Gaussian 09 GINC-KIMIK2020 CBGUSER 000149729 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 408.34739999999965 0 1 AuxInfo=1/0/N:26,23,29,30,31,27,28,19,24,18,25,16,20,21,15,12,22,11,9,14,13,17,10,8,5,4,7,6,2,3,1/E:(3,4)(29,30)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,29.1,30.1/rA:57SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s8;s5s9;s8;s10;s4;s5s11;s12;s9;s6s13;s15s16;s11;s13;s17;s7s21;s12;s14;s20s22;s15;s19;s24s27;s6;s6;s1;s4;s16;s18;s19;s20;s21;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s7;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-923.inp" -scrdir="/scratch/" chk=000149729.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 000149729 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 32 16 16 14 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 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 24 24 25 26 26 26 27 27 28 29 29 29 30 30 30 31 31 31 2 3 7 31 8 13 32 10 14 17 29 30 22 48 9 11 10 16 12 14 19 15 23 17 20 24 18 26 18 33 21 34 27 35 25 36 22 37 25 38 39 40 28 41 42 43 44 45 28 46 47 49 50 51 52 53 54 55 56 57 1.4511 1.4495 1.7222 1.7789 1.4212 1.4011 1.0152 1.347 1.347 1.4129 1.4481 1.4482 1.4276 1.029 1.3986 1.3985 1.4051 1.4058 1.3923 1.4052 1.4057 1.3972 1.5001 1.4009 1.4006 1.3923 1.389 1.4938 1.3916 1.0866 1.395 1.0865 1.3917 1.0869 1.3948 1.087 1.3948 1.0878 1.3949 1.0953 1.0941 1.0952 1.3971 1.0886 1.0869 1.0957 1.0947 1.0947 1.3889 1.0857 1.0861 1.0948 1.0956 1.0955 1.0956 1.0946 1.0958 1.0916 1.0923 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 8 8 13 10 17 17 29 1 1 22 4 4 9 8 8 10 5 5 9 8 8 14 10 10 15 4 4 17 5 5 11 12 12 18 9 9 18 6 6 13 15 15 16 11 11 27 13 13 25 17 17 22 7 7 21 12 12 12 38 38 39 14 14 28 20 20 22 15 15 15 43 43 44 19 19 28 24 24 27 6 6 6 49 49 50 6 6 6 52 52 53 1 1 1 55 55 56 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 7 31 7 31 31 13 32 32 14 29 30 30 22 48 48 9 11 11 10 16 16 9 12 12 14 19 19 15 23 23 17 20 20 11 24 24 18 26 26 18 33 33 13 21 21 16 34 34 27 35 35 25 36 36 22 37 37 21 25 25 38 39 40 39 40 40 28 41 41 22 42 42 43 44 45 44 45 45 28 46 46 27 47 47 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 120.5575 108.4248 106.8616 110.9426 107.8686 100.1717 132.3086 111.8027 114.1288 120.101 120.3367 120.335 119.3251 118.2005 115.0898 113.9042 119.7139 119.7109 120.5752 117.7755 121.776 120.4485 121.888 120.0679 118.0441 117.7703 121.7834 120.4463 121.6634 119.3457 118.9909 121.3453 119.482 119.1727 121.8899 120.0624 118.0477 119.9536 121.1126 118.9338 120.3757 122.0217 117.6022 120.5122 119.0843 120.4035 119.5146 121.2275 119.2579 120.3764 122.0556 117.5674 120.4186 121.3656 118.2157 120.0055 120.1167 119.867 120.0266 119.9797 119.9937 110.5457 113.7093 110.1648 106.072 109.257 106.9022 121.6533 119.7663 118.5804 120.0059 119.3751 120.6189 111.6593 110.6332 110.8575 107.133 106.8551 109.5576 119.5098 120.2426 120.2476 119.9665 119.9289 120.1047 110.777 110.9455 111.1175 108.7065 107.7725 107.3896 112.4303 110.8942 109.9693 108.7316 106.9503 107.6769 109.0434 107.8696 109.3441 109.7153 111.2024 109.5992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 31 31 2 2 2 3 3 3 7 7 7 13 13 32 32 8 8 32 32 14 14 10 10 29 29 30 30 17 17 17 30 30 30 17 17 17 29 29 29 1 1 48 48 4 4 11 11 4 4 9 9 8 8 16 16 8 8 10 10 5 5 9 9 8 8 19 19 8 8 14 14 10 10 23 23 10 10 10 15 15 15 4 4 20 20 4 4 17 17 5 5 11 11 12 12 26 26 12 12 12 18 18 18 9 9 33 33 6 6 13 13 11 11 35 35 13 13 36 36 17 17 37 37 7 7 21 21 14 14 41 41 19 19 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 27 27 27 27 7 7 7 7 7 7 31 31 31 31 31 31 31 31 31 8 8 8 8 13 13 13 13 10 10 14 14 17 17 17 17 29 29 29 29 29 29 30 30 30 30 30 30 22 22 22 22 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 12 12 12 12 14 14 14 14 19 19 19 19 15 15 15 15 23 23 23 23 23 23 17 17 17 17 20 20 20 20 24 24 24 24 18 18 18 18 26 26 26 26 26 26 18 18 18 18 21 21 21 21 27 27 27 27 25 25 25 25 22 22 22 22 25 25 25 25 28 28 28 28 28 28 28 28 22 48 22 48 22 48 55 56 57 55 56 57 55 56 57 9 11 9 11 17 20 17 20 9 12 11 24 13 21 13 21 49 50 51 49 50 51 52 53 54 52 53 54 21 25 21 25 10 16 10 16 14 19 14 19 5 12 5 12 18 33 18 33 15 23 15 23 5 24 5 24 27 35 27 35 18 26 18 26 38 39 40 38 39 40 6 21 6 21 25 36 25 36 28 41 28 41 16 34 16 34 43 44 45 43 44 45 15 34 15 34 22 37 22 37 28 46 28 46 22 42 22 42 7 25 7 25 20 42 20 42 27 47 27 47 24 47 24 47 -169.032 51.614 -34.5028 -173.8569 79.2286 -60.1254 -55.825 63.2696 -177.6057 173.1887 -67.7167 51.408 57.124 176.2186 -64.6567 -89.967 90.0554 106.4035 -73.5741 179.9693 -0.0581 -16.6935 163.2791 -0.0038 -179.9993 0.0029 -179.989 120.028 -59.9995 -60.6198 119.3527 75.9047 -44.9276 -164.3263 -103.4541 135.7137 16.3149 -12.409 109.5596 -131.459 166.9498 -71.0816 47.8998 70.6196 -109.3584 -149.5662 30.4557 -179.9778 0.0157 -0.0004 179.9931 179.977 -0.0223 -0.0004 -179.9997 0.0025 179.9982 -179.9911 0.0045 -179.9982 -0.2292 -0.0048 179.7642 179.9946 -0.0063 -0.0011 179.998 -0.0008 179.9912 179.9986 -0.0095 179.9994 0.2783 0.0 -179.721 -0.0021 179.9845 179.9988 -0.0147 -124.6382 -5.4618 114.5083 55.3609 174.5374 -65.4925 -0.0318 179.9961 179.9955 0.0234 -179.9927 -0.0169 -0.0196 179.9563 179.9991 -0.0022 0.0069 -179.9943 0.0019 -179.9864 -179.985 0.0267 176.5646 -64.2111 57.5411 -3.4487 115.7756 -122.4722 0.0015 179.9901 -179.7775 0.2111 -179.987 -1.1865 -0.0145 178.786 0.0122 -179.9338 179.7455 -0.2005 0.0068 179.9155 -179.9698 -0.0611 -179.9766 0.0015 1.2199 -178.802 179.9804 0.0729 0.0024 -179.9052 0.0052 179.981 -179.9936 -0.0178 -0.0147 -179.9905 179.9313 -0.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 342 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 57 57 57 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= 29403 NPrTT= 148968 LenC2= 23502 LenP2D= 70275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 2.94D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00170 0.00335 0.00415 0.00681 0.00803 0.01000 0.01266 0.01543 0.01594 0.01650 0.01676 0.01865 0.01900 0.01962 0.02004 0.02038 0.02048 0.02072 0.02075 0.02103 0.02115 0.02120 0.02124 0.02134 0.02137 0.02154 0.02155 0.02163 0.02166 0.02173 0.02184 0.02192 0.02202 0.02215 0.02218 0.02286 0.02299 0.02480 0.02535 0.03321 0.04362 0.05374 0.06440 0.06659 0.07118 0.07205 0.07243 0.07249 0.07308 0.07423 0.07589 0.07699 0.07745 0.08525 0.09365 0.11308 0.14333 0.15095 0.15299 0.15794 0.15883 0.15913 0.15962 0.15980 0.15986 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16004 0.16015 0.16023 0.16030 0.16055 0.16074 0.16079 0.16154 0.16357 0.16729 0.16839 0.19444 0.19624 0.20905 0.22001 0.22097 0.22349 0.22494 0.22573 0.22694 0.23831 0.24240 0.24464 0.24578 0.24803 0.24947 0.24963 0.24999 0.25058 0.25144 0.25207 0.26660 0.27015 0.28909 0.32408 0.33161 0.33655 0.34163 0.34163 0.34188 0.34200 0.34211 0.34222 0.34242 0.34248 0.34268 0.34324 0.34340 0.34454 0.34565 0.34653 0.34740 0.34984 0.35167 0.35180 0.35214 0.35220 0.35229 0.35274 0.35331 0.35693 0.38036 0.39081 0.39616 0.40217 0.41250 0.41662 0.42173 0.42368 0.42476 0.42951 0.43233 0.44527 0.44565 0.44921 0.45095 0.45227 0.45566 0.45652 0.45993 0.46364 0.46562 0.46743 0.46951 0.47032 0.47112 0.47532 0.49671 0.50457 0.51192 0.54027 0.54966 0.94847 RFO step: Lambda=-2.08311507D-08. 