Gaussian 09 GINC-KIMIK2079 CBGUSER 000162514 EM64L-G09RevD.01 5-Sep-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 378.2717999999997 0 1 AuxInfo=1/0/N:30,29,15,28,27,20,26,24,16,17,19,22,11,10,8,9,13,12,6,21,25,23,7,14,18,5,4,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1/rA:59OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s23;s2s4;s25;s24;s26;s27;s28;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s24;s24;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15002.inp" -scrdir="/scratch/" chk=000162514.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000162514 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R61 R62 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 21 22 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 18 23 21 25 23 25 6 10 15 7 8 31 9 12 13 32 33 11 16 11 34 35 36 37 14 17 14 19 18 38 39 40 20 41 20 42 21 22 43 44 22 45 24 27 46 47 26 28 48 49 29 50 51 30 52 53 54 55 56 57 58 59 1.3667 1.4054 1.3637 1.4068 1.2237 1.2236 1.4862 1.4717 1.4668 1.5324 1.5457 1.1012 1.4087 1.4182 1.5124 1.0981 1.0954 1.5034 1.3981 1.5258 1.0987 1.0973 1.0967 1.0976 1.481 1.4066 1.4118 1.4033 1.4064 1.0937 1.0958 1.0964 1.3893 1.0869 1.3954 1.0839 1.398 1.3913 1.087 1.0864 1.3901 1.0863 1.5127 1.5265 1.0958 1.0955 1.5127 1.5265 1.0958 1.0955 1.5198 1.0967 1.0967 1.52 1.0966 1.0966 1.0946 1.0947 1.0946 1.0944 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 A111 A112 A113 18 21 6 6 10 5 5 5 7 7 8 6 6 9 6 6 6 13 13 32 7 7 11 5 5 5 11 11 34 9 9 9 10 10 36 7 7 14 8 8 14 12 12 13 5 5 5 38 38 39 9 9 20 12 12 20 1 1 14 13 13 22 16 16 17 2 2 18 19 19 21 1 1 3 23 23 23 27 27 46 2 2 4 25 25 25 28 28 48 24 24 24 29 29 50 26 26 26 30 30 52 27 27 27 54 54 55 28 28 28 57 57 58 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 23 25 10 15 15 7 8 31 8 31 31 9 12 12 13 32 33 32 33 33 11 16 16 11 34 35 34 35 35 10 36 37 36 37 37 14 17 17 14 19 19 13 18 18 38 39 40 39 40 40 20 41 41 20 42 42 14 21 21 22 43 43 17 44 44 18 22 22 21 45 45 3 24 24 27 46 47 46 47 47 4 26 26 28 48 49 48 49 49 29 50 51 50 51 51 30 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 114.038 114.1482 109.8628 112.2616 109.0081 112.9462 111.4846 108.8311 108.7716 105.8539 108.7288 120.0775 119.4205 120.4336 111.4193 110.8885 110.1887 108.2806 108.2759 107.6651 120.6653 119.9035 119.3522 110.1337 110.8165 110.6627 110.4142 107.6514 107.0713 112.6116 109.8921 108.186 108.7358 109.6028 107.6948 119.4803 118.0059 122.4933 119.5177 119.7338 120.7184 118.998 123.3025 117.6993 111.4832 112.18 110.5832 108.827 105.3789 108.1062 120.1746 120.4361 119.3876 121.3315 122.8328 115.7039 122.8886 115.6663 121.2828 120.3532 120.4356 119.2102 120.1359 119.9449 119.9081 120.7758 119.0078 120.2138 119.7017 119.7089 120.5882 125.4362 109.159 125.4048 111.9337 107.9786 108.1945 109.7747 109.8267 109.0656 125.3274 109.2723 125.4003 111.9357 107.9787 108.1503 109.7751 109.8674 109.0652 111.5191 109.9097 109.9685 109.35 109.2179 106.7546 111.5142 109.9288 109.9706 109.3406 109.211 106.7546 110.9881 110.9995 110.2713 108.3148 108.0844 108.0768 110.2673 110.9957 110.9911 108.0781 108.0877 108.3154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 23 23 18 18 25 25 21 21 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 5 5 8 8 31 31 5 5 5 7 7 7 31 31 31 6 6 12 12 6 6 9 9 6 6 32 32 33 33 7 7 7 16 16 16 7 7 11 11 5 5 5 34 34 34 35 35 35 7 7 17 17 7 7 14 14 8 8 19 19 8 8 14 14 12 12 13 13 9 9 41 41 12 12 42 42 1 1 14 14 13 13 43 43 2 2 18 18 1 1 1 3 3 3 23 23 23 46 46 46 47 47 47 2 2 2 4 4 4 25 25 25 48 48 48 49 49 49 24 24 24 50 50 50 51 51 51 26 26 26 52 52 52 53 53 53 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 18 18 23 23 21 21 25 25 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 14 21 3 24 18 22 4 26 7 8 31 7 8 31 11 34 35 11 34 35 38 39 40 38 39 40 9 12 9 12 9 12 13 32 33 13 32 33 13 32 33 11 16 11 16 14 17 14 17 14 19 14 19 14 19 10 36 37 10 36 37 20 41 20 41 9 36 37 9 36 37 9 36 37 13 18 13 18 20 42 20 42 12 18 12 18 22 43 22 43 1 21 1 21 17 44 17 44 16 44 16 44 2 22 2 22 21 45 21 45 19 45 19 45 27 46 47 27 46 47 29 50 51 29 50 51 29 50 51 28 48 49 28 48 49 30 52 53 30 52 53 30 52 53 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58 59 -89.9953 85.4227 -0.0123 179.9997 90.608 -89.9885 -0.0199 179.9987 50.8553 173.6874 -66.3912 172.3269 -64.8409 55.0804 -66.6383 55.8302 174.4526 169.9619 -67.5697 51.0527 66.9717 -55.3704 -176.141 -171.0687 66.5893 -54.1813 -20.3209 162.6736 -144.6509 38.3436 98.6659 -78.3396 -178.2256 -57.5382 61.5654 -53.0355 67.652 -173.2444 61.7926 -177.5199 -58.4164 4.8255 -178.4283 -178.1996 -1.4535 -3.3004 178.3041 179.705 1.3095 36.2797 -145.7003 -85.9252 92.0947 157.6096 -24.3705 -19.1951 -140.5766 102.0947 164.041 42.6595 -74.6692 0.9386 -178.586 177.7276 -1.797 49.7215 171.7589 -70.7575 -72.9838 49.0537 166.5372 170.456 -67.5066 49.977 -17.818 162.0557 160.5024 -19.6239 -0.6826 174.9637 -179.0266 -3.3802 0.0151 -179.8656 -177.9849 2.1343 -179.6157 0.7403 -1.6199 178.736 -6.0454 178.7877 173.8299 -1.3371 -0.3081 -179.091 179.2215 0.4386 0.1887 178.9721 -175.7518 3.0316 3.8997 -175.4966 179.3977 0.0013 0.2308 -179.367 179.8792 0.2815 -178.8343 0.7599 0.5727 -179.8332 178.9949 58.0564 -59.8579 -0.9931 -121.9315 120.1541 -178.6272 59.9322 -57.3136 -58.7349 179.8245 62.5788 61.1737 -60.2668 -177.5126 178.9874 58.0471 -59.843 -0.994 -121.9344 120.1756 -178.6273 59.9342 -57.3242 -58.7332 179.8283 62.5699 61.2005 -60.238 -177.4964 -60.1769 60.3384 -179.9203 61.5881 -177.8966 -58.1553 178.074 -61.4107 58.3306 -179.9282 60.334 -60.1814 -58.1488 -177.8866 61.598 58.3279 -61.4098 178.0748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 347 354 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= 28441 NPrTT= 144633 LenC2= 22883 LenP2D= 68175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 2.65D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 347 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00054 0.00185 0.00218 0.00287 0.00363 0.00422 0.00500 0.00605 0.00694 0.00819 0.00971 0.01160 0.01358 0.01415 0.01533 0.01739 0.01754 0.01804 0.01910 0.01936 0.02053 0.02119 0.02123 0.02158 0.02167 0.02193 0.02202 0.02217 0.02221 0.02641 0.03091 0.03290 0.03490 0.03668 0.03737 0.03755 0.03914 0.04310 0.04397 0.04632 0.04666 0.04894 0.04908 0.05009 0.05192 0.05225 0.05566 0.05568 0.05588 0.05596 0.05599 0.05780 0.06150 0.06474 0.07033 0.07442 0.08222 0.08267 0.08579 0.08853 0.08940 0.09186 0.09442 0.09579 0.09677 0.11491 0.12062 0.12152 0.13080 0.13321 0.14367 0.15498 0.15755 0.15852 0.15918 0.15931 0.15987 0.16000 0.16004 0.16014 0.16019 0.16033 0.16074 0.16087 0.16193 0.16319 0.18094 0.20572 0.21161 0.21505 0.21850 0.22027 0.22176 0.22274 0.22631 0.22929 0.23156 0.23665 0.23893 0.24358 0.24713 0.24834 0.25077 0.25263 0.25336 0.25679 0.26552 0.26839 0.27165 0.28296 0.28897 0.29639 0.29852 0.30101 0.30402 0.30618 0.30997 0.31033 0.31097 0.31919 0.33312 0.33614 0.33821 0.33874 0.33933 0.33971 0.33998 0.34047 0.34052 0.34063 0.34077 0.34091 0.34102 0.34131 0.34152 0.34188 0.34219 0.34279 0.34285 0.34292 0.34299 0.34330 0.34376 0.34656 0.35156 0.35171 0.35222 0.35247 0.35380 0.35597 0.36493 0.37720 0.38040 0.39330 0.40566 0.41997 0.43033 0.43741 0.44687 0.45108 0.45439 0.45781 0.46210 0.46617 0.46847 0.48959 0.50160 0.52936 0.92335 0.93317 RFO step: Lambda=-7.90236207D-09. 1 2 3 0.00176386 0.00000327 0.00000000 0.00000254 0.00000000 0.00000000 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 R61 R62 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 A110 A111 A112 A113 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 D157 D158 D159 D160 D161 D162 2.70017 2.70651 2.69542 2.70127 2.34579 2.34660 2.80889 2.80618 2.79459 2.89615 2.92843 2.12766 2.67585 2.70387 2.86996 2.09509 2.08460 2.87218 2.67732 2.90132 2.11775 2.08863 2.09228 2.09312 2.81432 2.68351 2.70277 2.66619 2.68126 2.08377 2.11591 2.08615 2.66370 2.07322 2.66464 2.06531 2.66607 2.66643 2.07021 2.07048 2.65320 2.06676 2.86468 2.91468 2.09004 2.09786 2.86588 2.91623 2.09770 2.08864 2.91543 2.08881 2.09137 2.91522 2.09138 2.08899 2.09086 2.09109 2.08778 2.08784 2.09123 2.09068 2.05348 2.07016 1.94498 1.96185 1.94322 1.96578 1.95578 1.91775 1.87102 1.87722 1.87208 2.12964 2.05513 2.09825 1.91182 1.88309 1.93982 1.94596 1.90801 1.87513 2.09449 2.08623 2.10241 1.91662 1.94868 1.88757 1.91735 1.91948 1.87343 1.94141 1.92269 1.91084 1.92186 1.89466 1.87078 2.07116 2.08013 2.12975 2.06265 2.11820 2.10206 2.06298 2.16736 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0.00026 0.00026 -0.00007 -0.00012 -0.00003 -0.00008 -0.00006 -0.00011 0.00008 0.00007 0.00006 0.00001 0.00000 -0.00001 0.00007 0.00007 0.00005 -0.00019 -0.00015 -0.00014 -0.00010 0.00010 0.00014 0.00005 0.00009 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00029 0.00034 0.00037 0.00025 0.00030 