Gaussian 09 GINC-KIMIK2035 CBGUSER 000252029 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.25159999999977 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,26,25,12,24,23,22,21,20,14,19,18,17,16,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1/rA:59OO1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s3;s17;s18;s17;s18;s19;s19;s20s22;s21;s23s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1581.inp" -scrdir="/scratch/" chk=000252029.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000252029 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 4 5 5 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 15 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 14 16 16 16 17 52 5 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 47 48 49 50 51 18 20 19 21 22 23 24 53 25 54 24 55 26 56 57 26 58 59 1.4732 1.3851 1.2113 1.3988 1.4304 1.0275 1.5347 1.5347 1.1072 1.1072 1.5347 1.1071 1.1071 1.5346 1.1072 1.1073 1.5347 1.1071 1.1071 1.5346 1.1074 1.1074 1.5345 1.1071 1.1071 1.5329 1.1079 1.1079 1.5353 1.1069 1.1069 1.5235 1.1091 1.1091 1.5271 1.1076 1.1076 1.1031 1.1031 1.0959 1.0957 1.0959 1.4482 1.3812 1.4199 1.4302 1.4303 1.4329 1.4195 1.0957 1.3727 1.0908 1.3719 1.0879 1.3715 1.0894 1.0908 1.4245 1.0887 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 14 16 16 17 5 5 5 6 6 27 4 4 4 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 7 11 11 37 8 8 8 12 12 39 9 9 9 13 13 41 10 10 10 14 14 43 11 11 11 15 15 45 1 1 1 12 12 47 13 13 13 49 49 50 1 1 2 3 3 18 17 17 19 18 18 22 17 17 24 18 18 25 19 19 24 19 19 26 20 20 22 21 21 26 23 23 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 17 52 52 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 15 45 46 45 46 46 12 47 48 47 48 48 49 50 51 50 51 51 2 3 3 18 20 20 19 21 21 22 23 23 24 53 53 25 54 54 24 55 55 26 56 56 22 57 57 26 58 58 25 59 59 115.2231 124.8534 117.4372 117.7094 111.4114 109.8409 109.8408 109.9041 109.9042 105.7861 111.4257 109.8934 109.8935 109.849 109.8491 105.7756 111.3817 109.8303 109.8302 109.9328 109.933 105.7809 111.4372 109.8899 109.8902 109.8446 109.8447 105.7789 111.3385 109.8521 109.8522 109.9339 109.9337 105.7812 111.435 109.8698 109.8697 109.8647 109.8643 105.7824 111.1513 109.7842 109.7842 110.0413 110.0415 105.9048 111.4917 109.9656 109.9657 109.7747 109.7749 105.7061 110.6809 110.6548 110.6548 109.7432 109.7422 105.2275 111.7173 109.8584 109.8586 109.7036 109.7038 105.8293 102.8821 107.792 107.7971 113.8784 113.8783 110.0287 111.6121 111.1853 111.6126 107.4169 107.3681 107.4166 123.5155 106.7557 129.7288 117.3866 121.7505 120.8629 117.8881 123.4235 118.6884 120.0919 119.2171 120.691 119.9966 121.2851 118.7182 120.9614 119.2614 119.7772 120.2554 118.7662 120.9783 120.6881 118.4271 120.8849 120.905 118.1914 120.9035 120.2711 120.8922 118.8366 120.1738 121.003 118.8231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 16 16 16 14 14 17 17 52 52 16 16 52 52 6 6 6 27 27 27 28 28 28 5 5 5 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 11 11 11 45 45 45 46 46 46 3 3 20 20 3 3 18 18 17 17 21 21 17 17 19 19 18 18 23 23 18 18 22 22 17 17 53 53 18 18 54 54 19 19 55 55 19 19 56 56 21 21 58 58 1 1 1 1 1 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 14 14 14 16 16 16 16 16 16 17 17 17 17 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 12 47 48 2 3 1 2 1 2 18 20 18 20 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 15 45 46 15 45 46 15 45 46 1 47 48 1 47 48 1 47 48 49 50 51 49 50 51 49 50 51 19 21 19 21 24 53 24 53 22 23 22 23 25 54 25 54 24 55 24 55 26 56 26 56 22 57 22 57 26 58 26 58 20 57 20 57 25 59 25 59 23 59 23 59 179.9616 -59.408 59.3289 -0.0033 179.9971 179.9994 -0.0002 0.0 -179.9996 -179.9999 0.0002 -0.0005 179.9996 -179.9964 58.0051 -57.9978 -57.9739 -179.9723 64.0247 57.981 -64.0175 179.9796 179.9996 57.9678 -57.9685 58.0136 -64.0182 -179.9546 -58.0144 179.9538 64.0174 179.9986 -58.0031 58.0 -57.9773 64.0211 -179.9759 57.9743 179.9726 -64.0243 179.9967 -57.9843 57.9778 -58.0309 63.9882 179.9502 58.0243 -179.9566 -63.9946 179.9959 -57.9957 57.9881 57.9715 179.9798 -64.0364 -57.9791 64.0292 -179.987 179.9977 -58.019 58.0141 58.026 -179.9907 -63.9576 -58.0306 63.9527 179.9858 179.9962 -58.0052 57.9974 57.9849 179.9835 -64.0139 -57.9928 64.0058 -179.9917 179.9992 58.117 -58.1198 58.1655 -63.7167 -179.9535 -58.1669 179.9509 63.7141 179.9999 58.0137 -58.0137 57.8911 -64.0951 179.8775 -57.8912 -179.8773 64.0952 179.9775 63.6158 -63.6548 -57.6066 -173.9683 58.7611 57.5622 -58.7994 173.9299 -60.0941 179.9826 60.0595 61.981 -57.9423 -177.8654 177.8305 57.9072 -62.0159 -179.9999 0.0001 0.0 180.0 179.9999 -0.0001 -0.0001 179.9999 0.0 180.0 -180.0 0.0 -180.0 0.0 0.0 180.0 0.0 180.0 -180.0 0.0 0.0 -180.0 180.0 0.0 0.0001 -180.0 -179.9999 0.0 0.0 -180.0 -180.0 0.0 -0.0001 -180.0 -180.0 0.0001 0.0 180.0 180.0 -0.0001 0.0 -180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 335 354 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 59 59 59 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= 24753 NPrTT= 123901 LenC2= 14785 LenP2D= 45078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.87D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 335 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00307 0.00307 0.00307 0.00307 0.00308 0.00308 0.00310 0.00331 0.00407 0.00455 0.00723 0.01290 0.01492 0.01623 0.01684 0.01708 0.01714 0.01728 0.01772 0.01878 0.01889 0.01939 0.01968 0.02008 0.02061 0.02100 0.02103 0.02130 0.02177 0.02249 0.02277 0.03398 0.03399 0.03401 0.03410 0.03416 0.03426 0.03447 0.03452 0.03476 0.03689 0.04767 0.04767 0.04768 0.04769 0.04770 0.04773 0.04779 0.04803 0.04824 0.04849 0.05286 0.05478 0.05552 0.05562 0.08019 0.08370 0.08376 0.08406 0.08407 0.08422 0.08429 0.08453 0.08455 0.08457 0.11163 0.12040 0.12237 0.12245 0.12256 0.12263 0.12275 0.12280 0.12297 0.12299 0.12300 0.13275 0.13525 0.15629 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16015 0.16045 0.21393 0.21886 0.21903 0.21905 0.21906 0.21907 0.21909 0.21911 0.21914 0.21950 0.21975 0.22082 0.22423 0.22781 0.22985 0.23573 0.24339 0.24800 0.24952 0.25169 0.26483 0.28879 0.28947 0.28994 0.28995 0.28997 0.29001 0.29005 0.29017 0.29612 0.29848 0.30974 0.32609 0.32693 0.32767 0.32819 0.32841 0.32855 0.32866 0.32876 0.32880 0.32893 0.32897 0.32903 0.32905 0.32906 0.32908 0.32910 0.32911 0.32912 0.32926 0.32929 0.33343 0.33373 0.33776 0.34080 0.34139 0.34173 0.34686 0.34718 0.34875 0.34894 0.34962 0.35075 0.35261 0.36527 0.36901 0.38466 0.39089 0.39290 0.39841 0.41416 0.42595 0.43176 0.44897 0.46511 0.48559 0.48685 0.49687 0.51085 0.58045 0.88896 RFO step: Lambda=-6.62692356D-08. 