1 2 3 0.00138053 0.00000183 0.00000000 0.00000114 0.00000005 0.00000005 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 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 3.08390 3.09798 4.14365 3.66575 2.66926 2.64014 1.95406 2.59192 2.58641 2.72416 2.80107 2.81773 2.64510 1.97245 2.70870 2.70802 2.76491 2.71086 2.74814 2.75363 2.71866 2.65596 2.86259 2.72949 2.69245 2.72004 2.71745 2.86798 2.62703 2.06586 2.64620 2.07190 2.63378 2.07119 2.64711 2.06602 2.70552 2.06427 2.70958 2.09332 2.07779 2.09200 2.62979 2.06792 2.07418 2.08442 2.09101 2.09244 2.71407 2.06999 2.07016 2.10326 2.08219 2.08730 2.08367 2.08730 2.10229 2.07629 2.07685 2.07665 2.10667 1.91502 1.86138 1.82110 1.82768 1.92799 2.26655 2.06410 1.92869 2.07144 2.02306 2.00545 1.95933 1.91326 1.75215 1.96193 2.13362 2.06332 2.08435 2.06198 2.15234 2.06775 2.13888 2.05366 2.09029 2.05510 2.15569 2.07222 2.08781 2.08296 2.11237 2.01885 2.17169 2.08868 2.15285 2.05620 2.07404 2.08917 2.11112 2.08276 2.10076 2.09332 2.08909 2.03916 2.15625 2.08596 2.12832 2.06898 2.08588 2.10811 2.09379 2.08090 2.09654 2.08774 2.09748 2.11356 2.11548 2.05411 2.03917 2.17257 2.07144 1.93956 1.91687 1.94289 1.89876 1.86239 1.90193 2.11029 2.04248 2.13041 2.10913 2.08814 2.08590 1.94365 1.94629 1.94525 1.88481 1.88197 1.85810 2.10249 2.09368 2.08691 2.09826 2.09870 2.08612 1.97158 1.91818 1.89926 1.88692 1.88419 1.90247 1.92659 1.91031 1.94930 1.89333 1.89035 1.89279 1.86402 1.83313 1.86068 1.95987 1.97742 1.95712 -3.06918 1.14613 -0.78881 -2.85669 1.16672 -0.90116 -0.86516 1.21928 -2.98420 -3.11695 -1.03251 1.04719 1.21494 -2.98381 -0.90411 -0.95071 2.25751 2.44804 -0.62693 3.10663 -0.13132 -0.27646 2.76877 -0.01162 -3.12432 -0.03682 3.12024 2.59751 -0.47886 -1.35351 1.85330 1.34704 -0.76185 -2.84389 -1.00582 -3.11472 1.08643 0.81540 2.89813 -1.28877 -3.10657 -1.02384 1.07244 1.28180 -1.86225 -3.06859 0.07055 -3.12194 -0.03207 -0.04775 3.04212 3.08082 -0.08085 0.00392 3.12543 0.05389 -3.11719 -3.03854 0.07357 -3.14141 -0.00673 -0.05170 3.08298 3.07111 -0.05980 -0.04242 3.10986 0.04083 -3.11638 -3.08167 0.04431 3.12081 -0.05091 -0.04105 3.07042 -0.01122 -3.13536 3.11951 -0.00464 -2.05682 0.04504 2.15302 1.09561 -3.08572 -0.97774 -0.05331 3.02582 -3.10344 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-0.00009 -0.00146 -0.00129 -0.00144 -0.00144 -0.00126 -0.00142 -0.00008 0.00007 -0.00011 0.00003 -0.00010 -0.00008 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00008 0.00009 -0.00161 -0.00168 -0.00169 -0.00167 -0.00174 -0.00175 -0.00002 -0.00004 0.00002 0.00001 0.00018 0.00007 0.00003 -0.00008 0.00001 0.00000 0.00004 0.00002 0.00002 0.00010 0.00000 0.00008 -0.00032 -0.00006 -0.00021 0.00005 0.00032 0.00023 0.00004 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 3.08389 3.09785 4.14172 3.66576 2.66923 2.64017 1.95403 2.59192 2.58641 2.72411 2.80101 2.81769 2.64528 1.97242 2.70871 2.70805 2.76490 2.71085 2.74813 2.75361 2.71866 2.65597 2.86258 2.72948 2.69241 2.72003 2.71743 2.86797 2.62704 2.06585 2.64626 2.07190 2.63379 2.07119 2.64715 2.06602 2.70546 2.06429 2.70950 2.09330 2.07779 2.09202 2.62979 2.06792 2.07418 2.08442 2.09104 2.09242 2.71406 2.06999 2.07016 2.10326 2.08219 2.08730 2.08366 2.08730 2.10229 2.07628 2.07685 2.07665 2.10684 1.91483 1.86159 1.82133 1.82783 1.92731 2.26661 2.06401 1.92876 2.07144 2.02312 2.00549 1.95932 1.91370 1.75198 1.96205 2.13364 2.06332 2.08433 2.06199 2.15233 2.06775 2.13889 2.05365 2.09029 2.05510 2.15570 2.07221 2.08782 2.08297 2.11234 2.01890 2.17165 2.08867 2.15285 2.05619 2.07404 2.08916 2.11112 2.08277 2.10077 2.09334 2.08906 2.03920 2.15623 2.08594 2.12831 2.06900 2.08587 2.10812 2.09380 2.08087 2.09657 2.08772 2.09746 2.11357 2.11548 2.05410 2.03921 2.17250 2.07147 1.93959 1.91689 1.94286 1.89888 1.86238 1.90181 2.11030 2.04248 2.13040 2.10909 2.08816 2.08593 1.94365 1.94625 1.94529 1.88478 1.88201 1.85809 2.10249 2.09368 2.08691 2.09825 2.09870 2.08612 1.97160 1.91818 1.89926 1.88694 1.88419 1.90243 1.92660 1.91031 1.94931 1.89332 1.89034 1.89279 1.86400 1.83312 1.86064 1.95993 1.97746 1.95710 -3.07195 1.14314 -0.79133 -2.85943 1.16421 -0.90389 -0.86380 1.22069 -2.98285 -3.11601 -1.03152 1.04813 1.21583 -2.98287 -0.90322 -0.95037 2.25782 2.44813 -0.62686 3.10601 -0.13190 -0.27688 2.76840 -0.01161 -3.12431 -0.03681 3.12026 2.59776 -0.47876 -1.35315 1.85351 1.34680 -0.76214 -2.84413 -1.00618 -3.11512 1.08607 0.81535 2.89808 -1.28881 -3.10649 -1.02376 1.07253 1.28219 -1.86214 -3.06810 0.07076 -3.12192 -0.03209 -0.04770 3.04213 3.08082 -0.08089 0.00389 3.12537 0.05385 -3.11722 -3.03853 0.07358 -3.14136 -0.00672 -0.05169 3.08294 3.07110 -0.05978 -0.04243 3.10987 0.04083 -3.11638 -3.08164 0.04433 3.12081 -0.05093 -0.04107 3.07036 -0.01122 -3.13542 3.11948 -0.00472 -2.05828 0.04375 2.15158 1.09417 -3.08698 -0.97916 -0.05339 3.02588 -3.10356 -0.02429 -2.99129 0.09296 0.05039 3.13463 3.11011 -0.02697 -0.01673 3.12937 0.03447 -3.10282 -3.12422 0.02167 -3.09166 -0.98493 1.08900 0.06726 2.17398 -2.03527 -0.00183 3.13542 -3.13648 0.00077 3.07088 -0.06134 -0.00398 -3.13621 0.00944 3.13579 -3.10222 0.02413 -0.04829 3.09854 -3.13222 0.01461 -3.13759 0.00657 -0.00505 3.13911 -3.11906 0.01730 0.01975 -3.12707 -0.01530 -3.14109 3.12155 -0.00423 0.01943 -3.13786 -3.10698 0.01892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.008505 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.918791e-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 R58 R59 R60 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 24 24 25 26 26 26 27 27 28 29 29 29 30 30 30 31 31 31 2 3 7 31 8 13 32 10 14 17 29 30 22 48 9 11 10 16 12 14 19 15 23 17 20 24 18 26 18 33 21 34 27 35 25 36 22 37 25 38 39 40 28 41 42 43 44 45 28 46 47 49 50 51 52 53 54 55 56 57 1.6319 1.6394 2.1927 1.9398 1.4125 1.3971 1.034 1.3716 1.3687 1.4416 1.4823 1.4911 1.3997 1.0438 1.4334 1.433 1.4631 1.4345 1.4543 1.4572 1.4387 1.4055 1.5148 1.4444 1.4248 1.4394 1.438 1.5177 1.3902 1.0932 1.4003 1.0964 1.3937 1.096 1.4008 1.0933 1.4317 1.0924 1.4338 1.1077 1.0995 1.107 1.3916 1.0943 1.0976 1.103 1.1065 1.1073 1.4362 1.0954 1.0955 1.113 1.1018 1.1046 1.1026 1.1046 1.1125 1.0987 1.099 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 8 8 13 10 17 17 29 1 1 22 4 4 9 8 8 10 5 5 9 8 8 14 10 10 15 4 4 17 5 5 11 12 12 18 9 9 18 6 6 13 15 15 16 11 11 27 13 13 25 17 17 22 7 7 21 12 12 12 38 38 39 14 14 28 20 20 22 15 15 15 43 43 44 19 19 28 24 24 27 6 6 6 