0.00033 0.00004 0.00005 0.00008 0.00009 -0.00016 -0.00021 -0.00022 -0.00015 -0.00019 -0.00020 -0.00014 -0.00019 -0.00020 -0.00006 -0.00007 -0.00010 -0.00011 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00004 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00006 0.00003 0.00004 0.00002 0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00004 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00088 -0.00091 -0.00089 -0.00088 -0.00091 -0.00090 0.00005 0.00005 0.00005 0.00009 0.00008 0.00008 0.00007 0.00007 0.00007 -0.00340 -0.00369 -0.00352 -0.00341 -0.00369 -0.00353 -0.00085 -0.00090 -0.00087 -0.00062 -0.00067 -0.00064 -0.00075 -0.00081 -0.00077 0.00010 0.00009 0.00010 0.00010 0.00009 0.00010 0.00011 0.00010 0.00011 0.00043 0.00041 0.00041 0.00046 0.00043 0.00043 0.00042 0.00040 0.00039 2.70019 2.70651 2.69539 2.70131 2.34581 2.34661 2.80890 2.80619 2.79460 2.89614 2.92841 2.12766 2.67584 2.70386 2.86995 2.09510 2.08460 2.87218 2.67732 2.90132 2.11775 2.08863 2.09229 2.09311 2.81432 2.68351 2.70275 2.66620 2.68125 2.08378 2.11591 2.08615 2.66370 2.07322 2.66463 2.06532 2.66608 2.66641 2.07022 2.07048 2.65321 2.06676 2.86464 2.91469 2.09004 2.09786 2.86584 2.91618 2.09767 2.08870 2.91543 2.08881 2.09137 2.91521 2.09137 2.08900 2.09086 2.09109 2.08778 2.08784 2.09122 2.09068 2.05345 2.07013 1.94494 1.96187 1.94328 1.96572 1.95577 1.91776 1.87104 1.87727 1.87208 2.12966 2.05512 2.09824 1.91183 1.88309 1.93980 1.94595 1.90803 1.87513 2.09451 2.08622 2.10240 1.91662 1.94867 1.88758 1.91735 1.91948 1.87342 1.94142 1.92267 1.91086 1.92183 1.89471 1.87076 2.07115 2.08015 2.12973 2.06264 2.11822 2.10205 2.06298 2.16736 2.05277 1.93551 1.97295 1.90428 1.88551 1.87471 1.88780 2.10478 2.08068 2.09765 2.10191 2.08689 2.09385 2.12688 2.04022 2.11609 2.11355 2.08264 2.08699 2.09472 2.09746 2.09096 2.09657 2.07640 2.10708 2.07259 2.12756 2.08267 2.14682 1.90421 2.23202 1.97559 1.90002 1.86531 1.94933 1.92281 1.84431 2.14928 1.90409 2.22981 1.97469 1.87094 1.89797 1.92035 1.94899 1.84478 1.95054 1.90325 1.90864 1.92551 1.92114 1.85205 1.95117 1.90658 1.90484 1.91925 1.92679 1.85250 1.93984 1.94394 1.93792 1.87920 1.87993 1.88017 1.93766 1.94093 1.94323 1.87967 1.88022 1.87929 -1.38763 1.75315 -0.06704 3.05883 1.21690 -2.00900 0.12408 -3.02196 0.78271 2.89406 -1.30971 2.97813 -1.19370 0.88572 -1.16889 0.96223 3.01956 2.90863 -1.24344 0.81389 1.10134 -1.01918 -3.12033 -2.98552 1.17714 -0.92401 -0.19981 2.92204 -2.35892 0.76294 1.91585 -1.24548 3.06194 -1.09990 0.95167 -1.05605 1.06529 3.11686 0.95584 3.07718 -1.15444 -0.01146 3.11838 -3.13284 -0.00300 -0.02656 -3.09922 3.09567 0.02301 0.66282 -2.45339 -1.42023 1.74674 2.79223 -0.32398 -0.34239 -2.47847 1.75165 2.81106 0.67498 -1.37808 -0.01688 3.13854 3.11291 -0.01486 0.91451 3.05108 -1.18907 -1.23514 0.90143 2.94446 2.98973 -1.15689 0.88615 -0.44015 2.71475 2.63046 -0.49783 -0.02357 3.08285 -3.09383 0.01260 0.09273 -3.06129 -3.07400 0.05517 3.11269 -0.02782 -0.00295 3.13972 -0.08301 3.05944 3.07182 -0.06892 0.01644 -3.11403 -3.13911 0.01360 0.00406 3.13458 -3.10222 0.02830 -0.05470 -3.11048 3.08608 0.03030 -0.03718 3.13374 3.10334 -0.00894 -3.03301 0.08003 0.02375 3.13679 2.89505 0.71621 -1.26821 -0.26326 -2.44209 1.85667 3.06961 0.93616 -1.08193 -1.06169 3.08805 1.06996 0.98235 -1.15109 3.11400 -2.79763 1.36538 -0.62144 0.33925 -1.78092 2.51545 -3.07066 1.08429 -0.93408 -0.97854 -3.10679 1.15803 1.06430 -1.06394 -3.08231 -1.05960 1.03585 3.13124 1.06103 -3.12670 -1.03131 3.09913 -1.08860 1.00679 -3.13150 1.05913 -1.03670 -1.01055 -3.10311 1.08425 1.02771 -1.06485 3.12251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.013907 0.001764 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.895000e-08 Optimization completed on the basis of negligible forces. -- 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 R61 R62 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 21 22 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 18 23 21 25 23 25 6 10 15 7 8 31 9 12 13 32 33 11 16 11 34 35 36 37 14 17 14 19 18 38 39 40 20 41 20 42 21 22 43 44 22 45 24 27 46 47 26 28 48 49 29 50 51 30 52 53 54 55 56 57 58 59 1.4289 1.4322 1.4264 1.4295 1.2413 1.2418 1.4864 1.485 1.4788 1.5326 1.5497 1.1259 1.416 1.4308 1.5187 1.1087 1.1031 1.5199 1.4168 1.5353 1.1207 1.1053 1.1072 1.1076 1.4893 1.42 1.4302 1.4109 1.4189 1.1027 1.1197 1.1039 1.4096 1.0971 1.4101 1.0929 1.4108 1.411 1.0955 1.0957 