1 2 3 0.00175295 0.00000143 0.00000000 0.00000035 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.81487 2.66334 2.37349 2.62131 2.68305 1.92793 2.92035 2.91991 2.09808 2.09807 2.92001 2.09823 2.09822 2.92003 2.09810 2.09810 2.92063 2.09817 2.09818 2.91981 2.09752 2.09751 2.92013 2.09832 2.09833 2.92341 2.09760 2.09760 2.92149 2.09829 2.09830 2.88819 2.09213 2.09214 2.91778 2.09636 2.09635 2.09011 2.09012 2.09108 2.08940 2.09109 2.74302 2.65385 2.74150 2.71343 2.70810 2.71097 2.69323 2.06262 2.64121 2.07284 2.63513 2.07066 2.63630 2.07214 2.06988 2.70045 2.06991 2.06964 2.00612 2.23292 1.98746 2.06280 1.97533 1.90711 1.90713 1.90812 1.90810 1.85414 1.98057 1.90637 1.90637 1.90644 1.90650 1.85328 1.98043 1.90624 1.90618 1.90657 1.90661 1.85354 1.97692 1.90767 1.90771 1.90690 1.90690 1.85368 1.97169 1.90813 1.90818 1.90846 1.90847 1.85529 1.98013 1.90645 1.90642 1.90667 1.90660 1.85328 1.97242 1.90493 1.90496 1.91143 1.91136 1.85503 1.97768 1.90862 1.90866 1.90564 1.90565 1.85347 1.94290 1.91817 1.91810 1.90762 1.90744 1.86804 1.97254 1.90454 1.90457 1.91224 1.91230 1.85386 1.87405 1.89455 1.89457 1.95589 1.95601 1.88710 1.93668 1.94751 1.93674 1.88139 1.87733 1.88137 2.16603 1.87757 2.23958 2.05678 2.12547 2.10093 2.06381 2.15866 2.06071 2.09379 2.08007 2.10932 2.09836 2.08324 2.10158 2.11896 2.11539 2.04884 2.09487 2.07779 2.11053 2.11745 2.06511 2.10063 2.11461 2.06982 2.09876 2.10056 2.09205 2.09058 2.08862 2.10310 2.09146 -3.14057 -1.02271 1.02461 -0.00073 -3.14151 3.14151 0.00077 -0.00048 -3.14122 3.14150 -0.00001 0.00033 -3.14119 3.14090 1.00938 -1.01067 -1.01163 3.14003 1.11998 1.01027 -1.12126 -3.14130 3.14095 1.00945 -1.01072 1.01087 -1.12064 -3.14081 -1.01213 3.13954 1.11937 3.14128 -1.01132 1.01067 -1.01041 1.12017 -3.14102 1.00974 3.14032 -1.12087 3.14098 -1.01286 1.01157 -1.01089 1.11846 -3.14029 1.00971 3.13905 -1.11970 3.14103 -1.01057 1.00954 1.01001 -3.14159 -1.12147 -1.01110 1.12049 3.14060 3.14077 -1.01106 1.00949 1.01161 -3.14022 -1.11967 -1.01317 1.11818 3.13873 -3.14159 -1.01142 1.01138 1.01013 3.14030 -1.12009 -1.01021 1.11996 -3.14042 3.14143 1.02541 -1.02601 1.01373 -1.10229 3.12947 -1.01407 -3.13009 1.10168 3.14132 1.00914 -1.00958 1.00948 -1.12270 -3.14142 -1.00998 3.14103 1.12231 3.14074 1.06186 -1.06346 -1.02027 -3.09916 1.05871 1.01878 -1.06010 3.09776 -1.04292 -3.14141 1.04327 1.08494 -1.01355 -3.11205 3.11231 1.01383 -1.08468 -3.14132 0.00022 0.00019 -3.14145 3.14141 -0.00015 -0.00010 3.14152 -0.00015 3.14148 3.14149 -0.00006 -3.14148 0.00019 0.00006 -3.14145 0.00001 -3.14156 3.14157 -0.00001 0.00001 3.14159 -3.14154 0.00003 -0.00004 3.14157 3.14152 -0.00006 -0.00001 3.14158 3.14151 -0.00009 0.00009 -3.14152 -3.14153 0.00005 0.00004 -3.14158 -3.14154 0.00003 -0.00004 3.14157 3.14155 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00023 0.00021 0.00021 0.00053 -0.00076 0.00085 -0.00051 0.00073 -0.00063 -0.00008 -0.00004 0.00005 0.00009 0.00018 0.00015 0.00015 0.00015 0.00013 0.00013 0.00015 0.00013 0.00013 -0.00012 -0.00009 -0.00009 -0.00010 -0.00007 -0.00007 -0.00010 -0.00007 -0.00007 -0.00009 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 0.00020 0.00017 0.00017 0.00017 0.00014 0.00014 0.00017 0.00014 0.00014 0.00013 0.00012 0.00012 0.00011 0.00010 0.00010 0.00011 0.00010 0.00010 -0.00014 -0.00012 -0.00010 -0.00011 -0.00009 -0.00008 -0.00011 -0.00009 -0.00008 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00016 0.00013 0.00014 0.00013 0.00010 0.00011 0.00013 0.00010 0.00011 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00009 -0.00010 -0.00005 -0.00006 -0.00007 -0.00003 -0.00006 -0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 2.81481 2.66331 2.37349 2.62131 2.68309 1.92793 2.92035 2.91991 2.09808 2.09807 2.92001 2.09823 2.09822 2.92003 2.09810 2.09811 2.92063 2.09817 2.09818 2.91980 2.09752 2.09751 2.92013 2.09832 2.09833 2.92341 2.09760 2.09760 2.92149 2.09829 2.09830 2.88819 2.09213 2.09214 2.91778 2.09636 2.09635 2.09012 2.09012 2.09108 2.08940 2.09109 2.74301 2.65385 2.74152 2.71342 2.70809 2.71096 2.69323 2.06262 2.64121 2.07285 2.63513 2.07066 2.63631 2.07214 2.06988 2.70045 2.06990 2.06964 2.00615 2.23292 1.98750 2.06276 1.97533 1.90710 1.90714 1.90810 1.90811 1.85414 1.98057 1.90638 1.90636 1.90645 1.90649 1.85328 1.98043 1.90622 1.90619 1.90656 1.90662 1.85354 1.97692 1.90768 1.90770 1.90691 1.90690 1.85368 1.97169 1.90811 1.90819 1.90844 1.90849 1.85529 1.98013 1.90644 1.90643 1.90666 1.90661 1.85328 1.97242 1.90495 1.90495 1.91144 1.91134 1.85504 1.97768 1.90863 1.90865 1.90564 1.90565 1.85347 1.94289 1.91818 1.91808 1.90764 1.90744 1.86804 1.97255 1.90454 1.90457 1.91224 1.91229 1.85386 1.87407 1.89456 1.89459 1.95586 1.95601 1.88709 1.93668 1.94751 1.93674 1.88138 1.87733 1.88137 2.16603 1.87758 2.23957 2.05677 2.12547 2.10095 2.06380 2.15868 2.06071 2.09378 2.08007 2.10934 2.09835 2.08324 2.10159 2.11896 2.11538 2.04884 2.09488 2.07780 2.11051 2.11745 2.06512 2.10062 2.11461 2.06984 2.09874 2.10055 2.09204 2.09059 2.08863 2.10308 2.09147 -3.14034 -1.02250 1.02482 -0.00020 3.14091 -3.14082 0.00027 0.00024 3.14133 3.14142 -0.00005 0.00038 -3.14110 3.14108 1.00953 -1.01051 -1.01148 3.14015 1.12011 1.01042 -1.12113 -3.14118 3.14083 1.00936 -1.01082 1.01077 -1.12071 -3.14088 -1.01223 3.13948 1.11930 3.14120 -1.01139 1.01060 -1.01048 1.12012 -3.14107 1.00968 3.14028 -1.12091 3.14118 -1.01269 1.01174 -1.01072 1.11860 -3.14015 1.00988 3.13919 -1.11956 3.14116 -1.01046 1.00965 1.01013 -3.14149 -1.12137 -1.01099 1.12058 3.14070 3.14063 -1.01118 1.00939 1.01150 -3.14031 -1.11975 -1.01329 1.11809 3.13866 3.14155 -1.01145 1.01134 1.01010 3.14028 -1.12010 -1.01023 1.11995 -3.14044 3.14159 1.02554 -1.02587 1.01386 -1.10219 3.12958 -1.01394 -3.12999 1.10179 3.14139 1.00920 -1.00952 1.00954 -1.12265 -3.14137 -1.00992 3.14108 1.12236 3.14066 1.06176 -1.06351 -1.02033 -3.09923 1.05869 1.01872 -1.06017 3.09774 -1.04293 -3.14141 1.04327 1.08494 -1.01354 -3.11205 3.11231 1.01383 -1.08468 -3.14128 0.00025 0.00020 -3.14146 3.14137 -0.00017 -0.00010 3.14154 -0.00016 3.14147 3.14150 -0.00007 -3.14147 0.00019 0.00006 -3.14146 0.00001 -3.14156 3.14158 0.00000 0.00002 -3.14159 -3.14154 0.00003 -0.00005 3.14157 3.14149 -0.00007 0.00000 3.14158 3.14152 -0.00009 0.00009 -3.14153 -3.14152 0.00005 0.00004 -3.14158 -3.14154 0.00004 -0.00005 3.14157 3.14156 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.009056 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.338087e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 3 4 4 4 4 5 5 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 15 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 14 16 16 16 17 52 5 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 47 48 49 50 51 18 20 19 21 22 23 24 53 25 54 24 55 26 56 57 26 58 59 1.4896 1.4094 1.256 1.3871 1.4198 1.0202 1.5454 1.5451 1.1103 1.1102 1.5452 1.1103 1.1103 1.5452 1.1103 1.1103 1.5455 1.1103 1.1103 1.5451 1.11 1.11 1.5453 1.1104 1.1104 1.547 1.11 1.11 1.546 1.1104 1.1104 1.5284 1.1071 1.1071 1.544 1.1093 1.1093 1.106 1.106 1.1066 1.1057 1.1066 1.4515 1.4044 1.4507 1.4359 1.4331 1.4346 1.4252 1.0915 1.3977 1.0969 1.3944 1.0957 1.3951 1.0965 1.0953 1.429 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 14 16 16 17 5 5 5 6 6 27 4 4 4 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 7 11 11 37 8 8 8 12 12 39 9 9 9 13 13 41 10 10 10 14 14 43 11 11 11 15 15 45 1 1 1 12 12 47 13 13 13 49 49 50 1 1 2 3 3 18 17 17 19 18 18 22 17 17 24 18 18 25 19 19 24 19 19 26 20 20 22 21 21 26 23 23 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 17 52 52 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 15 45 46 45 46 46 12 47 48 47 48 48 49 50 51 50 51 51 2 3 3 18 20 20 19 21 21 22 23 23 24 53 53 25 54 54 24 55 55 26 56 56 22 57 57 26 58 58 25 59 59 114.9425 127.9371 113.8733 118.1896 113.178 109.2692 109.2705 109.3272 109.3259 106.2342 113.4784 109.2267 109.2269 109.2307 109.2346 106.1854 113.47 109.2194 109.216 109.2385 109.2404 106.2001 113.269 109.3017 109.3038 109.2573 109.2575 106.2083 112.9694 109.3278 109.3308 109.3464 109.3474 106.3001 113.4533 109.2316 109.23 109.244 109.2404 106.1851 113.0114 109.1444 109.146 109.5171 109.5128 106.2857 113.3129 109.356 109.358 109.185 109.1858 106.1959 111.3199 109.9032 109.8988 109.2985 109.2885 107.0311 113.0185 109.122 109.1238 109.563 109.5667 106.2183 107.3754 108.5496 108.5506 112.0645 112.0712 108.1231 110.9636 111.5842 110.9669 107.7955 107.5633 107.7948 124.1044 107.5769 128.3186 117.8451 121.7805 120.3744 118.2478 123.6823 118.0699 119.9652 119.1795 120.8553 120.2274 119.3611 120.4115 121.4073 121.203 117.3897 120.0271 119.0485 120.9244 121.3209 118.3218 120.3573 121.1581 118.5917 120.2502 120.3531 119.8654 119.7816 119.6694 120.4989 119.8318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 16 16 16 14 14 17 17 52 52 16 16 52 52 6 6 6 27 27 27 28 28 28 5 5 5 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 11 11 11 45 45 45 46 46 46 3 3 20 20 3 3 18 18 17 17 21 21 17 17 19 19 18 18 23 23 18 18 22 22 17 17 53 53 18 18 54 54 19 19 55 55 19 19 56 56 21 21 58 1 1 1 1 1 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 14 14 14 16 16 16 16 16 16 17 17 17 17 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 12 47 48 2 3 1 2 1 2 18 20 18 20 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 15 45 46 15 45 46 15 45 46 1 47 48 1 47 48 1 47 48 49 50 51 49 50 51 49 50 51 19 21 19 21 24 53 24 53 22 23 22 23 25 54 25 54 24 55 24 55 26 56 26 56 22 57 22 57 26 58 26 58 20 57 20 57 25 59 25 59 23 59 23 -179.9413 -58.597 58.7058 -0.0418 180.0045 -180.0045 0.0443 -0.0277 180.0211 179.9947 -0.0008 0.0188 -179.9766 179.9605 57.833 -57.9069 -57.9623 179.9102 64.1704 57.8839 -64.2436 -179.9834 179.9634 57.8371 -57.9102 57.9185 -64.2078 -179.9551 -57.9911 179.8826 64.1353 179.9823 -57.9445 57.9074 -57.8924 64.1808 -179.9673 57.854 179.9272 -64.221 179.9648 -58.0328 57.959 -57.9195 64.083 -179.9253 57.852 179.8544 -64.1538 179.9675 -57.9016 57.8424 57.8695 -179.9996 -64.2556 -57.9317 64.1991 179.9431 179.9529 -57.9296 57.8397 57.9609 -179.9216 -64.1523 -58.0506 64.0669 179.8362 180.0001 -57.9501 57.9478 57.8761 179.9259 -64.1762 -57.8806 64.1692 -179.9329 179.9906 58.7516 -58.7859 58.0822 -63.1568 179.3057 -58.102 -179.341 63.1215 179.9842 57.8192 -57.8449 57.8391 -64.3259 -179.99 -57.8675 179.9675 64.3034 179.9514 60.8398 -60.9319 -58.457 -177.5686 60.6597 58.3721 -60.7395 177.4888 -59.7552 -179.9894 59.7749 62.1624 -58.0719 -178.3075 178.3223 58.088 -62.1476 -179.9844 0.0127 0.0111 -179.9918 179.9895 -0.0087 -0.0059 179.9959 -0.0084 179.9936 179.9943 -0.0037 -179.9935 0.0109 0.0036 -179.992 0.0005 -179.9983 179.9985 -0.0003 0.0008 -180.0 -179.9972 0.002 -0.0023 179.9985 179.9958 -0.0034 -0.0005 179.9992 179.9953 -0.005 0.005 -179.9958 -179.9962 0.003 0.0023 -179.999 -179.9968 0.0019 -0.0025 179.9988 