49 49 50 6 6 6 52 52 53 1 1 1 55 55 56 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 7 31 7 31 31 13 32 32 14 29 30 30 22 48 48 9 11 11 10 16 16 9 12 12 14 19 19 15 23 23 17 20 20 11 24 24 18 26 26 18 33 33 13 21 21 16 34 34 27 35 35 25 36 36 22 37 37 21 25 25 38 39 40 39 40 40 28 41 41 22 42 42 43 44 45 44 45 45 28 46 46 27 47 47 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 120.7032 109.7223 106.6494 104.3412 104.7181 110.4656 129.8637 118.2643 110.5058 118.6848 115.9127 114.9038 112.2613 109.6219 100.3907 112.4104 122.2475 118.2194 119.4243 118.1427 123.3197 118.4733 122.5488 117.6658 119.7648 117.7485 123.5121 118.7297 119.6226 119.3448 121.0297 115.6714 124.4286 119.6723 123.3491 117.8114 118.8337 119.7006 120.9584 119.3335 120.3646 119.9384 119.6958 116.835 123.544 119.5168 121.9436 118.5441 119.5119 120.7861 119.9652 119.2266 120.1228 119.6186 120.1765 121.0982 121.208 117.6916 116.836 124.4792 118.6847 111.1289 109.8286 111.3196 108.7911 106.7072 108.9724 120.911 117.0252 122.0633 120.844 119.6419 119.5135 111.3627 111.5141 111.4547 107.9919 107.829 106.4612 120.464 119.9589 119.5713 120.2214 120.2466 119.5258 112.9631 109.9035 108.8196 108.1128 107.9561 109.0033 110.3854 109.4524 111.6868 108.4797 108.3093 108.4488 106.8005 105.0309 106.6089 112.2922 113.2979 112.1349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 31 31 2 2 2 3 3 3 7 7 7 13 13 32 32 8 8 32 32 14 14 10 10 29 29 30 30 17 17 17 30 30 30 17 17 17 29 29 29 1 1 48 48 4 4 11 11 4 4 9 9 8 8 16 16 8 8 10 10 5 5 9 9 8 8 19 19 8 8 14 14 10 10 23 23 10 10 10 15 15 15 4 4 20 20 4 4 17 17 5 5 11 11 12 12 26 26 12 12 12 18 18 18 9 9 33 33 6 6 13 13 11 11 35 35 13 13 36 36 17 17 37 37 7 7 21 21 14 14 41 41 19 19 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 27 27 27 7 7 7 7 7 7 31 31 31 31 31 31 31 31 31 8 8 8 8 13 13 13 13 10 10 14 14 17 17 17 17 29 29 29 29 29 29 30 30 30 30 30 30 22 22 22 22 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 12 12 12 12 14 14 14 14 19 19 19 19 15 15 15 15 23 23 23 23 23 23 17 17 17 17 20 20 20 20 24 24 24 24 18 18 18 18 26 26 26 26 26 26 18 18 18 18 21 21 21 21 27 27 27 27 25 25 25 25 22 22 22 22 25 25 25 25 28 28 28 28 28 28 28 22 48 22 48 22 48 55 56 57 55 56 57 55 56 57 9 11 9 11 17 20 17 20 9 12 11 24 13 21 13 21 49 50 51 49 50 51 52 53 54 52 53 54 21 25 21 25 10 16 10 16 14 19 14 19 5 12 5 12 18 33 18 33 15 23 15 23 5 24 5 24 27 35 27 35 18 26 18 26 38 39 40 38 39 40 6 21 6 21 25 36 25 36 28 41 28 41 16 34 16 34 43 44 45 43 44 45 15 34 15 34 22 37 22 37 28 46 28 46 22 42 22 42 7 25 7 25 20 42 20 42 27 47 27 47 24 47 24 -175.851 65.6683 -45.1957 -163.6764 66.8481 -51.6326 -49.5699 69.8598 -170.9822 -178.5882 -59.1584 59.9995 69.6107 -170.9595 -51.8016 -54.4715 129.3459 140.2625 -35.9202 177.9968 -7.5241 -15.8403 158.6389 -0.666 -179.0101 -2.1094 178.7766 148.8262 -27.4369 -77.5504 106.1865 77.18 -43.651 -162.9431 -57.6291 -178.4601 62.2478 46.7191 166.0507 -73.8412 -177.9934 -58.6619 61.4463 73.4418 -106.6988 -175.8174 4.042 -178.874 -1.8373 -2.7359 174.3008 176.5182 -4.6323 0.2248 179.0742 3.0879 -178.6016 -174.0953 4.2152 -179.9896 -0.3858 -2.9621 176.6417 175.9618 -3.4262 -2.4303 178.1817 2.3393 -178.5553 -176.5667 2.5387 178.8095 -2.9168 -2.3517 175.9219 -0.6428 -179.6431 178.7346 -0.2657 -117.847 2.5805 123.359 62.7739 -176.7986 -56.0201 -3.0545 173.3667 -177.8143 -1.3931 -171.3826 5.3305 2.8898 179.6029 178.1965 -1.5448 -0.9587 179.3 1.9742 -177.7805 -179.0091 1.2362 -177.0468 -56.3365 62.4916 3.9493 124.6596 -116.5124 -0.1037 179.6486 -179.7085 0.0438 175.9381 -3.5185 -0.23 -179.6866 0.5401 179.6673 -177.7461 1.3811 -2.7682 177.5273 -179.4628 0.8326 -179.7523 0.3799 -0.2772 179.8549 -178.7273 0.9777 1.1297 -179.1654 -0.8755 -179.9707 178.8526 -0.2426 1.1123 -179.786 -178.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 408.34739999999965 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-0.05133 -0.02806 -0.01341 -0.22399 0.03630 -0.04959 0.02854 -0.02409 -0.04051 0.07190 0.07779 0.02259 0.00617 0.01293 -0.02194 0.06119 0.00226 0.00155 0.00067 -0.00122 0.02480 0.01248 0.00033 -0.00059 -0.00071 -0.00195 0.00103 -0.00113 0.00006 0.00017 0.00054 0.00079 0.00003 -0.00129 0.00098 -0.00016 0.00077 -0.00129 -0.00022 -0.00015 -0.00325 -0.00061 -0.00022 0.00006 0.00342 -0.00182 0.01141 0.00007 0.00015 0.00009 -0.00049 -0.00012 -0.00012 0.00000 0.00004 0.00034 0.00001 0.00039 0.00003 0.00017 0.00448 -0.00007 -0.00005 0.00004 0.00003 0.00002 0.00001 -0.00005 0.00006 0.00002 0.00001 -0.00015 0.00003 0.00001 0.00003 0.00018 0.00001 0.00001 0.00116 -0.00147 -0.00058 0.00137 -0.00059 0.00726 0.00063 -0.00213 0.00342 0.00007 -0.00007 0.00176 0.00384 0.00983 -0.02185 0.00187 0.00122 0.00031 0.00000 0.00099 -0.00029 -0.00113 -0.00204 -0.00680 0.00174 -0.00951 0.00054 -0.01011 0.00954 -0.00420 -0.00839 -0.04852 -0.04143 0.00677 -0.01290 -0.00009 -0.01589 0.03100 -0.02084 0.05784 -0.02843 -0.01547 -0.05629 0.07601 -0.01209 0.01180 0.04290 0.00492 -0.02847 0.00356 0.00325 -0.01493 0.06101 0.02988 -0.00269 0.01591 0.00393 -0.00036 0.00650 0.01054 0.00510 -0.00475 -0.00015 0.00044 0.00019 -0.00382 -0.00105 0.00414 -0.00633 -0.00210 0.00089 0.03943 -0.02493 -0.00129 0.17690 -0.00019 -0.00040 0.00338 -0.00891 -0.00267 0.00028 -0.00083 0.00472 0.00561 0.00151 -0.00632 -0.01326 0.00771 0.02885 0.00555 0.09885 0.00022 0.03830 0.16733 0.29214 -0.44424 0.51333 -0.42697 0.01985 -0.48720 -0.08754 0.02811 -0.05366 0.05548 -0.05290 -0.81665 0.04577 0.70083 -0.08255 -0.18032 -0.38108 -0.08095 -0.01428 0.02441 0.01361 0.14028 -1.12929 -0.79378 0.42661 -0.49747 0.30334 -0.46981 0.07423 -0.01618 -0.16133 0.10779 -0.02022 0.23749 0.06754 0.03254 -0.16587 0.23210 -0.05795 0.08332 -0.45700 0.10741 0.50061 -0.20199 0.20089 0.20348 -0.00593 -0.33821 0.00366 -0.04081 -0.13579 0.16544 -0.03117 -0.09966 0.03186 0.03941 0.01735 0.05473 0.02361 -0.02858 -0.00605 -0.01595 -0.01537 0.00912 0.11180 0.11914 0.01834 0.07223 0.01354 -0.15433 -0.09933 -0.13420 0.00323 0.12862 0.00086 0.04926 0.02336 -0.02305 0.01723 -0.05341 -0.00092 0.07139 -0.02076 0.07941 0.04110 0.03300 0.00137 0.04787 0.03601 0.00706 0.06313 0.06588 0.03663 -0.01753 -0.07676 0.03225 0.17527 0.06497 -0.11865 0.05997 -0.06292 0.23082 -0.06650 -0.12992 -0.17467 0.03767 -0.13813 0.04248 0.02250 -0.13092 0.04798 0.26649 -0.04362 0.29154 0.13339 -0.09132 0.04721 0.03977 0.07302 -0.02181 0.01385 -0.03019 0.24792 -0.01243 0.01146 0.33307 0.14278 0.11525 0.09642 0.17584 -0.20081 -0.01139 0.13908 0.36699 -0.10146 0.22166 0.11190 0.33062 -0.50730 0.45179 -0.05636 -0.04536 -0.15947 -0.04272 0.48573 0.22832 -0.28359 -0.21049 0.06579 -0.23733 0.19899 0.05906 -0.04866 -0.12681 0.59432 0.70660 -0.14615 -0.85929 0.01029 -0.24771 -0.06363 -0.05440 -0.15411 0.39346 -0.09523 0.08485 -0.31680 -0.31329 0.20378 0.12953 0.00183 -0.45972 -0.80639 0.48060 -1.09119 