1.404 1.0937 1.5159 1.5424 1.106 1.1101 1.5166 1.5432 1.1101 1.1053 1.5428 1.1054 1.1067 1.5427 1.1067 1.1054 1.1064 1.1066 1.1048 1.1048 1.1066 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A110 A111 A112 A113 18 21 6 6 10 5 5 5 7 7 8 6 6 9 6 6 6 13 13 32 7 7 11 5 5 5 11 11 34 9 9 9 10 10 36 7 7 14 8 8 14 12 12 13 5 5 5 38 38 39 9 9 20 12 12 20 1 1 14 13 13 22 16 16 17 2 2 18 19 19 21 1 1 3 23 23 23 27 27 46 2 2 4 25 25 25 28 28 48 24 24 24 29 29 50 26 26 26 30 30 52 27 27 27 54 54 55 28 28 28 57 57 58 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 23 25 10 15 15 7 8 31 8 31 31 9 12 12 13 32 33 32 33 33 11 16 16 11 34 35 34 35 35 10 36 37 36 37 37 14 17 17 14 19 19 13 18 18 38 39 40 39 40 40 20 41 41 20 42 42 14 21 21 22 43 43 17 44 44 18 22 22 21 45 45 3 24 24 27 46 47 46 47 47 4 26 26 28 48 49 48 49 49 29 50 51 50 51 51 30 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 117.6557 118.6115 111.4392 112.4057 111.3385 112.631 112.0581 109.8787 107.2014 107.5567 107.2621 122.0196 117.7502 120.2206 109.5393 107.893 111.1434 111.4953 109.3211 107.4372 120.0053 119.532 120.4593 109.8141 111.6512 108.1496 109.8561 109.9781 107.3394 111.2345 110.1621 109.4832 110.1143 108.5563 107.1876 118.6686 119.1828 122.0257 118.1811 121.3638 120.4389 118.1998 124.1809 117.6151 110.8976 113.0414 109.1079 108.0312 107.4118 108.1627 120.5939 119.215 120.1863 120.4315 119.5718 119.966 121.8613 116.8963 121.2424 121.0972 119.3272 119.5756 120.0188 120.1759 119.8023 120.1236 118.9693 120.7278 118.7508 121.899 119.3291 123.0039 109.1021 127.8869 113.1936 108.8621 106.875 111.6875 110.1691 105.6723 123.1441 109.0981 127.7572 113.1382 107.1939 108.7487 110.0184 111.6742 105.7061 111.7583 109.0481 109.3569 110.3233 110.0731 106.1149 111.7964 109.2385 109.1363 109.9612 110.3978 106.1433 111.1458 111.3798 111.0344 107.67 107.7119 107.7258 111.0192 111.2059 111.3401 107.6968 107.7301 107.6754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 D158 D159 D160 D161 23 23 18 18 25 25 21 21 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 5 5 8 8 31 31 5 5 5 7 7 7 31 31 31 6 6 12 12 6 6 9 9 6 6 32 32 33 33 7 7 7 16 16 16 7 7 11 11 5 5 5 34 34 34 35 35 35 7 7 17 17 7 7 14 14 8 8 19 19 8 8 14 14 12 12 13 13 9 9 41 41 12 12 42 42 1 1 14 14 13 13 43 43 2 2 18 18 1 1 1 3 3 3 23 23 23 46 46 46 47 47 47 2 2 2 4 4 4 25 25 25 48 48 48 49 49 49 24 24 24 50 50 50 51 51 51 26 26 26 52 52 52 53 53 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 18 18 23 23 21 21 25 25 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 14 21 3 24 18 22 4 26 7 8 31 7 8 31 11 34 35 11 34 35 38 39 40 38 39 40 9 12 9 12 9 12 13 32 33 13 32 33 13 32 33 11 16 11 16 14 17 14 17 14 19 14 19 14 19 10 36 37 10 36 37 20 41 20 41 9 36 37 9 36 37 9 36 37 13 18 13 18 20 42 20 42 12 18 12 18 22 43 22 43 1 21 1 21 17 44 17 44 16 44 16 44 2 22 2 22 21 45 21 45 19 45 19 45 27 46 47 27 46 47 29 50 51 29 50 51 29 50 51 28 48 49 28 48 49 30 52 53 30 52 53 30 52 53 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58 -79.5414 100.4084 -3.8373 175.2621 69.7555 -115.0738 7.1108 -173.1437 44.8345 165.8075 -75.0504 170.6196 -68.4074 50.7348 -66.9666 55.1378 173.0146 166.6603 -71.2353 46.6415 63.0876 -58.4092 -178.7964 -171.0726 67.4306 -52.9566 -11.4445 167.4275 -135.1543 43.7176 109.7734 -71.3546 175.4319 -63.0239 54.5233 -60.5077 61.0365 178.5838 54.7612 176.3054 -66.1474 -0.6462 178.6782 -179.4908 -0.1665 -1.5275 -177.5801 177.3657 1.313 37.9759 -140.5687 -81.3743 100.0811 159.9824 -18.5622 -19.6344 -142.0258 100.3407 161.0476 38.6562 -78.9773 -0.9692 179.8224 178.3521 -0.8564 52.4066 174.8257 -68.1164 -70.76 51.659 168.717 171.3067 -66.2743 50.7837 -25.2151 155.5479 150.7197 -28.5172 -1.3493 176.636 -177.2639 0.7214 5.3129 -175.3995 -176.1285 3.1591 178.3421 -1.596 -0.1699 179.8919 -4.7565 175.2959 176.0024 -3.9452 0.9405 -178.423 -179.8587 0.7778 0.235 179.6008 -177.7424 1.6234 -3.1319 -178.2166 176.8182 1.7335 -2.128 179.5507 177.81 -0.5113 -173.7803 4.585 1.3603 179.7256 165.9243 41.088 -72.6118 -15.0328 -139.8691 106.4312 175.8725 53.6352 -61.9932 -60.8351 176.9276 61.2992 56.2803 -65.957 178.4146 -160.0974 78.442 -35.4038 19.6331 -101.8274 144.3267 -175.887 62.1766 -53.4693 -56.0308 -177.9671 66.387 61.0229 -60.9134 -176.5593 -60.7165 59.3445 179.401 60.7869 -179.152 -59.0956 177.5611 -62.3779 57.6785 -179.4467 60.66 -59.4217 -57.9265 -177.8198 62.0985 58.8595 -61.0338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2717999999997 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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 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 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AuxInfo=1/0/N:30,29,15,28,27,20,26,24,16,17,19,22,11,10,8,9,13,12,6,21,25,23,7,14,18,5,4,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1/rA:59OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s23;s2s4;s25;s24;s26;s27;s28;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s24;s24;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2425776 0.0909987 0.0746352 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= 337 338 338 339 339 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 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 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 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 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 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 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 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 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= 28441 NPrTT= 144633 LenC2= 22898 LenP2D= 68167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.07D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 337 337 337 337 337 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1323.33702063346 -1323.53486085619 -0.197840222736 -1323.63201683371 -0.097155977521 -1322.90047069780 0.731546135909 -1323.92239664272 -1.021925944913 -1323.97403270834 -0.051636065621 -1323.97898826833 -0.004955559992 -1323.97914057477 -0.000152306437 -1323.97920925700 -0.000068682230 -1323.97922361077 -0.000014353776 -1323.97943511323 -0.000211502460 -1323.97945601204 -0.000020898809 -1323.97944876686 0.000007245182 -1323.97945666754 -0.000007900680 -1323.97945697380 -0.000000306261 -1323.97945697484 -0.000000001036 -1323.97945697520 -0.000000000361 -1323.97945697510 0.000000000102 -1323.97945697518 -0.000000000087 -1323.97945698 19 1.319058692211e+03 -8.972598122746e+03 3.386324614249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407456 IEndB= 407456 NGot= 402653184 MDV= 402390891 LenX= 402390891 LenY= 402262286 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. -5.94501890e-02 -4.21230488e-01 3.18181635e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010106147 -0.026819032 -0.012098798 0.030329532 -0.010828863 0.004629282 -0.011631127 0.013547505 0.022197450 -0.017588254 0.011952972 -0.020466377 -0.002595883 0.000279026 -0.004780325 0.003206275 0.006898039 -0.015615506 -0.009422545 0.003461171 0.006319159 0.001955902 -0.005055231 0.005038859 -0.002280507 0.006291184 0.000662416 -0.002594543 -0.002072531 -0.012718058 -0.000791266 -0.000914339 0.003815226 0.003054716 0.003195256 0.002823957 -0.007148817 0.008077969 0.000544519 -0.004556710 -0.005728940 -0.003144502 -0.000633179 0.009424765 -0.005971578 -0.005069774 -0.007164703 -0.002609971 0.008297131 -0.005273394 -0.008948561 -0.008221360 0.032272753 0.006931082 -0.005880590 -0.000887421 0.000877131 0.003331846 -0.004380915 -0.004346134 -0.038961649 0.014759694 0.003576370 0.003603174 0.010198580 0.002900955 0.015778520 -0.030160593 -0.014417439 -0.002507314 0.003597118 0.008450488 0.032757405 -0.011818810 0.011621433 -0.004430112 0.003526325 -0.007233031 -0.000516855 -0.000297753 0.002502458 -0.000061228 0.000888243 -0.002299512 0.001133086 -0.003674499 0.000508544 0.003651439 -0.000081628 -0.000731469 0.004456444 -0.001590815 0.014825938 -0.006781903 -0.000189931 -0.006083971 -0.001905681 0.004466166 0.002336414 0.002498654 -0.007987626 0.011539514 -0.004112348 0.005672390 0.001617358 -0.003485832 -0.006266100 -0.000983583 -0.004432182 0.003061385 -0.003790025 0.004778515 0.004747628 -0.000067780 0.002296484 -0.002980167 0.014511066 -0.005302699 -0.002549376 -0.001972223 -0.006276226 -0.003451229 -0.001473938 0.007317616 0.004082118 0.003492592 -0.003788991 0.004183442 0.001802574 0.002763959 -0.004414292 -0.003642459 0.006171499 0.002026460 0.001496341 0.004878120 0.000646171 -0.007027479 -0.001103528 -0.001406489 -0.008429536 0.000942141 -0.005854505 0.006171741 0.001993541 -0.000666897 0.008388554 -0.005382589 0.001109884 0.002803391 0.001244797 0.004013527 0.004666304 -0.002460312 0.005478778 -0.001892342 -0.003984017 -0.001357493 -0.004707838 -0.002706170 -0.004462138 -0.005781356 0.007102552 -0.000273625 -0.003043302 0.001178052 -0.005618257 0.003937957 0.005499347 0.000866532 -0.004382163 0.002152565 -0.007167343 0.001676486 0.004134732 0.002669853 0.005993698 0.038961649 0.008626185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1324.00222678588 -1324.00221603278 0.000010753096 -1324.00222358088 -0.000007548098 -1324.00249041476 -0.000266833882 -1324.00250412734 -0.000013712581 -1324.00249969774 0.000004429599 -1324.00250438471 -0.000004686965 -1324.00250458100 -0.000000196287 -1324.00250458291 -0.000000001917 -1324.00250458310 -0.000000000189 -1324.00250458312 -0.000000000015 -1324.00250458312 -0.000000000005 -1324.00250458 12 1.317428710529e+03 -8.936186302028e+03 3.369223416403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407456 IEndB= 407456 NGot= 402653184 MDV= 402390891 LenX= 402390891 LenY= 402262286 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 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 -18.811630 -18.811133 -18.767986 -18.765837 -13.991585 -10.034435 -10.032723 -9.971423 -9.969935 -9.933798 -9.925721 -9.920522 -9.919332 -9.916634 -9.916513 -9.915576 -9.914613 -9.911526 -9.911187 -9.910995 -9.910582 -9.901730 -9.900620 -9.900364 -9.899670 -9.899462 -9.898213 -9.896976 -9.888031 -9.887808 -1.018430 -1.007859 -0.947083 -0.939254 -0.847928 -0.800259 -0.775373 -0.738808 -0.730823 -0.725341 -0.710356 -0.697449 -0.683152 -0.667042 -0.653288 -0.645218 -0.635636 -0.608896 -0.590319 -0.578357 -0.562440 -0.558005 -0.547443 -0.531997 -0.523017 -0.510435 -0.496833 -0.485472 -0.457786 -0.451871 -0.447756 -0.446036 -0.436836 -0.432921 -0.428689 -0.424422 -0.418509 -0.413692 -0.407381 -0.398205 -0.394125 -0.388964 -0.382853 -0.380796 -0.379919 -0.375897 -0.369962 -0.366071 -0.359688 -0.357665 -0.351436 -0.344607 -0.341568 -0.337948 -0.335176 -0.330154 -0.329086 -0.325517 -0.322234 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1.227196 1.254045 1.271924 1.280585 1.293614 1.304233 1.308019 1.333629 1.375765 1.402701 1.411655 1.425431 1.440223 1.475455 1.498258 1.644034 1.698190 1.708113 1.772195 1.807918 22.311409 22.390239 22.398823 22.463790 22.540255 22.541202 22.542168 22.566305 22.586227 22.593313 22.612362 22.625626 22.632832 22.642844 22.655005 22.656953 22.662604 22.669084 22.694038 22.713381 22.718550 22.743726 22.755786 22.808768 22.830859 31.569935 41.532465 41.541065 41.552960 41.572717 29.114865 29.114980 29.116415 29.116491 22.048998 15.957251 15.957450 15.953965 15.954835 15.957774 15.952195 15.953384 15.958048 15.952957 15.955728 15.955904 15.953877 15.957123 15.952227 15.954102 15.953820 15.955081 15.955142 15.954267 15.958792 15.958861 15.953655 15.955912 15.957685 15.957706 2.451538 2.544140 2.778659 2.847634 1.665930 1.555311 1.534458 1.513639 1.447509 1.431551 1.556932 1.589046 1.638967 1.610609 1.546612 1.558279 1.587631 1.537356 1.651577 1.535275 1.541078 1.545586 1.493035 1.444719 1.499044 1.563512 1.620011 1.432579 1.263012 1.426105 1.438857 1.350520 1.233577 1.177874 1.113777 1.082458 1.402878 1.941499 1.846005 1.327957 1.258129 1.473217 1.310239 1.245003 1.343129 1.128364 1.226835 1.270050 1.511251 1.323831 1.374927 1.645982 1.304540 1.383786 1.353350 1.220021 1.414641 1.385764 1.375014 1.272149 1.415112 1.557520 1.444527 1.241363 1.290692 1.458839 1.130175 1.094529 1.670403 1.770353 2.035757 2.164136 1.351742 2.351870 2.307370 1.548459 1.352994 1.328090 1.653978 1.462604 2.094155 2.220080 1.754464 1.514076 1.550650 2.397453 1.456005 1.319127 1.264103 1.131802 1.368134 1.261545 1.495136 1.677105 1.271309 1.247271 1.442838 1.676806 1.288390 1.315350 1.252604 1.400850 1.227167 1.156802 1.272863 0.972885 1.139258 1.443982 1.485324 1.353256 1.282249 1.303222 1.381270 1.221828 1.376213 1.139564 1.012714 1.332175 1.458270 1.513884 1.388295 1.328079 1.585883 1.492130 1.283139 1.533881 1.741103 1.418552 1.458712 1.460778 1.699269 1.497688 1.534778 1.488832 1.572104 1.471529 1.600167 1.403878 1.535837 1.497561 1.688974 1.415839 1.534841 1.295640 1.243131 1.446366 1.483962 1.446108 1.413328 1.524664 1.668889 1.517766 1.401976 1.559674 1.578268 1.812927 1.642005 1.484413 1.638423 1.763993 1.674964 1.640936 1.674583 1.657599 1.814287 1.910896 1.947913 1.926928 2.052823 1.802728 2.034967 1.762438 1.928799 1.695420 1.893069 2.041113 1.807392 2.166765 1.980744 1.971987 2.050636 2.002969 2.147059 2.085131 2.325615 2.066702 1.823608 