179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 322.25159999999977 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,26,25,12,24,23,22,21,20,14,19,18,17,16,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1/rA:59OO1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s3;s17;s18;s17;s18;s19;s19;s20s22;s21;s23s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7359475 0.0297367 0.0286432 -9.94991 -9.91931 -9.91456 -9.91247 -9.90855 -9.90577 -9.90517 -9.90010 -9.89558 -9.89544 -9.89276 -9.89189 -9.88676 -9.88352 -9.88199 -9.88179 -9.88057 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0.00881 -0.00446 0.00501 0.00442 -0.00417 0.00049 -0.00240 -0.00007 -0.00967 -0.00448 0.00082 -0.00104 0.01011 -0.03040 0.00004 0.00003 0.04811 -0.00001 -0.04236 0.00000 -0.00001 -0.05255 0.04316 -0.01231 -0.00007 0.03088 -0.03347 0.07495 -0.00005 -0.02718 -0.02126 -0.00015 -0.09742 0.00001 0.00695 0.07587 -0.00696 0.00010 0.04057 0.05086 0.00024 0.12861 -0.03491 0.00496 -0.00001 0.00115 0.00000 0.00031 0.00000 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00001 -0.00159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12149 -0.00001 0.10726 0.02654 0.02312 -0.01447 0.01046 -0.00794 -0.10676 -0.89867 -0.13982 -0.05704 0.05159 -0.26171 0.00004 -0.06560 0.11931 0.13741 0.00019 0.00087 -0.27740 0.38950 -0.03032 0.13389 -0.00002 -0.03114 -0.03099 0.02943 0.01856 -0.00005 -0.02270 -0.00015 -0.10697 0.14267 0.00055 0.00154 -0.28144 -0.00067 -0.11427 -0.21138 0.00038 -0.08617 0.10564 -0.82478 0.00019 -0.26034 -0.00003 -0.11925 0.20442 -0.08825 -0.00118 0.40639 -0.00021 0.19701 -0.10555 -0.00039 0.21764 -0.00553 -0.00006 0.37454 0.75577 0.00007 0.20039 0.00013 -0.00002 0.00011 -0.00012 -0.06765 -0.00101 0.17663 0.13470 0.42797 0.49757 -0.00012 -0.24759 -0.00024 0.62050 1.26326 -0.00169 1.60416 -1.08104 0.12469 -0.18313 -0.00079 0.45441 0.18103 -1.55422 -0.10371 -1.23671 -0.35610 -0.00631 0.42457 0.00009 -0.00016 -0.00263 0.20573 0.40439 -0.26463 0.95213 -0.00302 0.22046 0.00027 0.63668 0.54357 0.14249 0.00066 1.36447 -0.21674 0.10104 -0.02138 -0.36412 0.50047 0.52037 0.00013 0.00112 0.70442 0.25942 -0.00029 0.76756 -1.18784 0.10773 -0.00022 -0.31912 0.08084 1.28147 -1.97927 0.88860 0.16680 0.19758 -0.49516 0.35981 0.00523 0.98563 0.99912 -1.07552 -0.23885 0.08754 0.00146 -0.08377 -0.13260 0.04770 0.37411 -0.31412 -0.37601 0.20815 0.12449 -0.08526 -0.79458 0.00221 -0.63318 -0.15359 -0.86823 -0.01058 0.63997 0.14062 0.30080 0.00038 -0.51053 0.07570 -0.00985 0.01212 -0.18589 0.00075 -0.19824 -0.03623 -1.11221 0.00243 0.00034 -0.00162 -1.12027 -0.00018 -0.00234 -1.58494 0.35583 -0.16859 0.00257 -0.00331 2.43181 0.91077 -0.40410 -0.19547 0.20862 0.00137 0.20645 0.44006 0.90200 0.17389 1.68117 -0.00020 -0.14247 -0.17960 0.94367 0.00405 -2.42638 0.66381 -0.59030 -0.03768 -0.12550 0.02326 -0.04670 0.00596 -0.08876 0.00342 -0.00110 -0.00247 0.06397 -0.06281 0.01793 -0.00333 -0.02435 0.00574 -0.00091 0.00288 0.02388 0.00039 -0.00029 0.00079 -0.00150 -0.00879 0.09114 0.03730 -0.01426 0.00126 -0.00582 0.00014 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -1.3120 2.0106 -0.0143 2.4009 -149.8728 -156.0461 -161.9997 10.3770 -0.0786 -0.0552 6.1001 -0.0732 -6.0269 10.3770 -0.0786 -0.0552 465.4757 29.0830 0.8389 120.3711 18.0843 -0.1045 27.6465 -6.6911 -0.1403 -0.7060 -46129.0367 -1894.9759 -248.8484 529.9522 7.6688 268.6904 5.0276 13.0126 6.7010 -7925.3993 -8148.8434 -388.1689 -2.1392 2.0009 0.6222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,26,25,12,24,23,22,21,20,14,19,18,17,16,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1/rA:59OO1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s3;s17;s18;s17;s18;s19;s19;s20s22;s21;s23s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7803390 0.0285553 0.0276048 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= 271 274 274 278 278 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 24753 NPrTT= 123901 LenC2= 14603 LenP2D= 44509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.05D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 269 270 271 271 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1099.37273160898 -1099.44172328616 -0.068991677183 -1099.81953912647 -0.377815840310 -1098.52534505481 1.294194071655 -1099.86228793554 -1.336942880724 -1099.99475871054 -0.132470775002 -1099.99685234353 -0.002093632992 -1099.99702537293 -0.000173029398 -1099.99712050503 -0.000095132101 -1099.99747690573 -0.000356400701 -1099.99747861365 -0.000001707918 -1099.99747863794 -0.000000024293 -1099.99748066522 -0.000002027277 -1099.99748076756 -0.000000102344 -1099.99748077043 -0.000000002869 -1099.99748077065 -0.000000000218 -1099.99748077068 -0.000000000025 -1099.99748077 17 1.095123629302e+03 -6.511655202107e+03 2.339849035269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341408 IEndB= 341408 NGot= 939524096 MDV= 939305931 LenX= 939305931 LenY= 939199214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16171408e-01 7.91049627e-01 -5.62840013e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000941578 0.011487824 -0.000083432 0.009061531 -0.064755738 0.000475793 0.010231323 -0.005995932 0.000037577 -0.000810433 -0.006856325 0.000046132 0.000740121 0.006925852 -0.000048295 0.000797272 0.006691158 -0.000045100 -0.000873196 -0.006847668 0.000049700 -0.000605631 -0.006308522 0.000044715 0.000573828 0.006667061 -0.000043700 0.000263979 0.004456887 -0.000029593 -0.001982295 -0.006103528 0.000043406 -0.001869889 -0.004299273 0.000029703 -0.001031171 0.000795724 -0.000009064 0.002511972 0.011220431 -0.000080618 -0.006027103 -0.001605447 0.000016193 0.003647649 0.066206325 -0.000491011 -0.017443708 0.017637720 -0.000126483 -0.013773112 -0.002326319 0.000025785 0.016881621 -0.002835709 0.000011345 0.001594951 -0.020711912 0.000153691 -0.012459513 -0.013964270 