0.03408 -0.13503 -1.09661 0.56605 -0.13722 0.07442 0.11774 -0.03576 -0.69053 -0.27304 0.57252 0.07752 0.22164 -0.63546 -0.17483 -0.03481 -0.30563 -0.06793 -0.22349 -0.13955 0.30869 -0.05116 -0.11444 0.05146 -0.18886 0.01814 0.53177 -0.17251 0.10548 -0.06347 0.06688 -0.01833 -0.02452 0.03852 0.06984 -0.13055 -0.01156 0.16086 -0.08595 -0.01062 -0.01334 -0.00182 0.00453 -0.16046 -0.09881 -0.00131 0.00522 -0.00652 -0.00597 -0.00047 0.02279 0.00213 -0.00038 -0.00164 -0.00160 -0.01372 0.00116 -0.00026 0.00043 -0.00060 -0.00448 0.00228 0.00083 0.02373 0.00469 0.00121 0.00085 0.00258 -0.01617 -0.01607 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 4.6571 0.5390 -0.4868 4.7134 -240.0995 -174.3934 -171.5763 -17.5836 5.3774 -3.0915 -44.7431 20.9630 23.7801 -17.5836 5.3774 -3.0915 630.8886 51.9231 24.5360 92.7921 41.5134 -23.0285 -12.1488 -4.0444 3.4731 31.1030 -20342.1915 -3725.0471 -2286.1989 -688.5906 -344.2134 88.1907 -10.4199 -69.4553 19.2086 -3334.8281 -3046.3967 -1129.3664 -188.6038 -71.1349 1.2909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.34739999999965 AuxInfo=1/0/N:26,23,29,30,27,28,19,24,18,25,16,20,21,15,12,22,11,9,14,13,17,10,8,7,5,4,6;31,2,3,1/E:(3,4);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2;2.1,3.1,4.3/rA:57S3O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s8;s5s9;s8;s10;s4;s5s11;s12;s9;s6s13;s15s16;s11;s13;s17;s7s21;s12;s14;s20s22;s15;s19;s24s27;s6;s6;s1;s4;s16;s18;s19;s20;s21;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s7;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2024165 0.0693613 0.0613557 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= 351 352 352 352 352 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 29403 NPrTT= 148968 LenC2= 23341 LenP2D= 69365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 3.11D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 346 348 349 349 349 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1694.81789439772 -1695.09710650815 -0.279212110427 -1695.35788164169 -0.260775133536 -1693.98144523252 1.376436409168 -1695.49639943721 -1.514954204694 -1695.60941642002 -0.113016982810 -1695.61865936506 -0.009242945032 -1695.62053309430 -0.001873729247 -1695.62082644040 -0.000293346095 -1695.62086624849 -0.000039808094 -1695.62087166081 -0.000005412317 -1695.62090510204 -0.000033441233 -1695.62093177017 -0.000026668127 -1695.62092685440 0.000004915772 -1695.62093215434 -0.000005299948 -1695.62093237286 -0.000000218511 -1695.62093238128 -0.000000008420 -1695.62093238174 -0.000000000463 -1695.62093238173 0.000000000012 -1695.62093238164 0.000000000084 -1695.62093238 20 1.691394874072e+03 -1.031652051279e+04 3.754453517806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433804 IEndB= 433804 NGot= 939524096 MDV= 939244203 LenX= 939244203 LenY= 939106862 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. 1.83223182e+00 2.12047286e-01 -1.91521772e-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 16 8 8 7 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 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 0.087816318 0.003565952 -0.083151717 -0.147805129 -0.081100240 -0.055238476 0.011368301 0.071913960 0.162546836 -0.005193597 0.001378240 0.025870162 0.025810363 0.010576097 -0.012470763 0.013354925 0.003518535 -0.005941771 0.034144869 -0.032464253 0.000385285 -0.023497436 -0.009132960 -0.006871960 -0.028419949 -0.004615024 0.009942560 0.001287915 0.013709832 -0.000926897 -0.023576563 -0.008961105 0.012447039 0.035740796 -0.015885411 -0.015104452 0.032559167 0.005557915 -0.018715037 0.014497752 -0.009746537 -0.003934942 0.020618138 0.003801568 -0.008832670 -0.003779516 -0.027793713 0.003339933 -0.012747443 -0.004253027 0.023153409 -0.032462822 0.003542172 0.013611751 -0.015749247 0.023007913 0.005759845 0.001711770 -0.003629191 -0.014486199 -0.006417779 0.000185646 0.000596052 -0.014500831 -0.004674030 -0.003102006 0.004316402 0.004953747 -0.004470845 0.011873510 0.041446624 -0.007842859 0.008277094 0.003139966 -0.008219758 0.001865853 -0.006468640 0.000748525 -0.026205699 -0.009116843 0.011917889 0.030527827 0.001776440 -0.013178906 -0.005613810 -0.001523680 0.000173847 -0.000561065 -0.001590768 0.005137216 0.008121476 0.034846205 -0.027713815 -0.006189574 0.000197282 0.008999790 -0.006186887 0.004891364 0.002135390 0.000362566 -0.006120156 0.000340416 -0.003751107 -0.006425187 0.000724776 0.006152729 0.001987681 -0.000112851 -0.001865538 -0.001266304 0.002296560 0.004734061 -0.006759116 -0.004485408 -0.005507696 0.004763824 0.003250526 0.007930387 -0.004287472 0.001718126 0.004697949 -0.003145355 -0.001626454 -0.001232164 0.000386557 -0.007056041 -0.002910702 -0.004340231 0.001347223 0.006082353 0.000012581 -0.006565472 0.008587844 0.001030194 -0.000957192 -0.004816696 0.004144023 0.001726516 0.002600600 0.005676259 -0.001434100 -0.008225153 -0.000563426 0.002474950 -0.011773252 0.001031722 0.003769938 -0.002201616 0.006634649 -0.002454706 0.003677957 -0.001271677 0.005231026 0.000839062 -0.000684910 -0.004906743 0.012221386 0.000011958 0.007858665 -0.002797882 -0.005734892 0.007013383 0.000404922 -0.002007047 -0.004546980 -0.003680518 0.004702247 -0.000939643 0.005485381 0.001170043 0.000771030 0.162546836 0.024255579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1695.73459603128 -1695.73478051273 -0.000184481447 -1695.73428680684 0.000493705885 -1695.73476972522 -0.000482918374 -1695.73481837464 -0.000048649420 -1695.73532035320 -0.000501978562 -1695.73532135581 -0.000001002605 -1695.73527093875 0.000050417056 -1695.73533602886 -0.000065090107 -1695.73533946909 -0.000003440235 -1695.73533965945 -0.000000190355 -1695.73533966643 -0.000000006980 -1695.73533966836 -0.000000001928 -1695.73533966869 -0.000000000337 -1695.73533966858 0.000000000113 -1695.73533966871 -0.000000000129 -1695.73533967 16 1.688201953332e+03 -1.016266447529e+04 3.679861804100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433804 IEndB= 433804 NGot= 939524096 MDV= 939244203 LenX= 939244203 LenY= 939106862 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.256910 -18.755101 -18.754615 -14.050342 -14.030115 -14.026589 -13.994062 -9.973686 -9.973009 -9.955041 -9.952286 -9.948851 -9.948287 -9.941449 -9.933550 -9.932562 -9.931334 -9.927497 -9.925182 -9.924424 -9.922073 -9.921370 -9.919686 -9.918446 -9.918103 -9.915616 -9.914102 -9.913214 -9.911956 -9.898574 -9.882417 -7.849513 -5.870019 -5.867878 -5.865186 -0.946417 -0.904723 -0.871436 -0.862295 -0.860546 -0.839348 -0.788861 -0.777786 -0.765368 -0.737325 -0.707630 -0.697291 -0.696903 -0.696013 -0.675599 -0.660596 -0.655016 -0.647938 -0.615507 -0.609832 -0.598084 -0.576812 -0.572767 -0.568336 -0.545392 -0.535748 -0.525380 -0.512134 -0.501416 -0.482243 -0.476754 -0.466805 -0.441973 -0.434626 -0.433330 -0.429752 -0.427138 -0.419526 -0.415135 -0.414117 -0.411624 -0.408005 -0.404590 -0.401703 -0.394818 -0.391082 -0.387513 -0.381373 -0.377569 -0.372323 -0.369669 -0.366806 -0.363924 -0.356345 -0.354074 -0.351490 -0.349048 -0.346435 -0.339775 -0.330601 -0.329246 -0.326604 -0.321016 -0.315517 -0.308514 -0.303860 -0.291581 -0.275537 -0.254670 -0.246639 -0.239759 -0.233264 -0.230353 -0.230208 -0.228551 -0.225665 -0.206819 -0.200129 -0.194032 -0.174983 -0.130199 -0.105753 -0.055493 -0.051221 -0.039981 -0.033888 -0.023764 -0.012323 -0.010307 0.007931 0.028018 0.044609 0.056690 0.076496 0.079370 0.081664 0.083420 0.086353 0.090100 0.096562 0.098868 0.100703 0.111723 0.116295 0.121036 0.125942 0.129630 0.131379 0.135093 0.137009 0.138730 0.142937 0.144895 0.146577 0.148363 0.149983 0.152867 0.160957 0.164608 0.170142 0.171340 0.175416 0.178798 0.187969 0.189474 0.191168 0.197836 0.201288 0.205493 0.207760 0.213802 0.218739 0.220720 0.229956 0.231477 0.237415 0.239389 0.242236 0.243699 0.245397 0.249737 0.251738 0.257047 0.262681 0.266864 0.272151 0.277403 0.279049 0.284354 0.286968 0.287608 0.298561 0.301577 0.309557 0.310373 0.317831 0.322225 0.326028 0.329235 0.331546 0.337801 0.342171 0.347337 0.352092 0.353493 0.357062 0.359882 0.365354 0.365728 0.369244 0.375867 0.379540 0.382593 0.384787 0.388931 0.393324 0.397254 0.401776 0.404901 0.407206 0.414277 0.419345 0.422504 0.423712 0.428165 0.430613 0.436009 0.441636 0.448541 0.450751 0.461773 0.473467 0.477906 0.481396 0.490265 0.496735 0.501465 0.510102 0.513315 0.524581 0.530061 0.537905 0.539327 0.540607 0.560346 0.569700 0.581564 0.587653 0.592606 0.597623 0.602763 0.611227 0.618846 0.629585 0.631898 0.638404 0.642936 0.646656 0.653858 0.669418 0.674045 0.684317 0.689423 0.698759 0.703465 0.718350 0.720841 0.726738 0.729822 0.736902 0.753318 0.766041 0.780118 0.798973 0.799415 0.801878 0.817690 0.830109 0.834102 0.841407 0.847918 0.857439 0.870276 0.888335 0.897923 0.901128 0.929652 0.935701 0.937348 0.940333 0.948106 0.966347 0.969011 0.974069 0.978339 0.991977 1.006104 1.011448 1.015097 1.022255 1.032146 1.038106 1.051280 1.059031 1.071190 1.073979 1.082944 1.090604 1.104375 1.110311 1.120610 1.126134 1.133794 1.140566 1.144773 1.154985 1.172017 1.189679 1.200338 1.208089 1.218541 1.226973 1.229110 1.249564 1.262367 1.272216 1.293436 1.303422 1.343335 1.350749 1.371148 1.385254 1.455542 1.466963 1.480458 1.500561 1.516593 1.539310 1.570975 1.606997 5.085215 5.093809 5.130697 7.277538 22.272733 22.326818 22.447755 22.508510 22.514669 22.536534 22.559646 22.564243 22.568409 22.579708 22.590519 22.609057 22.624363 22.648549 22.659241 22.670163 22.676186 22.694186 22.710518 22.733993 22.754126 22.776827 22.787138 22.818151 31.501054 31.548766 31.575251 31.583937 41.417890 41.443539 191.494402 121.097826 29.119518 29.119605 22.044110 22.048838 22.047931 22.044961 15.954412 15.955039 15.954415 15.955356 15.953238 15.953195 15.954760 15.957398 15.952316 15.952599 15.954555 15.957459 15.954015 15.954995 15.954254 15.955706 15.955684 15.954149 15.952788 15.953947 15.953681 15.953936 15.955694 15.955405 18.404669 17.466413 17.472769 17.476978 2.616623 1.796609 1.767541 2.818039 1.915295 1.842174 1.493582 1.664393 1.594067 1.623682 1.569200 1.692930 1.624529 1.703037 1.657363 1.678897 1.514377 1.517902 1.450410 1.534938 1.663642 2.126285 1.739287 1.839463 1.534772 1.567691 1.506046 1.351749 1.457133 1.353838 1.328655 1.444736 1.357763 1.344212 1.341126 1.476091 1.289274 1.334751 1.362848 1.275687 1.547327 1.369649 1.495333 1.222578 1.098577 1.134266 1.402478 1.287860 1.322952 1.569392 1.573537 1.544328 1.509858 1.145089 1.193927 1.115185 1.304844 1.188159 1.193238 1.341209 1.354563 1.089009 1.373934 1.375668 1.441987 1.521519 1.262525 1.211063 1.339742 1.901504 1.491730 1.296406 2.218484 1.972255 1.487638 2.324903 1.914559 1.689772 1.446963 1.803713 2.461934 1.566473 1.491440 1.525705 1.570140 2.666022 1.998663 2.530877 1.721256 1.632304 2.714275 1.401695 1.249442 1.474336 1.375969 1.218959 1.467750 1.473041 1.412353 1.177912 1.228202 1.249629 1.350648 1.172830 1.355022 1.249620 1.323141 1.452394 1.303683 1.242663 1.277403 1.158885 1.181090 1.132842 1.122642 1.322471 1.353812 1.581474 1.493575 1.291078 1.213478 1.322816 1.509735 1.273275 1.200231 1.204241 1.514491 1.538915 1.199612 1.152760 1.342746 1.841103 1.671383 1.689915 1.313299 1.324518 1.247825 1.442495 1.350236 1.457860 1.517505 1.649267 1.447070 1.441174 1.566895 1.565202 1.594510 1.691083 1.756443 1.553106 1.361628 1.755711 1.630924 1.845450 1.451055 1.900399 1.709828 1.552972 1.839548 1.757999 1.591007 1.867750 1.732803 1.792751 1.765295 1.749423 1.722366 1.989607 1.729721 1.644982 1.922570 2.267865 1.808760 2.099832 1.776245 2.074086 2.068730 2.248276 1.863403 2.118034 2.000777 2.154020 2.123657 1.883105 1.870559 1.891602 1.970237 1.987680 2.486419 2.488321 1.655089 2.077927 2.140155 2.312780 1.995958 2.088693 2.008292 2.260179 1.715448 2.099310 2.479677 2.568690 2.399411 2.063378 2.223458 2.428604 2.089041 2.301846 2.448464 2.249440 2.226710 2.635223 2.750073 2.553882 2.514770 2.489162 2.811132 2.578538 2.292061 2.596169 2.507671 2.511774 2.668755 2.458257 2.557862 2.210332 2.354390 2.256742 2.417113 2.342559 2.390371 2.404458 2.577320 2.398583 2.369034 2.389247 2.300193 2.606002 2.586966 2.480838 2.690457 2.454558 3.105727 2.887626 2.697991 2.811931 2.976767 2.853464 2.895138 2.867236 2.923603 2.795275 2.706649 2.963735 2.881143 2.844857 2.878888 2.656245 2.750929 2.775175 2.875806 2.683094 2.793379 2.677193 2.648841 2.783945 2.761572 2.763357 2.696178 2.938640 2.770800 2.681114 2.770087 2.745445 2.867929 2.575449 2.882168 2.877050 3.019272 2.779449 2.695919 2.831615 2.767286 2.833463 3.008714 2.807790 2.813507 2.873575 3.007993 4.101047 2.677881 3.393777 3.480007 3.138046 3.136625 3.828379 3.954409 4.189642 4.316571 4.316279 13.864895 13.867634 13.834247 29.661562 57.411592 57.410104 57.408640 57.395677 57.412730 57.392994 57.401688 57.402166 57.407700 57.401491 57.404355 57.412281 57.397350 57.403290 57.398959 57.397922 57.399911 57.402076 57.401047 57.399986 57.392025 57.384775 57.389376 57.384284 80.067267 80.070448 80.068181 80.067634 105.857339 105.855044 495.203566 1.688201953332D+03 PT43199.600S 2017-07-28T09:59:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74092 1.22757 0.97475 1.00716 1.15805 0.37805 1.79937 1.79921 1.80043 0.20840 0.20845 0.20792 0.73773 0.74127 0.75303 0.36496 0.40249 0.30581 1.13255 0.85904 0.95881 1.01762 1.01451 1.18858 1.20183 0.30496 0.43282 0.45223 1.13255 0.85903 0.96025 1.01664 1.22560 1.16166 1.01793 0.45656 0.43215 0.29286 1.15896 0.83122 0.79891 0.78016 0.95664 1.21813 0.98568 0.09562 0.47330 0.19575 1.15962 0.83034 0.87777 0.74480 1.11303 0.95197 0.90039 0.26967 -0.13353 0.27782 1.15894 0.83137 0.78845 0.72361 1.11691 1.09597 0.92234 0.29075 0.27482 0.05401 1.15926 0.83093 0.81392 0.86686 0.95795 1.08338 