2.122808 2.112575 2.125333 2.048932 2.376999 2.306758 2.049257 2.419643 2.352805 2.287127 2.128550 2.198377 2.136740 2.278209 1.853614 2.140283 1.858213 2.165428 2.171001 2.260407 2.350450 2.189213 2.213406 2.509742 2.709243 2.500421 2.716070 2.609622 2.393032 2.655807 2.165309 2.430147 2.253632 2.284411 2.277673 2.284670 2.295631 2.332877 2.193864 2.466847 2.367703 2.474941 2.432990 2.604418 2.860956 2.882960 2.709870 2.589667 2.800247 2.715798 2.628012 2.821435 2.828107 2.768733 2.975661 2.941159 3.003801 2.917552 3.006802 2.957284 2.849539 2.913445 2.915784 2.769652 2.914839 2.904940 2.841118 2.769612 2.850151 2.659181 2.666229 2.625426 2.702411 2.812690 2.603759 2.656853 2.711558 2.667091 2.632396 2.671076 2.657918 2.785985 2.725191 2.736867 2.706052 2.724323 2.773901 2.814826 2.718564 2.719253 2.757915 2.944482 3.074674 3.111259 2.954599 2.966498 2.981679 2.790437 2.930873 3.226744 2.960547 2.865314 2.944905 2.878836 2.977768 3.016242 3.966410 5.173269 5.134567 5.398183 5.472352 57.407185 57.407102 57.407219 57.406463 57.406106 57.410372 57.408978 57.409147 57.406329 57.404172 57.406566 57.394777 57.391629 57.406459 57.398031 57.383964 57.378586 57.395121 57.394083 57.395089 57.401368 57.399169 57.396369 57.385827 57.392791 80.071052 105.845858 105.843374 105.842606 105.839010 1.317428710529D+03 PT58295.900S Tue Sep 5 10:31:33 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85934 0.94038 0.91126 1.25678 1.04594 1.16860 0.43218 0.18899 0.34300 1.13228 0.85933 0.94328 0.90313 1.03049 1.27240 1.16536 0.16821 0.45048 0.33832 1.13251 0.85913 0.97834 0.84712 1.03804 1.27243 1.07920 0.34546 0.39713 0.22737 1.13251 0.85914 0.97831 0.84715 1.28989 1.01647 1.08308 0.38350 0.33287 0.25722 1.15941 0.83080 0.83192 0.78271 0.89907 0.95039 1.16091 0.06159 0.08359 0.32799 1.17432 0.81392 0.72463 0.62549 0.80230 0.88239 0.92549 -0.00521 0.05868 0.15684 1.17432 0.81361 0.74826 0.45584 0.92315 0.86204 0.81823 -0.01818 0.08959 0.10155 1.17420 0.81406 0.72112 0.67994 0.86557 0.89350 0.94162 0.14291 0.16674 0.28709 1.17433 0.81375 0.75290 0.40457 0.91165 0.87222 0.82478 -0.08377 -0.04554 0.05721 1.17429 0.81414 0.73111 0.62402 0.90568 0.83242 0.91461 0.18072 0.08146 0.15546 1.17419 0.81411 0.72420 0.63552 0.88436 0.91931 0.90278 0.15251 0.17877 0.15808 1.17428 0.81370 0.74769 0.47648 0.91630 0.87595 0.83813 -0.13855 0.02305 0.08347 1.17434 0.81369 0.75264 0.42409 0.91189 0.89993 0.78965 -0.07959 -0.22185 0.12409 1.17426 0.81363 0.74703 0.48293 0.90616 0.91297 0.81964 -0.09505 -0.05254 0.19179 1.17423 0.81426 0.73556 0.68791 0.93621 0.89470 0.87377 0.22120 0.16793 0.15843 1.17433 0.81395 0.75083 0.55471 0.93754 0.87816 0.82570 0.13363 0.16902 0.19295 1.17431 0.81392 0.75094 0.55391 0.95950 0.86161 0.82140 0.19068 0.11855 0.15293 1.17425 0.81370 0.76250 0.33081 0.94247 0.79135 0.86435 -0.01461 0.05117 0.18857 1.17432 0.81395 0.74870 0.56938 0.92145 0.92072 0.79882 0.10848 0.18426 0.23017 1.17435 0.81405 0.75175 0.52263 0.92885 0.87941 0.82517 -0.02735 0.18935 0.20791 1.17424 0.81382 0.76552 0.30704 0.77610 0.95302 0.87439 -0.03589 -0.03021 0.15926 1.17432 0.81396 0.75112 0.54175 0.93960 0.90462 0.80193 0.10146 0.11023 0.22031 1.17464 0.81386 0.80732 0.25193 0.75493 0.86718 0.81744 0.13541 0.07926 0.06480 1.17421 0.81413 0.72783 0.63712 0.92482 0.86440 0.91622 0.19627 0.09387 0.15242 1.17465 0.81388 0.80776 0.25646 0.90247 0.74117 0.79594 0.08494 0.14059 0.07999 1.17421 0.81415 0.72809 0.63154 0.85236 0.93255 0.91993 0.08582 0.20801 0.14948 1.17424 0.81431 0.72561 0.58808 0.92921 0.86701 0.88561 0.18983 0.05350 0.11818 1.17424 0.81431 0.72568 0.58697 0.86431 0.93078 0.88638 0.03525 0.20075 0.12627 1.17421 0.81434 0.72580 0.67339 0.91381 0.89091 0.92111 0.20093 0.15579 0.21864 1.17421 0.81435 0.72583 0.67335 0.88177 0.91984 0.92429 0.13879 0.21249 0.22281 0.51739 0.25972 0.51083 0.22869 0.51957 0.25307 0.52019 0.28125 0.52011 0.25685 0.51634 0.27248 0.51426 0.24240 0.51937 0.24358 0.51781 0.28796 0.51656 0.25149 0.52134 0.23640 0.51893 0.20287 0.52011 0.23398 0.52163 0.24693 0.51648 0.23633 0.51120 0.25444 0.51120 0.24681 0.51106 0.25256 0.51101 0.24769 0.51648 0.26123 0.51651 0.26322 0.51674 0.26310 0.51654 0.26222 0.51551 0.27462 0.51560 0.27651 0.51515 0.25903 0.51517 0.25878 0.51552 0.27596 0.51547 0.27492 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.278732 -0.263263 -0.176727 -0.180136 -0.088387 -0.158848 0.031591 -0.686741 