0.000109991 0.011583694 0.011105592 -0.000086865 0.003543397 -0.015592061 0.000114445 -0.006836804 -0.012293211 0.000092662 0.008065629 0.014342208 -0.000107225 -0.001746905 0.017097581 -0.000126117 -0.000004266 -0.000003914 -0.002049789 -0.000005472 0.000027059 0.002048338 0.000058602 -0.000016096 0.002069319 0.000060327 -0.000046278 -0.002067121 0.000100605 0.000029671 -0.001984188 0.000099348 0.000059629 0.001985009 0.000012206 0.000070466 0.002081827 0.000014182 0.000040785 -0.002086214 0.000048875 -0.000206486 -0.001884775 0.000046950 -0.000178536 0.001884851 0.000012633 -0.000089112 -0.002083859 0.000011478 -0.000057968 0.002085334 -0.000255127 0.000191558 0.001437795 -0.000252308 0.000169974 -0.001438674 -0.000016344 0.000157462 0.002265814 -0.000015602 0.000125018 -0.002269955 0.000133986 -0.003166931 0.000782297 0.000134703 -0.003184767 -0.000740883 0.000872653 -0.000116615 0.001238331 0.000877182 -0.000135081 -0.001236771 -0.003923394 -0.002636481 0.000060019 -0.003911152 -0.002638604 -0.000020105 0.001017529 0.003751377 0.005709190 -0.006753270 -0.002378130 0.000018289 0.001011460 0.003679828 -0.005758233 -0.002843502 -0.009740835 0.000074708 0.000409304 0.004751950 -0.000035281 -0.002468530 0.004964733 -0.000036167 0.005425319 -0.000632085 0.000001485 0.004535701 -0.000973174 0.000006500 0.001641425 -0.002609382 0.000018516 -0.002515888 0.003951447 -0.000028120 0.003344755 0.002701075 -0.000021121 0.066206325 0.008628488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.00958412344 -1100.00959378388 -0.000009660435 -1100.00959374208 0.000000041798 -1100.00959380891 -0.000000066835 -1100.00959381599 -0.000000007078 -1100.00959381756 -0.000000001570 -1100.00959381754 0.000000000018 -1100.00959381759 -0.000000000041 -1100.00959382 8 1.094197776202e+03 -6.463357432745e+03 2.316191504178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341408 IEndB= 341408 NGot= 939524096 MDV= 939305931 LenX= 939305931 LenY= 939199214 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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Feb 8 07:04:54 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13234 0.85935 0.94654 0.88579 0.97692 1.17704 1.28768 0.16266 0.38964 0.47561 1.13243 0.85926 0.97047 0.83491 1.29750 1.05843 1.06653 0.41840 0.20430 0.39413 1.15908 0.83119 0.81646 0.74949 0.96094 0.98155 1.18739 0.14093 0.18452 0.48295 1.17429 0.81420 0.72386 0.61205 0.86788 0.87883 0.91467 0.05264 0.13952 0.21766 1.17429 0.81420 0.72392 0.61174 0.86737 0.87937 0.91456 0.05237 0.13979 0.21726 1.17429 0.81420 0.72371 0.61292 0.86661 0.87980 0.91519 0.05066 0.14003 0.21664 1.17429 0.81420 0.72398 0.61136 0.86777 0.87896 0.91443 0.05115 0.14078 0.21535 1.17429 0.81420 0.72396 0.61348 0.86691 0.87807 0.91638 0.04974 0.13704 0.21670 1.17429 0.81420 0.72431 0.61047 0.86761 0.87926 0.91457 0.04985 0.13820 0.20924 1.17428 0.81423 0.72277 0.61555 0.86357 0.88329 0.91800 0.05484 0.13793 0.20765 1.17430 0.81422 0.72534 0.60497 0.86624 0.87882 0.91452 0.04042 0.13736 0.20399 1.17426 0.81419 0.72438 0.61550 0.86424 0.87860 0.92984 0.06237 0.12566 0.20505 1.17429 0.81427 0.72486 0.59916 0.86173 0.88174 0.91657 0.05433 0.13281 0.20030 1.17444 0.81409 0.75012 0.62327 0.73483 0.86947 0.97706 0.01891 0.09110 0.24286 1.17423 0.81433 0.72648 0.67254 0.89789 0.89935 0.92142 0.18185 0.18689 0.23516 1.17441 0.81427 0.79900 0.11679 0.83797 0.87385 0.79733 0.10518 0.09373 0.14500 1.17436 0.81392 0.76364 0.30204 0.80509 0.96204 0.81496 -0.07868 -0.11918 0.20737 1.17427 0.81377 0.74816 0.47631 0.92134 0.91223 0.80215 -0.13953 -0.06864 0.22019 1.17433 0.81380 0.75704 0.42974 0.91816 0.93234 0.77071 -0.35689 -0.07204 0.20369 1.17429 0.81407 0.74711 0.56137 0.93768 0.93680 0.77682 0.06436 0.12974 0.24161 1.17432 0.81400 0.75079 0.51117 0.93561 0.92263 0.77904 0.15664 0.02429 0.26024 1.17432 0.81402 0.75096 0.53297 0.94486 0.91613 0.77852 0.20464 0.10180 0.25330 1.17436 0.81398 0.75458 0.53686 0.93981 0.93062 0.75689 0.17969 0.09370 0.24538 1.17437 0.81407 0.75322 0.53347 0.92215 0.95041 0.75139 -0.02048 0.11955 0.24382 1.17437 0.81410 0.75304 0.52963 0.91759 0.94691 0.75983 0.00278 0.14371 0.23885 1.17437 0.81413 0.75425 0.51754 0.92086 0.94455 0.76029 0.04623 0.06679 0.24347 0.51543 0.28559 0.51543 0.28558 0.51543 0.28598 0.51543 0.28599 0.51526 0.28527 0.51526 0.28527 0.51539 0.28732 0.51540 0.28732 0.51509 0.28429 0.51509 0.28428 0.51523 0.29002 0.51522 0.29002 0.51450 0.28490 0.51450 0.28490 0.51508 0.29315 0.51508 0.29315 0.51160 0.27321 0.51159 0.27321 0.51508 0.28828 0.51508 0.28829 0.51482 0.25339 0.51481 0.25337 0.51519 0.27174 0.51578 0.26616 0.51519 0.27175 0.48848 0.18219 0.50496 0.19430 0.52484 0.28424 0.51954 0.23988 0.51900 0.23773 0.51834 0.25133 0.51911 0.24813 0.51889 0.24858 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293556 -0.236348 -0.494500 -0.395584 -0.394864 -0.394022 -0.392257 -0.390764 -0.381983 -0.392099 -0.360171 -0.394096 -0.360067 -0.296148 -0.710163 0.242467 0.354452 0.139754 0.429130 -0.383845 -0.328746 -0.471512 -0.425867 -0.241972 -0.280807 -0.242478 0.198979 0.198983 0.198585 0.198581 0.199470 0.199469 0.197283 0.197286 0.200619 0.200623 0.194751 0.194751 0.200603 0.200601 0.191770 0.191767 0.215191 0.215192 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274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13238 0.85933 0.94733 0.89712 0.96559 1.16606 1.28921 0.18020 0.39736 0.47820 1.13252 0.85919 0.97340 0.85666 1.29497 1.02462 1.06538 0.43184 0.22045 0.40741 1.15906 0.83120 0.81862 0.73750 0.96550 0.99288 1.18256 0.12186 0.18512 0.47435 1.17431 0.81421 0.72341 0.61951 0.85941 0.87730 0.91455 0.05086 0.14177 0.21153 1.17431 0.81421 0.72351 0.61889 0.85908 0.87760 0.91435 0.04995 0.14247 0.20926 1.17431 0.81421 0.72334 0.61987 0.85843 0.87804 0.91510 0.04872 0.14255 0.20803 1.17431 0.81421 