1.04906 0.18807 0.39893 0.37101 1.17430 0.81367 0.75700 0.35820 0.83713 0.95744 0.80067 0.04132 -0.05999 0.18605 1.17423 0.81362 0.75834 0.38996 0.91461 0.94343 0.81323 -0.10640 -0.11434 0.14299 1.17423 0.81359 0.76730 0.32747 0.92819 0.90293 0.81885 0.16062 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0.51659 0.25011 0.51609 0.26094 0.51477 0.24295 0.52271 0.27072 0.51772 0.24741 0.50487 0.24435 0.50419 0.20441 0.50304 0.21878 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 S O O N 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 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 1.184446 -0.562939 -0.555251 -0.494364 0.008120 -0.257163 -0.719366 0.134204 0.270344 -0.248974 0.235773 0.232576 0.310365 -0.059346 0.392255 -0.401885 0.345379 -0.504691 -0.389067 -0.359409 -0.479696 0.485787 -0.833387 -0.338804 -0.447230 -0.823648 -0.273576 -0.237624 -0.647713 -0.672883 -0.807748 0.303090 0.254800 0.246076 0.261110 0.254623 0.276118 0.216332 0.292521 0.223971 0.265003 0.229142 0.232734 0.234783 0.231726 0.237932 0.238959 0.320774 0.235485 0.233294 0.222966 0.242278 0.206564 0.234864 0.250784 0.291401 0.278184 0.00000 -14.02659 -13.99406 -9.97369 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74115 1.22721 0.97927 1.00480 1.16561 0.59744 1.79701 1.79712 1.79500 0.20948 0.21001 0.20968 0.69357 0.69045 0.67154 0.40766 0.48407 0.36468 1.13288 0.85891 0.98068 1.01996 0.89598 1.15073 1.20363 0.32849 0.47007 0.50404 1.13286 0.85894 0.97758 1.01942 1.19865 1.07484 0.98265 0.50048 0.44214 0.37158 1.15905 0.83111 0.81003 0.78965 0.97850 1.10087 1.05346 0.12649 0.35520 0.28163 1.15973 0.83026 0.88137 0.77608 1.10759 0.93171 0.89034 0.28636 -0.07610 0.26439 1.15929 0.83096 0.81473 0.79838 1.02376 1.09889 0.91070 0.20569 0.33146 0.08036 1.16001 0.83012 0.88910 0.90634 0.97154 0.85904 1.01426 0.24429 0.33796 0.22761 1.17433 0.81380 0.75560 0.36263 0.82468 0.94348 0.80904 0.02694 -0.10818 0.16726 1.17430 0.81377 0.74831 0.45042 0.88425 0.91695 0.82231 -0.10457 -0.11064 0.15218 1.17437 0.81369 0.76052 0.44375 0.89159 0.88117 0.80234 0.17674 0.10836 0.19591 1.17430 0.81376 0.74808 0.48513 0.90364 0.90803 0.81163 -0.14880 -0.11881 0.19199 1.17440 0.81377 0.75260 0.44607 0.87662 0.91305 0.78339 -0.01309 -0.14260 0.16976 1.17438 0.81389 0.76315 0.36426 0.84723 0.80905 0.91475 -0.01883 0.13850 -0.07681 1.17437 0.81377 0.76499 0.40386 0.87932 0.91127 0.79144 0.14992 -0.01207 0.20630 1.17440 0.81388 0.75366 0.44145 0.87881 0.91300 0.78452 -0.05399 -0.20436 0.14544 1.17433 0.81396 0.74934 0.55583 0.92142 0.90635 0.80074 0.17515 0.04071 0.24098 1.17433 0.81387 0.75266 0.38473 0.92642 0.83038 0.82755 0.00408 0.17405 -0.10968 1.17440 0.81397 0.75143 0.56534 0.88601 0.94017 0.78316 0.11750 0.21866 0.22757 1.17436 0.81401 0.74907 0.55590 0.92198 0.91226 0.78459 0.17532 0.04539 0.24813 1.17432 0.81403 0.74971 0.52112 0.93546 0.81046 0.88909 0.10211 0.22669 0.06168 1.17436 0.81389 0.75441 0.56252 0.93788 0.77661 0.90538 0.15061 0.19275 0.09018 1.17436 0.81401 0.76103 0.36701 0.84848 0.82503 0.90831 -0.03740 0.16582 -0.04037 1.17416 0.81429 0.72100 0.72835 0.87204 0.96218 0.90611 0.17000 0.26380 0.20527 1.17440 0.81398 0.75606 0.54839 0.92697 0.90537 0.77520 0.16984 0.04205 0.21084 1.17439 0.81401 0.74960 0.56731 0.90310 0.78782 0.91739 0.05460 0.24389 0.16894 1.17419 0.81428 0.72232 0.73564 0.91706 0.89766 0.91834 0.21664 0.19729 0.22126 1.17441 0.81411 0.75358 0.54820 0.89925 0.93037 0.77369 0.05105 0.09464 0.22665 1.17442 0.81413 0.75541 0.54881 0.89255 0.93954 0.77088 0.00426 0.12551 0.20850 1.17428 0.81433 0.73346 0.71068 0.82422 0.92166 0.93273 0.11734 0.19655 0.21661 1.17429 0.81429 0.73173 0.71193 0.91001 0.88894 0.87417 0.19150 0.18031 0.16519 1.17433 0.81428 0.73448 0.79836 0.95208 0.88337 0.84027 0.21456 0.20358 0.16203 0.47962 0.17492 0.51642 0.21845 0.51665 0.24809 0.51606 0.25322 0.51300 0.21522 0.50862 0.20654 0.50731 0.27219 0.50446 0.20528 0.50793 0.27471 0.51247 0.22316 0.51363 0.25639 0.51232 0.25817 0.50751 0.26278 0.50689 0.26004 0.51560 0.25375 0.51524 0.25153 0.49983 0.25077 0.51013 0.28085 0.50903 0.22305 0.51234 0.26167 0.51248 0.23654 0.51278 0.25765 0.50958 0.26739 0.50300 0.23619 0.50091 0.20348 0.50251 0.22802 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 S O O N 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 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 0.954259 -0.545369 -0.559132 -0.485998 -0.051723 -0.254210 -0.440264 0.230432 0.252722 -0.248421 0.231060 0.226027 0.270427 -0.083179 0.353179 -0.378815 0.221611 -0.478213 -0.381012 -0.284660 -0.358587 0.213721 -0.817190 -0.323098 -0.381039 -0.814688 -0.265928 -0.233993 -0.641857 -0.642352 -0.777330 0.345459 0.265138 0.235259 0.230721 0.271777 0.284836 0.220500 0.290258 0.217353 0.264377 0.229980 0.229509 0.229712 0.233066 0.230643 0.233231 0.249398 0.209026 0.267918 0.225986 0.250973 0.229570 0.223037 0.260810 0.295610 0.269473 0.00000 2.28072744e+00 2.30775858e-01 -1.14951037e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7970 0.5866 -0.2922 5.8340 -254.6056 -177.1403 -169.0688 -18.2986 0.3221 3.7594 -54.3341 23.1313 31.2028 -18.2986 0.3221 3.7594 721.8710 82.5922 13.5617 109.8912 80.8359 -20.4869 -32.2726 -2.9143 4.7060 33.1870 -21287.0979 -4066.6189 -2524.9792 -1378.8285 -426.6872 -393.6688 -368.6729 -13.7106 -475.8988 -3475.0010 -3047.6033 -1210.4105 -289.3219 -18.3023 -189.3566 0 -1695.7353397 6.431E-9 7.137E-6 -40.3960487,17.1975364,23.1985123,-13.6045828,0.23945,2.7950455 C01 [X(C24H26N4O2S1)] 2.2807274 0.2307759 -0.114951 @ 0.000015555 -0.000003119 -0.000004926 -0.000028153 -0.000012570 -0.000009400 0.000004893 0.000010980 0.000029184 -0.000010482 -0.000006840 -0.000016060 -0.000003703 -0.000001439 0.000000203 -0.000001855 -0.000006552 0.000008521 0.000005712 -0.000017879 0.000009711 0.000006343 -0.000006986 0.000004628 -0.000006042 -0.000002298 0.000000416 0.000009169 -0.000002780 0.000004407 0.000002313 0.000004648 -0.000000365 0.000000476 0.000006815 0.000012258 0.000006216 0.000006498 0.000014273 0.000000143 0.000004426 -0.000001198 -0.000007555 -0.000008366 -0.000000975 -0.000000924 0.000008094 0.000001589 -0.000002428 0.000004387 0.000008565 0.000005269 -0.000000634 -0.000005882 -0.000000337 -0.000001026 -0.000003303 -0.000009341 -0.000006110 -0.000003717 0.000016806 0.000004854 0.000001852 -0.000003205 0.000010776 -0.000015333 -0.000008276 0.000001163 -0.000011418 -0.000001069 -0.000006631 -0.000004690 0.000008425 -0.000000208 0.000007074 0.000000712 -0.000002094 0.000013549 0.000004921 0.000003315 -0.000005292 -0.000004922 0.000001181 -0.000002460 0.000007465 0.000001697 -0.000004741 -0.000009199 0.000013599 -0.000007748 0.000019545 -0.000016266 -0.000020777 0.000001162 0.000003930 -0.000001986 0.000000600 -0.000001463 0.000003000 -0.000000653 0.000000022 0.000005142 0.000001066 0.000003966 -0.000005054 -0.000001350 0.000000481 0.000000435 -0.000005722 0.000001673 0.000001527 0.000002709 -0.000010717 0.000006834 0.000001588 -0.000003569 0.000002087 0.000003606 0.000003203 0.000008591 -0.000000300 0.000001022 -0.000003001 -0.000001296 -0.000002751 0.000001787 0.000002208 -0.000001756 0.000008630 -0.000003766 -0.000005377 0.000000277 0.000000929 0.000002873 -0.000001094 -0.000000148 0.000000982 -0.000005896 0.000000212 -0.000000020 -0.000006060 -0.000009455 0.000011673 -0.000013791 -0.000000187 0.000002619 -0.000000167 0.000001765 0.000005781 -0.000002750 -0.000001566 0.000004163 -0.000003140 -0.000000580 0.000002257 0.000001316 -0.000000559 0.000004595 -0.000000087 0.000000820 0.000002703 0.000001633 -0.000001380 -0.000002125 0.000001832 -0.000002949 -0.000001782 -0.000003020 -0.000003225 -0.000003017 0.000005010 408.34739999999965 AuxInfo=1/0/N:26,23,29,30,27,28,19,24,18,25,16,20,21,15,12,22,11,9,14,13,17,10,8,7,5,4,6;31,2,3,1/E:(3,4);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2;2.1,3.1,4.3/rA:57S3O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s8;s5s9;s8;s10;s4;s5s11;s12;s9;s6s13;s15s16;s11;s13;s17;s7s21;s12;s14;s20s22;s15;s19;s24s27;s6;s6;s1;s4;s16;s18;s19;s20;s21;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s7;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000149729 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H26N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.34739999999965 0 1 AuxInfo=1/0/N:26,23,29,30,27,28,19,24,18,25,16,20,21,15,12,22,11,9,14,13,17,10,8,7,5,4,6;31,2,3,1/E:(3,4);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2;2.1,3.1,4.3/rA:57S3O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s8;s5s9;s8;s10;s4;s5s11;s12;s9;s6s13;s15s16;s11;s13;s17;s7s21;s12;s14;s20s22;s15;s19;s24s27;s6;s6;s1;s4;s16;s18;s19;s20;s21;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s7;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11915.inp" -scrdir="/scratch/" chk=000149729-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149729 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 32 16 16 14 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 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000053 0.106610 0.022783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.909885e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3098.8654399484 370 860 370 115 115 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 57 57 57 1.00e+00 60 F C24H26N4O2S 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 0 408.34739999999965 AuxInfo=1/0/N:26,23,29,30,27,28,19,24,18,25,16,20,21,15,12,22,11,9,14,13,17,10,8,7,5,4,6;31,2,3,1/E:(3,4);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2;2.1,3.1,4.3/rA:57S3O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s8;s5s9;s8;s10;s4;s5s11;s12;s9;s6s13;s15s16;s11;s13;s17;s7s21;s12;s14;s20s22;s15;s19;s24s27;s6;s6;s1;s4;s16;s18;s19;s20;s21;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s7;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2024165 0.0693613 0.0613557 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= 29403 NPrTT= 148968 LenC2= 23341 LenP2D= 69365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 3.11D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 349 349 349 350 351 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1694.90916627903 -1695.14933778895 -0.240171509920 -1694.90015134839 0.249186440560 -1691.64656009305 3.253591255340 -1691.64681592601 -0.000255832960 -1689.96839367062 1.678422255395 -1674.53767774534 15.430715925275 -1682.99379129275 -8.456113547411 -1693.71777690933 -10.723985616578 -1691.87573023402 1.842046675308 -1694.82918934786 -2.953459113837 -1695.13739229464 -0.308202946781 -1695.44479228003 -0.307399985392 -1695.62275179858 -0.177959518547 -1695.69907644998 -0.076324651402 -1695.72976405108 -0.030687601102 -1695.73358112373 -0.003817072642 -1695.73468731125 -0.001106187523 -1695.73492083857 -0.000233527325 -1695.73522002327 -0.000299184693 -1695.73527190312 -0.000051879853 -1695.73529380939 -0.000021906266 -1695.73530033517 -0.000006525783 -1695.73530171351 -0.000001378336 -1695.73530195161 -0.000000238100 -1695.73530201986 -0.000000068259 -1695.73530203038 -0.000000010516 -1695.73530203211 -0.000000001728 -1695.73530203243 -0.000000000325 -1695.73530203231 0.000000000122 -1695.73530203 30 1.688202061467e+03 -1.016266529982e+04 3.679862496377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434416 IEndB= 434416 NGot= 939524096 MDV= 939243591 LenX= 939243591 LenY= 939106250 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523152 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= 670000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.93D-14 1.00D-09 XBig12= 7.24D+03 7.73D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 2.85D+03 9.60D+00. 171 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 1.48D+01 5.66D-01. 171 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 1.36D-02 1.28D-02. 122 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 3.43D-06 2.39D-04. 16 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 2.99D-10 1.44D-06. 3 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 2.95D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 825 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 453.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 688.223 12.240 410.395 17.841 -15.657 260.371 1860.996 59.032 939.056 114.208 -40.398 534.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16500.800S 2017-07-28T11:08:31.000+02:00 -88.25691 -18.75510 -18.75460 -14.05033 -14.03011 -14.02659 -13.99406 -9.97369 -9.97300 -9.95503 -9.95229 -9.94885 -9.94829 -9.94145 -9.93355 -9.93256 -9.93134 -9.92748 -9.92518 -9.92441 -9.92207 -9.92136 -9.91968 -9.91844 -9.91809 -9.91561 -9.91409 -9.91321 -9.91195 -9.89858 -9.88242 -7.84951 -5.87002 -5.86788 -5.86519 -0.94641 -0.90472 -0.87143 -0.86229 -0.86054 -0.83935 -0.78886 -0.77778 -0.76536 -0.73732 -0.70763 -0.69729 -0.69690 -0.69601 -0.67560 -0.66059 -0.65502 -0.64794 -0.61550 -0.60983 -0.59808 -0.57681 -0.57276 -0.56833 -0.54539 -0.53575 -0.52538 -0.51213 -0.50141 -0.48224 -0.47675 -0.46680 -0.44197 -0.43462 -0.43333 -0.42975 -0.42714 -0.41953 -0.41513 -0.41411 -0.41162 -0.40800 -0.40459 -0.40170 -0.39482 -0.39108 -0.38751 -0.38137 -0.37757 -0.37232 -0.36967 -0.36681 -0.36392 -0.35634 -0.35407 -0.35149 -0.34905 -0.34644 -0.33978 -0.33060 -0.32924 -0.32660 -0.32101 -0.31551 -0.30851 -0.30386 -0.29158 -0.27554 -0.25466 -0.24663 -0.23975 -0.23326 -0.23035 -0.23020 -0.22855 -0.22566 -0.20682 -0.20013 -0.19403 -0.17498 -0.13020 -0.10575 -0.05548 -0.05122 -0.03998 -0.03389 -0.02376 -0.01231 -0.01031 0.00794 0.02802 0.04461 0.05668 0.07650 0.07937 0.08166 0.08342 0.08635 0.09011 0.09656 0.09887 0.10071 0.11173 0.11629 0.12104 0.12595 0.12963 0.13137 0.13509 