 -0.000002678 -0.000000198 -0.000003360 0.000001963 -0.000005205 322.2548999999998 AuxInfo=1/0/N:21,22,24,10,14,15,26,20,25,19,23,16,18,13,8,6,17,5,9,12,7,11,4,2,3,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,26.1/rA:55O1NNNCCC3CC3CC3C3C3CCC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2;s2;s4s6;s7;s5;s1s3s9;s3;s7;s4;s4;s9;s12;s12;s13;s16s19;s14;s15;s17;s17;s18;s23s25;s5;s6;s6;s8;s8;s10;s10;s10;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000063443 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:21,22,24,10,14,15,26,20,25,19,23,16,18,13,8,6,17,5,9,12,7,11,4,2,3,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,26.1/rA:55O1NNNCCC3CC3CC3C3C3CCC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2;s2;s4s6;s7;s5;s1s3s9;s3;s7;s4;s4;s9;s12;s12;s13;s16s19;s14;s15;s17;s17;s18;s23s25;s5;s6;s6;s8;s8;s10;s10;s10;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12925.inp" -scrdir="/scratch/" chk=000063443-Freq.chk nprocshared=8 mem=31GB #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 000063443 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 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 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 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 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 (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| 0.000243 0.000064 0.091649 0.023320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.909654e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2356.2589613005 318 740 318 95 95 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 55 55 55 1.00e+00 60 F C22H29N3O 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 0 322.2548999999998 AuxInfo=1/0/N:21,22,24,10,14,15,26,20,25,19,23,16,18,13,8,6,17,5,9,12,7,11,4,2,3,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,26.1/rA:55O1NNNCCC3CC3CC3C3C3CCC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2;s2;s4s6;s7;s5;s1s3s9;s3;s7;s4;s4;s9;s12;s12;s13;s16s19;s14;s15;s17;s17;s18;s23s25;s5;s6;s6;s8;s8;s10;s10;s10;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2547474 0.1418505 0.1001001 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 19692 LenP2D= 59918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.99D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 302 303 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1093.22261585921 -1093.13807551822 0.084540340983 -1093.47264086794 -0.334565349716 -1093.64756372088 -0.174922852940 -1093.74213979754 -0.094576076659 -1093.74596738146 -0.003827583917 -1093.74739028219 -0.001422900738 -1093.74763535082 -0.000245068623 -1093.74764758588 -0.000012235061 -1093.74764733541 0.000000250466 -1093.74764730006 0.000000035352 -1093.74764825911 -0.000000959052 -1093.74764850132 -0.000000242211 -1093.74764854930 -0.000000047978 -1093.74764855483 -0.000000005533 -1093.74764855511 -0.000000000276 -1093.74764855522 -0.000000000111 -1093.74764855525 -0.000000000027 -1093.74764856 18 1.088066936263e+03 -7.254598958068e+03 2.716525411949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302893017. IVT= 327016 IEndB= 327016 NGot= 4160749568 MDV= 2874087272 LenX= 2874087272 LenY= 2873985707 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 4160748696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302582091. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 5.85D+02 9.81D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.21D+02 3.14D+00. 165 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 5.65D-01 5.32D-02. 165 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 2.06D-04 1.13D-03. 88 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 2.55D-08 1.09D-05. 