0.72354 0.61877 0.85941 0.87729 0.91417 0.04970 0.14307 0.20847 1.17431 0.81421 0.72352 0.62056 0.85823 0.87692 0.91666 0.04907 0.13897 0.21149 1.17431 0.81422 0.72386 0.61777 0.85948 0.87745 0.91402 0.04796 0.14192 0.20120 1.17430 0.81424 0.72265 0.62246 0.85346 0.88118 0.91900 0.05356 0.14103 0.19384 1.17432 0.81423 0.72486 0.61187 0.85874 0.87666 0.91368 0.03972 0.13980 0.19991 1.17427 0.81421 0.72424 0.61801 0.85586 0.88122 0.93191 0.05849 0.12646 0.21272 1.17431 0.81428 0.72448 0.60699 0.85320 0.87900 0.91634 0.05182 0.13782 0.19825 1.17444 0.81413 0.74784 0.62154 0.72148 0.87495 0.97723 0.01011 0.10013 0.22555 1.17427 0.81436 0.72497 0.68414 0.88787 0.89490 0.91568 0.17613 0.19094 0.23337 1.17449 0.81430 0.79924 0.14153 0.82547 0.85784 0.78899 0.10999 0.08557 0.15510 1.17436 0.81396 0.76207 0.32057 0.80331 0.95616 0.81473 -0.08139 -0.11386 0.20890 1.17430 0.81380 0.74667 0.49797 0.91014 0.90764 0.79878 -0.15005 -0.08004 0.22275 1.17436 0.81383 0.75638 0.44489 0.90708 0.92916 0.76818 -0.34882 -0.08463 0.20624 1.17432 0.81408 0.74862 0.56593 0.93735 0.92610 0.77080 0.07808 0.12828 0.24359 1.17435 0.81403 0.74949 0.53395 0.92990 0.91470 0.77483 0.16206 0.02045 0.26524 1.17435 0.81404 0.75018 0.55323 0.93877 0.90967 0.77339 0.20078 0.09987 0.25640 1.17439 0.81400 0.75359 0.55515 0.93396 0.92318 0.75384 0.17084 0.09664 0.24962 1.17440 0.81410 0.75344 0.54139 0.91491 0.94452 0.74804 -0.02631 0.12138 0.24732 1.17441 0.81412 0.75329 0.53836 0.91114 0.93885 0.75517 0.00081 0.14376 0.24360 1.17441 0.81415 0.75424 0.52832 0.91816 0.93414 0.75562 0.05318 0.06457 0.24697 0.51385 0.29193 0.51385 0.29193 0.51384 0.29282 0.51385 0.29279 0.51375 0.29189 0.51375 0.29189 0.51378 0.29407 0.51378 0.29406 0.51371 0.29030 0.51371 0.29027 0.51365 0.29686 0.51365 0.29690 0.51334 0.29106 0.51334 0.29108 0.51354 0.29878 0.51354 0.29877 0.51223 0.27527 0.51222 0.27531 0.51418 0.29101 0.51418 0.29099 0.51329 0.25966 0.51330 0.25964 0.51095 0.27943 0.51142 0.27342 0.51095 0.27943 0.49213 0.17516 0.50646 0.19199 0.52097 0.28594 0.51569 0.24606 0.51585 0.24489 0.51589 0.25663 0.51612 0.25526 0.51586 0.25395 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312771 -0.266437 -0.468656 -0.386868 -0.383625 -0.382604 -0.382935 -0.383947 -0.372199 -0.375717 -0.353793 -0.397387 -0.356495 -0.267397 -0.696629 0.247476 0.341189 0.158048 0.433336 -0.387162 -0.338995 -0.470697 -0.425194 -0.233190 -0.273500 -0.243756 0.194219 0.194223 0.193337 0.193364 0.194362 0.194354 0.192147 0.192160 0.195992 0.196016 0.189482 0.189447 0.195596 0.195579 0.187672 0.187688 0.212500 0.212469 0.194816 0.194836 0.227047 0.227062 0.209618 0.215165 0.209622 0.332715 0.301552 0.193090 0.238243 0.239256 0.227473 0.228619 0.230184 0.00000 -4.74656953e-01 8.72446653e-01 -6.62136553e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2065 2.2175 -0.0168 2.5245 -146.1642 -157.2829 -162.4702 10.3343 -0.1049 -0.0457 9.1416 -1.9772 -7.1644 10.3343 -0.1049 -0.0457 460.5071 30.8082 0.8686 120.0170 19.5900 -0.3685 18.5799 -5.0170 -0.1486 -0.7014 -47498.2593 -1794.9125 -250.6352 505.6230 6.0331 282.3423 4.9970 14.1153 6.6752 -8223.4757 -8502.0644 -373.4440 -2.6074 2.2222 9.8881 0 -1100.0095938 5.332E-9 1.241E-5 6.7965544,-1.4699717,-5.3265827,7.6833307,-0.0779821,-0.0339636 C01 [X(C23H33N1O2)] -0.474657 0.8724467 -0.0066214 @ 0.000000354 -0.000034363 -0.000030626 0.000004758 0.000004426 -0.000045121 -0.000036247 0.000012578 -0.000029941 0.000000350 -0.000002122 -0.000001540 0.000000261 0.000002265 0.000000754 -0.000001270 0.000001612 -0.000000418 -0.000000252 -0.000002325 -0.000002169 0.000007113 -0.000003795 -0.000000253 0.000000746 0.000002391 0.000001702 -0.000006286 0.000002144 -0.000001055 -0.000001302 -0.000003647 -0.000002466 -0.000002305 -0.000003506 -0.000002149 -0.000000592 0.000003840 0.000001727 0.000044158 0.000026486 -0.000006150 0.000004546 -0.000002626 -0.000001906 -0.000031655 0.000006165 0.000114939 0.000039906 -0.000008040 -0.000004091 -0.000028754 0.000002891 0.000000541 0.000015105 -0.000007050 -0.000001064 -0.000007370 -0.000003146 0.000000182 0.000002132 0.000001843 0.000001115 0.000000617 0.000012536 -0.000000886 -0.000001377 -0.000005878 -0.000000783 -0.000006034 -0.000006801 -0.000000641 0.000002779 0.000001016 0.000002231 -0.000005263 0.000004437 0.000000710 0.000000246 0.000000118 0.000000323 -0.000000195 0.000000455 0.000001741 -0.000000212 -0.000001246 0.000000938 0.000000177 0.000000218 -0.000001368 0.000000383 0.000000404 -0.000001280 0.000000041 -0.000001211 0.000001047 -0.000000174 0.000000353 0.000001902 0.000000244 0.000000171 0.000000418 -0.000000312 0.000000265 0.000000361 -0.000000965 0.000000740 0.000001268 0.000000166 0.000000019 -0.000001488 -0.000000236 -0.000001105 0.000000790 0.000001044 -0.000001151 0.000001079 0.000001968 0.000001127 -0.000001123 -0.000000248 0.000000454 0.000002197 0.000000218 0.000000468 0.000000310 -0.000000879 0.000002710 0.000001489 -0.000000158 0.000002002 -0.000000567 0.000000547 -0.000001691 0.000000379 -0.000000392 -0.000000414 -0.000001011 -0.000005737 -0.000002454 -0.000002037 -0.000002782 -0.000003611 0.000001908 -0.000001227 0.000001584 0.000003261 -0.000004037 -0.000001467 0.000000350 -0.000000105 0.000001297 -0.000001545 0.000009324 0.000000570 0.000000219 0.000002467 0.000002479 -0.000002527 -0.000003152 -0.000002991 0.000000006 0.000001742 -0.000002522 -0.000000685 0.000001672 0.000001653 0.000000459 0.000003868 0.000000356 -0.000001731 -0.000000205 0.000000487 0.000001276 0.000002795 0.000000604 0.000001000 322.25159999999977 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,26,25,12,24,23,22,21,20,14,19,18,17,16,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1/rA:59OO1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s3;s17;s18;s17;s18;s19;s19;s20s22;s21;s23s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000252029 