0.13700 0.13873 0.14293 0.14490 0.14656 0.14836 0.14998 0.15286 0.16095 0.16460 0.17013 0.17132 0.17541 0.17879 0.18797 0.18946 0.19115 0.19784 0.20129 0.20548 0.20772 0.21380 0.21874 0.22072 0.22996 0.23147 0.23744 0.23935 0.24224 0.24370 0.24539 0.24973 0.25172 0.25704 0.26270 0.26688 0.27217 0.27742 0.27904 0.28435 0.28697 0.28762 0.29856 0.30159 0.30957 0.31036 0.31783 0.32221 0.32597 0.32923 0.33153 0.33780 0.34218 0.34732 0.35209 0.35351 0.35709 0.35989 0.36538 0.36574 0.36923 0.37586 0.37955 0.38261 0.38477 0.38896 0.39334 0.39726 0.40177 0.40491 0.40721 0.41427 0.41933 0.42249 0.42371 0.42815 0.43060 0.43602 0.44165 0.44855 0.45076 0.46177 0.47348 0.47792 0.48142 0.49027 0.49675 0.50153 0.51009 0.51332 0.52461 0.53007 0.53792 0.53934 0.54058 0.56039 0.56971 0.58155 0.58762 0.59259 0.59767 0.60275 0.61121 0.61883 0.62959 0.63190 0.63840 0.64294 0.64670 0.65393 0.66942 0.67404 0.68434 0.68945 0.69880 0.70347 0.71839 0.72084 0.72671 0.72978 0.73691 0.75328 0.76603 0.78009 0.79897 0.79943 0.80188 0.81765 0.83012 0.83409 0.84141 0.84792 0.85742 0.87027 0.88835 0.89793 0.90113 0.92966 0.93572 0.93734 0.94036 0.94808 0.96633 0.96902 0.97403 0.97834 0.99199 1.00611 1.01144 1.01509 1.02221 1.03216 1.03810 1.05128 1.05904 1.07119 1.07396 1.08291 1.09056 1.10437 1.11028 1.12054 1.12612 1.13380 1.14055 1.14475 1.15497 1.17199 1.18972 1.20035 1.20809 1.21849 1.22698 1.22911 1.24957 1.26232 1.27220 1.29345 1.30341 1.34335 1.35074 1.37113 1.38523 1.45551 1.46697 1.48046 1.50057 1.51657 1.53932 1.57096 1.60700 5.08521 5.09379 5.13068 7.27752 22.27274 22.32682 22.44776 22.50851 22.51467 22.53654 22.55965 22.56425 22.56841 22.57971 22.59052 22.60906 22.62437 22.64855 22.65924 22.67017 22.67619 22.69419 22.71053 22.73400 22.75413 22.77683 22.78714 22.81816 31.50105 31.54877 31.57526 31.58394 41.41790 41.44355 191.49440 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 S O O N 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 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 0.954159 -0.545359 -0.559137 -0.486096 -0.051538 -0.254229 -0.440278 0.230374 0.252973 -0.248880 0.231161 0.226119 0.270352 -0.083272 0.353131 -0.378560 0.221924 -0.478118 -0.381102 -0.284521 -0.358933 0.213711 -0.817245 -0.323067 -0.380924 -0.814776 -0.265906 -0.234046 -0.642067 -0.642275 -0.777220 0.345475 0.265028 0.235217 0.230769 0.271774 0.284876 0.220506 0.290283 0.217361 0.264342 0.229978 0.229527 0.229731 0.233082 0.230621 0.233252 0.249401 0.209046 0.267966 0.226029 0.250968 0.229561 0.223009 0.260794 0.295600 0.269451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O N 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 C 0.954159 -0.545359 -0.559137 -0.140620 -0.051538 -0.254229 -0.190877 0.230374 0.252973 -0.248880 0.231161 0.226119 0.270352 -0.083272 0.353131 -0.113532 0.221924 -0.242901 -0.150333 -0.012747 -0.074057 0.213711 -0.089096 -0.058726 -0.150947 -0.122436 -0.035285 -0.000793 0.060975 0.061262 0.048625 0.00000 2.28902814e+00 1.70282582e-02 -1.65316787e-01 6.88222696e+02 1.22400941e+01 4.10395167e+02 1.78407148e+01 -1.56565656e+01 2.60370650e+02 -17.7660 -3.8880 -3.1169 -0.0016 -0.0013 0.0006 4.4320 17.3390 23.2559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.5100 17.2273 22.9276 34.2365 41.5156 44.5402 65.9905 75.2401 86.6282 95.9455 98.5573 107.4793 115.6846 127.4015 144.1178 147.5428 159.1540 163.4878 167.1108 184.5831 201.8053 218.2833 238.6865 244.2837 251.5030 272.6294 285.0925 298.7993 306.0447 316.1170 324.2416 333.0643 341.5242 352.5013 363.9485 385.2559 394.6982 395.3821 427.8480 471.4136 472.3138 487.4833 510.0123 519.6045 526.6762 531.1636 534.5590 544.7860 564.3795 605.7774 609.2990 621.3894 637.2943 645.9837 691.0513 692.5602 727.6820 747.9297 757.6816 766.3317 779.4936 790.5814 793.5091 797.2908 807.5179 822.3878 837.8927 863.2621 873.1679 875.4236 880.7578 894.2959 901.5639 915.8576 938.7892 943.9699 962.9390 963.8772 974.0579 974.7410 991.1640 994.1707 1012.2185 1022.2444 1023.4355 1040.7338 1053.0043 1077.6209 1086.6595 1094.0840 1114.6008 1138.3388 1141.2806 1157.7987 1163.1902 1179.1808 1181.3511 1196.5841 1223.7086 1229.9882 1250.0677 1264.5238 1268.6694 1279.0408 1292.0821 1303.4059 1324.0099 1332.2067 1354.2264 1378.7858 1386.0475 1396.6573 1399.8352 1409.9482 1412.7138 1417.8539 1425.4996 1427.4459 1440.9254 1443.5130 1455.1423 1459.5510 1461.4003 1463.5601 1465.8648 1472.2397 1477.4086 1478.9580 1484.9870 1488.4321 1498.6339 1509.4947 1522.9634 1547.3962 1553.0620 1560.3557 1601.0234 1606.6309 1625.7240 2926.8689 2931.8032 2968.7820 2972.8515 3026.5016 3037.0110 3040.5233 3041.1083 3046.9790 3085.8346 3094.9482 3106.8649 3115.1282 3121.9972 3123.9037 3126.5521 3137.7273 3155.4709 3164.1109 3169.2635 3170.3129 3176.4977 3180.3592 3186.2257 3306.8062 3341.3764 6.7572 6.0704 4.7997 4.5890 5.5406 4.0191 3.9139 3.1056 3.3775 1.4586 1.9934 7.1308 4.0620 4.2165 1.5867 1.7925 3.9868 1.5553 2.2677 3.2341 4.6639 1.2065 3.1759 2.4992 1.9919 2.1064 4.1073 4.4851 3.5128 4.1329 4.1943 4.8551 4.9979 3.1042 6.9526 4.2076 5.5217 4.3405 3.3923 4.8341 3.6741 3.4951 4.3395 5.1007 3.5063 7.9338 3.5315 5.0244 5.0674 5.4457 5.1499 3.8746 4.2448 5.3959 5.3596 5.5270 2.9608 4.2331 4.0350 1.5438 1.5544 6.5879 1.7817 4.9600 1.6101 2.3821 3.2950 1.6034 1.8084 2.8131 2.5606 1.5696 4.9023 2.8457 1.3088 1.3095 1.3642 1.3588 2.0173 2.4351 2.0416 1.3279 2.0044 1.7115 1.6786 1.6372 1.6220 2.4978 1.2995 2.0309 2.0786 1.4335 1.4311 1.3086 1.2292 2.5161 1.7057 1.5225 2.2690 2.0601 2.1903 2.2504 2.8621 1.1420 4.6987 1.6904 3.3276 2.4993 2.7250 1.7847 2.1073 3.2415 1.3003 1.0595 2.5349 1.0628 1.2847 2.8112 1.9313 2.2645 2.3803 1.4428 1.5576 1.1371 1.0747 1.1808 1.1861 1.0803 2.1243 1.0495 1.1558 3.6309 5.8894 7.2621 6.2345 3.9821 6.3380 6.1360 6.5586 1.0484 1.0470 1.0389 1.0384 1.0238 1.0963 1.0849 1.0852 1.0963 1.0987 1.1009 1.1012 1.0961 1.0896 1.0861 1.0882 1.0889 1.0948 1.0950 1.0941 1.0998 1.1070 1.1080 1.0923 1.0751 1.0735 0.0012 0.0011 0.0015 0.0032 0.0056 0.0047 0.0100 0.0104 0.0149 0.0079 0.0114 0.0485 0.0320 0.0403 0.0194 0.0230 0.0595 0.0245 0.0373 0.0649 0.1119 0.0339 0.1066 0.0879 0.0742 0.0922 0.1967 0.2359 0.1939 0.2433 0.2598 0.3173 0.3435 0.2273 0.5426 0.3679 0.5068 0.3998 0.3659 0.6330 0.4829 0.4894 0.6650 0.8114 0.5730 1.3188 0.5946 0.8786 0.9510 1.1774 1.1264 0.8815 1.0158 1.3267 1.5080 1.5619 0.9237 1.3952 1.3648 0.5342 0.5565 2.4260 0.6610 1.8577 0.6186 0.9492 1.3630 0.7040 0.8123 1.2702 1.1703 0.7396 2.3477 1.4064 0.6796 0.6875 0.7453 0.7438 1.1277 1.3632 1.1817 0.7733 1.2100 1.0538 1.0359 1.0448 1.0596 1.7090 0.9041 1.4323 1.5215 1.0944 1.0982 1.0335 0.9799 2.0613 1.4025 1.2844 2.0019 1.8363 2.0166 2.1201 2.7142 1.1007 4.6218 1.6919 3.4369 2.6134 2.9444 1.9990 2.3853 3.7254 1.5012 1.2410 2.9807 1.2588 1.5381 3.3749 2.3625 2.7802 2.9695 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