9 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 2.80D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.34D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 759 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.329 26.425 310.791 -2.107 -7.278 173.070 566.471 21.325 562.552 5.970 -26.509 300.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6274.100S Fri Jun 2 12:36:50 2017 -18.72069 -14.03050 -14.02846 -13.99279 -9.99150 -9.98753 -9.95363 -9.94278 -9.93988 -9.92645 -9.92561 -9.92442 -9.91919 -9.90893 -9.90796 -9.90442 -9.90383 -9.90342 -9.90269 -9.90211 -9.90061 -9.89665 -9.89554 -9.89471 -9.88928 -9.88811 -0.93890 -0.89510 -0.84702 -0.83827 -0.77273 -0.77131 -0.70867 -0.70123 -0.69846 -0.69260 -0.68681 -0.66782 -0.65758 -0.63463 -0.62344 -0.59071 -0.58561 -0.58167 -0.56566 -0.54414 -0.52962 -0.52495 -0.51321 -0.49627 -0.48678 -0.46361 -0.45198 -0.43707 -0.43294 -0.42858 -0.42357 -0.41336 -0.40881 -0.40231 -0.39659 -0.39606 -0.38844 -0.38136 -0.37990 -0.37728 -0.37213 -0.36484 -0.35767 -0.35362 -0.34883 -0.34674 -0.34428 -0.34152 -0.33964 -0.33333 -0.32499 -0.32158 -0.31810 -0.31537 -0.31233 -0.31178 -0.30508 -0.30255 -0.29971 -0.29692 -0.29274 -0.25806 -0.23639 -0.22229 -0.21911 -0.20026 -0.19082 -0.17649 -0.16371 -0.06648 -0.03542 -0.03474 -0.02461 0.01914 0.04288 0.05573 0.06357 0.08155 0.08590 0.08893 0.09377 0.09464 0.09713 0.10286 0.10400 0.11286 0.11609 0.12021 0.12856 0.12966 0.13097 0.13458 0.13693 0.13973 0.14076 0.14408 0.14684 0.15076 0.15300 0.15759 0.16098 0.16257 0.16696 0.16921 0.17416 0.17759 0.18015 0.18296 0.18419 0.18925 0.19025 0.19231 0.20485 0.20835 0.21011 0.21198 0.21682 0.22373 0.22868 0.23224 0.23562 0.24237 0.24712 0.24901 0.25522 0.26617 0.27124 0.27329 0.28043 0.28584 0.29194 0.29478 0.29628 0.29971 0.30385 0.30576 0.30700 0.31798 0.32439 0.32535 0.32756 0.33919 0.34148 0.34947 0.35631 0.35917 0.36141 0.36754 0.36914 0.37526 0.37653 0.37864 0.38282 0.38741 0.39009 0.39403 0.39838 0.40440 0.40749 0.41393 0.41645 0.41949 0.42390 0.42430 0.43422 0.43710 0.44181 0.44453 0.45220 0.45590 0.45741 0.46803 0.46870 0.47898 0.48325 0.48823 0.49123 0.51037 0.51749 0.52862 0.53357 0.53610 0.54492 0.56081 0.57549 0.58074 0.59755 0.60656 0.61924 0.62778 0.63229 0.64084 0.64599 0.66047 0.66690 0.68221 0.70452 0.71694 0.72272 0.74137 0.74920 0.76293 0.77871 0.80256 0.82052 0.84499 0.85630 0.86665 0.88328 0.89052 0.90127 0.90777 0.91297 0.91932 0.93489 0.94231 0.94529 0.95491 0.95690 0.97759 0.97861 0.99213 0.99786 0.99972 1.00502 1.01423 1.02971 1.03295 1.05117 1.05638 1.06379 1.07563 1.08583 1.09352 1.10701 1.10933 1.11422 1.11954 1.12467 1.13136 1.14099 1.16129 1.16710 1.17789 1.18981 1.20142 1.20382 1.21123 1.22066 1.23895 1.26601 1.29157 1.30152 1.32031 1.33245 1.34163 1.35203 1.36444 1.38648 1.47439 1.48661 1.49616 1.53462 1.57103 1.61757 1.74252 22.29586 22.36094 22.49616 22.51474 22.53574 22.54438 22.55396 22.56706 22.58478 22.58656 22.61814 22.62657 22.63362 22.63988 22.64872 22.66203 22.67394 22.69152 22.70295 22.71395 22.78803 22.79245 31.53997 31.57181 31.58079 41.59083 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 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 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 -0.255349 -0.166702 -0.296854 -0.101883 -0.138603 -0.449522 0.338762 -0.376359 0.076136 -0.675870 0.107389 0.304021 -0.359780 -0.320935 -0.328271 -0.335804 0.289304 -0.326348 -0.231253 -0.273156 -0.672249 -0.674196 -0.359541 -0.832634 -0.243518 -0.243469 0.245727 0.218367 0.234439 0.218963 0.233954 0.238871 0.221990 0.240337 0.228631 0.196063 0.198331 0.192823 0.205658 0.272335 0.264372 0.222733 0.230564 0.225636 0.209740 0.208952 0.227473 0.207124 0.211868 0.230742 0.234526 0.255481 0.215793 0.228446 0.226747 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 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 -0.255349 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