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,26,25,12,24,23,22,21,20,14,19,18,17,16,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1/rA:59OO1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s3;s17;s18;s17;s18;s19;s19;s20s22;s21;s23s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2304.inp" -scrdir="/scratch/" chk=000252029-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 000252029 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000014 0.022581 0.007199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.821478e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1952.9585732770 326 756 326 97 97 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 59 59 59 1.00e+00 60 F C23H33NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,26,25,12,24,23,22,21,20,14,19,18,17,16,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1/rA:59OO1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s3;s17;s18;s17;s18;s19;s19;s20s22;s21;s23s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7803390 0.0285553 0.0276048 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= 24753 NPrTT= 123901 LenC2= 14603 LenP2D= 44509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.05D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 269 270 271 271 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1099.40563654314 -1099.41206595005 -0.006429406908 -1099.79295171766 -0.380885767614 -1099.36898283833 0.423968879331 -1099.95455189843 -0.585569060099 -1100.00550017151 -0.050948273077 -1100.00881927284 -0.003319101335 -1100.00906271141 -0.000243438572 -1100.00911223784 -0.000049526423 -1100.00959039241 -0.000478154576 -1100.00959252063 -0.000002128218 -1100.00959167549 0.000000845138 -1100.00959352361 -0.000001848119 -1100.00959358149 -0.000000057877 -1100.00959358544 -0.000000003949 -1100.00959358556 -0.000000000124 -1100.00959358556 -0.000000000005 -1100.00959358560 -0.000000000031 -1100.00959359 18 1.094197825016e+03 -6.463357560649e+03 2.316191568771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341956 IEndB= 341956 NGot= 939524096 MDV= 939305383 LenX= 939305383 LenY= 939198666 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523176 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= 480000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 6.02D+02 1.63D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 2.33D+02 3.65D+00. 177 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 9.55D-01 1.12D-01. 175 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 4.02D-04 2.00D-03. 89 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 6.27D-08 2.76D-05. 11 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 7.96D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 2.03D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 808 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.216 16.076 283.734 -0.091 0.050 156.076 562.749 24.219 587.220 -0.230 0.116 265.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5925.100S Thu Feb 8 07:29:46 2018 -18.80091 -18.75257 -14.04792 -10.05043 -9.95909 -9.95233 -9.92566 -9.92019 -9.91666 -9.91292 -9.91056 -9.90977 -9.90576 -9.90156 -9.89940 -9.89858 -9.89701 -9.89121 -9.88793 -9.88611 -9.88541 -9.88476 -9.88397 -9.88331 -9.88290 -9.87723 -1.01026 -0.92919 -0.87597 -0.79395 -0.74749 -0.73671 -0.72520 -0.71157 -0.70328 -0.68442 -0.67548 -0.66276 -0.65085 -0.62285 -0.59605 -0.57570 -0.56848 -0.55940 -0.54373 -0.52563 -0.51904 -0.51575 -0.50918 -0.50572 -0.50163 -0.47421 -0.45795 -0.44424 -0.44170 -0.42746 -0.42746 -0.41683 -0.40334 -0.40029 -0.39034 -0.38963 -0.38816 -0.38040 -0.37512 -0.37302 -0.36874 -0.36831 -0.35549 -0.35438 -0.35409 -0.34139 -0.33573 -0.33409 -0.32977 -0.31978 -0.31355 -0.30442 -0.30381 -0.30189 -0.30049 -0.29746 -0.29230 -0.28719 -0.28540 -0.28091 -0.27893 -0.27714 -0.27471 -0.27172 -0.26930 -0.25223 -0.25185 -0.23536 -0.22999 -0.22460 -0.18328 -0.07281 -0.04373 -0.02638 0.01245 0.04268 0.05102 0.05902 0.08065 0.08280 0.08546 0.09052 0.09474 0.10534 0.10626 0.11334 0.11556 0.11947 0.12066 0.12880 0.13400 0.13474 0.13579 0.14111 0.14329 0.14773 0.14836 0.14990 0.15521 0.15947 0.16345 0.16673 0.16806 0.17741 0.18073 0.18340 0.18490 0.18577 0.18957 0.19128 0.19411 0.19612 0.19800 0.20018 0.20352 0.20753 0.20932 0.22072 0.22170 0.22897 0.22939 0.23275 0.23384 0.23990 0.24176 0.24281 0.24370 0.24886 0.25120 0.25588 0.26722 0.26799 0.27397 0.27714 0.28099 0.28567 0.29283 0.29394 0.29948 0.30322 0.30677 0.30727 0.31004 0.31319 0.31558 0.31911 0.32234 0.33040 0.33363 0.34210 0.34632 0.34695 0.35236 0.35599 0.35704 0.35955 0.36272 0.37110 0.37777 0.37878 0.38271 0.38430 0.38703 0.39493 0.39828 0.39849 0.40186 0.40832 0.41864 0.41885 0.42451 0.42976 0.43445 0.43731 0.43784 0.46128 0.46386 0.46793 0.47271 0.48282 0.48563 0.49130 0.49456 0.50448 0.50710 0.51086 0.51931 0.53020 0.54197 0.54444 0.55466 0.55880 0.56631 0.57152 0.58080 0.59022 0.60566 0.60760 0.61961 0.62768 0.63982 0.64521 0.68140 0.69972 0.71072 0.73448 0.74119 0.76540 0.77807 0.78516 0.81879 0.83250 0.83720 0.84216 0.85072 0.87120 0.87857 0.89636 0.90058 0.92860 0.92989 0.94195 0.94430 0.95746 0.96315 0.96625 0.96632 0.97583 0.99019 0.99450 0.99616 1.00190 1.00543 1.01983 1.02321 1.02539 1.03733 1.05747 1.06071 1.08516 1.08570 1.09192 1.10145 1.10789 1.11825 1.13778 1.14028 1.14107 1.16226 1.17014 1.17552 1.17689 1.17751 1.18081 1.18463 1.18652 1.19394 1.20700 1.22128 1.24394 1.27193 1.27897 1.32102 1.33121 1.34661 1.35997 1.41069 1.41815 1.45849 1.47426 1.50010 1.56627 1.68730 1.74105 22.26675 22.38616 22.47664 22.47813 22.51711 22.55243 22.56690 22.57308 22.57893 22.60312 22.61904 22.62703 22.64721 22.65826 22.66315 22.67451 22.68519 22.68763 22.69231 22.69471 22.71677 22.76418 22.78920 31.49672 41.51591 41.53952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312771 -0.266443 -0.468676 -0.386873 -0.383628 -0.382608 -0.382939 -0.383952 -0.372201 -0.375720 -0.353795 -0.397398 -0.356498 -0.267394 -0.696628 0.247491 0.341221 0.158013 0.433336 -0.387163 -0.338974 -0.470695 -0.425187 -0.233192 -0.273500 -0.243754 0.194221 0.194225 0.193339 0.193366 0.194364 0.194356 0.192149 0.192162 0.195995 0.196019 0.189484 0.189449 0.195597 0.195581 0.187673 0.187689 0.212503 0.212473 0.194818 0.194836 0.227047 0.227060 0.209617 0.215165 0.209621 0.332717 0.301547 0.193085 0.238242 0.239255 0.227471 0.228618 0.230182 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 O N C C C C C C C C C C C C C C C C C C C C C C C -0.312771 -0.266443 -0.135958 0.001573 0.003076 0.006112 0.001372 0.008061 0.006731 0.015459 0.021567 0.027578 0.033156 0.186713 -0.062225 0.247491 0.341221 0.158013 0.433336 -0.085616 -0.145889 -0.232452 -0.185932 -0.005721 -0.044881 -0.013572 0.00000 -4.80748079e-01 8.69125080e-01 -1.87749732e-04 3.95216010e+02 1.60755971e+01 2.83733769e+02 -9.13933805e-02 4.95332031e-02 1.56076358e+02 -0.0021 -0.0006 0.0018 3.5818 3.7290 10.4699 14.5040 15.6115 25.5519 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1408 15.4999 25.5473 35.6934 40.9051 44.3374 51.0225 58.6475 70.1001 81.5242 90.3634 97.7194 109.8431 119.7709 129.1113 133.1139 137.6382 153.6908 157.9793 174.4568 177.9609 189.6529 229.1763 231.8596 255.1788 274.0229 280.6407 334.8639 361.9965 412.2445 418.3772 424.0564 440.9057 472.2615 489.2483 494.6584 510.8555 520.5316 557.3701 617.7062 625.1618 646.5076 687.2724 701.9864 720.4749 722.2152 727.6758 740.0095 740.2656 762.0957 762.1626 782.7703 783.4774 790.2670 808.2370 835.0559 860.9537 869.8654 885.8546 888.1970 911.3571 924.0120 939.1680 952.0680 973.3574 982.1702 985.6687 989.5516 992.5914 994.4674 1019.0663 1029.7628 1033.0767 1039.1789 1055.1648 1061.6562 1071.8609 1078.1179 1080.5931 1082.1335 1095.4338 1099.4627 1126.2730 1151.9637 1155.1541 1162.0135 1182.1242 1182.7342 1196.0906 1203.3602 1204.4203 1228.6853 1234.3666 1236.1798 1253.1558 1261.5227 1270.1210 1272.3874 1279.3867 1280.4537 1287.8753 1289.1479 1289.9211 1293.3292 1299.2171 1300.0437 1313.1200 1335.8047 1350.8659 1355.4546 1358.0982 1360.0246 1364.8239 1379.2271 1391.1179 1409.4063 1420.3951 1444.1478 1455.0015 1460.0149 1460.2205 1463.0846 1464.0141 1466.5025 1468.5089 1472.4068 1476.9195 1477.8979 1481.2500 1485.2313 1488.4236 1489.5351 1496.4743 1541.2207 1591.6785 1599.0477 1635.5343 1664.3110 2948.9001 2949.1476 2951.0699 2951.6122 2954.0947 2956.3659 2960.8409 2965.2848 2968.2154 2971.9442 2981.9187 2984.9831 2988.6772 2989.5399 2995.6333 2999.9308 3003.3988 3013.7039 3024.3450 3033.7899 3041.0783 3045.8613 3068.4371 3070.2040 3073.9927 3111.3156 3125.4511 3130.0232 3143.0590 3154.1517 3163.5095 3188.5858 3565.3400 4.6956 4.8528 4.0213 1.8149 4.6139 3.9178 3.3580 2.0802 2.8368 4.2210 1.8102 2.7221 5.3480 1.9549 2.7084 4.2033 2.2407 2.1309 2.0741 3.4614 4.0710 4.2559 4.9405 1.1279 4.0558 3.8942 6.4403 3.7244 4.4912 3.5806 2.9538 3.7668 4.1697 3.3738 3.0452 3.5378 6.7313 5.7879 2.3585 6.4420 1.5509 3.3606 7.0602 6.5430 1.0582 1.0669 1.0815 1.2851 1.1087 1.1984 5.0455 2.0555 5.5043 1.1683 1.4266 1.2101 4.7575 1.8530 1.2227 1.9027 8.3827 1.3547 1.2060 1.4024 7.3477 4.9213 1.3318 1.1541 1.3576 5.0262 3.8775 1.0689 2.9198 3.3256 3.1144 2.8036 2.6495 2.4403 2.1122 2.1533 2.4042 2.5632 3.1984 1.6323 1.4764 2.0065 1.8180 1.1186 1.2867 1.5299 1.2753 1.3884 1.3034 1.8970 1.2911 1.2999 1.1595 1.6368 1.0898 1.0723 1.3262 1.0657 2.3306 1.1108 1.1115 1.1124 1.3426 1.4034 1.4999 1.7017 1.6389 1.6266 1.9524 1.6617 1.2186 2.9411 5.3679 2.4825 2.3152 1.0747 1.0745 1.0703 1.0721 1.0701 1.0842 1.0885 1.0911 1.0421 1.0991 1.1099 1.1258 1.1561 2.0432 2.7740 7.3641 5.2888 6.3013 7.5696 1.0587 1.0587 1.0592 1.0592 1.0593 1.0593 1.0591 1.0586 1.0585 1.0367 1.0962 1.0972 1.0597 1.0987 1.1006 1.0566 1.1026 1.1041 1.1048 1.1047 1.1045 1.1047 1.1007 1.0993 1.1081 1.0863 1.0874 1.0868 1.0939 1.0966 1.1004 1.0945 1.0749 0.0005 0.0007 0.0015 0.0014 0.0045 0.0045 0.0052 0.0042 0.0082 0.0165 0.0087 0.0153 0.0380 0.0165 0.0266 0.0439 0.0250 0.0297 0.0305 0.0621 0.0760 0.0902 0.1529 0.0357 0.1556 0.1723 0.2989 0.2461 0.3468 0.3585 0.3046 0.3991 0.4776 0.4433 0.4295 0.5100 1.0350 0.9240 0.4317 1.4482 0.3571 0.8276 1.9648 1.8997 0.3236 0.3279 0.3374 0.4146 0.3580 0.4101 1.7268 0.7421 1.9907 0.4299 0.5491 0.4972 2.0777 0.8261 0.5653 0.8844 4.1021 0.6815 0.6267 0.7489 4.1015 2.7971 0.7623 0.6658 0.7880 2.9287 2.3725 0.6678 1.8360 2.1159 2.0430 1.8618 1.7935 1.6712 1.4532 1.4856 1.6998 1.8256 2.3904 1.2762 1.1608 1.5963 1.4968 0.9219 1.0846 1.3052 1.0900 1.2349 1.1700 1.7080 1.1946 1.2188 1.1021 1.5613 1.0510 1.0358 1.2960 1.0435 2.2848 1.0947 1.1054 1.1077 1.3640 1.4754 1.6126 1.8421 1.7810 1.7727 2.1428 1.8624 1.3895 3.4422 6.3808 3.0504 2.8878 1.3498 1.3499 1.3499 1.3538 1.3559 1.3775 1.3904 1.4023 1.3411 1.4209 1.4426 1.4694 1.5113 2.6958 3.8823 10.9921 7.9677 9.9311 12.3535 5.4245 5.4253 5.4349 5.4370 5.4464 5.4551 5.4703 5.4842 5.4945 5.3948 5.7431 5.7602 5.5766 5.7856 5.8190 5.6024 5.8597 5.9083 5.9536 5.9906 6.0182 6.0385 6.1057 6.1051 6.1692 6.1959 6.2582 6.2733 6.3670 6.4277 6.4882 6.5563 8.0507 0.0893 0.0579 0.0691 0.0009 0.0719 2.6482 0.0012 1.4291 0.0005 0.2791 0.4307 0.2556 0.2146 0.8583 0.0254 0.7545 0.0546 0.3452 0.0019 3.3899 2.6401 2.5648 0.1210 0.0010 1.8144 5.5488 9.3193 6.6510 3.7246 0.7876 10.7676 8.8005 0.0339 0.1211 2.7137 0.0186 0.0581 0.3870 0.0032 7.4800 37.3330 5.5392 8.9277 37.2163 19.4812 0.0251 6.7339 22.8407 1.5329 2.6409 6.0508 70.4202 5.7913 0.0534 75.4547 0.6015 12.1389 16.8647 0.5699 4.9262 6.7252 2.7957 0.1488 1.8352 125.0966 1.4397 0.9753 0.3751 4.6441 49.2630 6.7447 0.0130 33.6615 16.4628 4.0225 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