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0.29762 0.30256 0.30588 0.30762 0.30906 0.31250 0.31561 0.32084 0.32737 0.33102 0.33353 0.33896 0.34559 0.35068 0.35430 0.35668 0.35805 0.36338 0.36766 0.37326 0.38257 0.38367 0.38547 0.38980 0.39285 0.39772 0.39970 0.40824 0.40990 0.41771 0.42092 0.42348 0.42567 0.43206 0.43827 0.43997 0.45190 0.45290 0.46117 0.46795 0.47285 0.47915 0.49048 0.49552 0.50377 0.50728 0.51263 0.51793 0.52503 0.52797 0.53360 0.54642 0.55295 0.55807 0.56495 0.57669 0.58056 0.59384 0.59822 0.60469 0.61470 0.62585 0.63778 0.64492 0.64935 0.65976 0.67161 0.67538 0.68020 0.68942 0.70896 0.72139 0.75250 0.76096 0.76627 0.77025 0.79775 0.81126 0.82749 0.83064 0.83906 0.85505 0.85889 0.87171 0.87446 0.88683 0.89528 0.90130 0.90876 0.91898 0.92841 0.94568 0.94713 0.95391 0.95974 0.96504 0.97015 0.97678 0.97939 0.98436 0.99178 1.00033 1.00599 1.02089 1.02469 1.03137 1.05026 1.05077 1.05817 1.06787 1.07627 1.07802 1.08419 1.09118 1.10310 1.11447 1.11535 1.12616 1.13743 1.14366 1.14699 1.15615 1.17263 1.17800 1.19894 1.20380 1.21073 1.21588 1.22720 1.25404 1.27192 1.28059 1.29361 1.30423 1.30802 1.33363 1.37576 1.40270 1.41165 1.42543 1.44022 1.47545 1.49826 1.64403 1.69819 1.70811 1.77219 1.80792 22.31141 22.39024 22.39882 22.46379 22.54025 22.54120 22.54217 22.56631 22.58623 22.59331 22.61236 22.62563 22.63283 22.64284 22.65500 22.65695 22.66260 22.66908 22.69404 22.71338 22.71855 22.74373 22.75579 22.80877 22.83086 31.56993 41.53246 41.54106 41.55296 41.57272 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 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 -18.81163 -18.81113 -18.76799 -18.76584 -13.99159 -10.03444 -10.03272 -9.97142 -9.96993 -9.93380 -9.92572 -9.92052 -9.91933 -9.91663 -9.91651 -9.91558 -9.91461 -9.91153 -9.91119 -9.91100 -9.91058 -9.90173 -9.90062 -9.90036 -9.89967 -9.89946 -9.89821 -9.89698 -9.88803 -9.88781 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85928 0.94292 0.92792 1.23901 1.01484 1.17523 0.44140 0.20951 0.37030 1.13237 0.85928 0.94633 0.91246 1.00063 1.26661 1.16075 0.20786 0.45870 0.35373 1.13254 0.85911 0.97991 0.85354 1.03243 1.27369 1.06836 0.33356 0.41186 0.24461 1.13254 0.85912 0.97947 0.85504 1.27181 1.02497 1.07779 0.39373 0.37040 0.22922 1.15941 0.83083 0.82904 0.78364 0.91910 0.94145 1.14521 0.08990 0.09073 0.32549 1.17435 0.81395 0.72327 0.64283 0.79894 0.87887 0.91863 -0.00307 0.05432 0.15801 1.17435 0.81363 0.74803 0.47117 0.91420 0.86105 0.81673 -0.02229 0.08641 0.07326 1.17423 0.81405 0.72054 0.69161 0.86430 0.89130 0.93010 0.14346 0.18583 0.26745 1.17437 0.81378 0.75178 0.43132 0.89956 0.86536 0.82441 -0.08658 -0.04436 0.04474 1.17434 0.81418 0.73050 0.63620 0.91129 0.81519 0.90178 0.19586 0.07554 0.14614 1.17423 0.81413 0.72279 0.65351 0.87906 0.91782 0.88978 0.15270 0.18857 0.14429 1.17431 0.81373 0.74625 0.49715 0.90725 0.86837 0.83737 -0.13072 0.02651 0.06975 1.17437 0.81373 0.75251 0.43621 0.90715 0.90093 0.77733 -0.09042 -0.25531 0.15394 1.17430 0.81367 0.74607 0.50707 0.90106 0.91038 0.80649 -0.10763 -0.08011 0.22098 1.17428 0.81428 0.73415 0.69632 0.93093 0.88769 0.86053 0.21877 0.16660 0.15845 1.17437 0.81399 0.74972 0.57514 0.92223 0.87116 0.82414 0.12851 0.18347 0.18644 1.17436 0.81395 0.75074 0.56963 0.94788 0.85257 0.82094 0.19950 0.12056 0.14980 1.17435 0.81373 0.76070 0.36889 0.91848 0.77257 0.86020 -0.00731 0.02308 0.19260 1.17436 0.81398 0.74864 0.57851 0.91345 0.92411 0.78500 0.12958 0.17219 0.24224 1.17439 0.81411 0.75175 0.53384 0.91296 0.87089 0.82867 -0.00965 0.17999 0.20726 1.17437 0.81387 0.76462 0.35746 0.74772 0.94894 0.85527 -0.02122 -0.07184 0.18974 1.17435 0.81403 0.75059 0.56200 0.92975 0.90774 0.78892 0.09236 0.12069 0.23657 1.17473 0.81386 0.80933 0.27584 0.75595 0.84952 0.80176 0.12917 0.08167 0.06647 1.17424 0.81416 0.72636 0.65128 0.91964 0.86021 0.90788 0.19537 0.08865 0.15103 1.17473 0.81389 0.81028 0.27089 0.87606 0.71517 0.81713 0.07646 0.15773 0.05877 1.17424 0.81418 0.72680 0.64557 0.84611 0.92664 0.91377 0.07006 0.20953 0.15757 1.17428 0.81433 0.72432 0.60621 0.92755 0.85555 0.87638 0.18878 0.05733 0.11743 1.17428 0.81434 0.72463 0.60450 0.84748 0.92549 0.88565 0.04427 0.19716 0.12770 1.17425 0.81438 0.72431 0.68757 0.91089 0.87923 0.91245 0.21074 0.15452 0.21668 1.17425 0.81438 0.72449 0.68645 0.87806 0.91128 0.91315 0.15304 0.21174 0.21664 0.50716 0.27623 0.50649 0.24251 0.51618 0.25475 0.51115 0.29349 0.51675 0.26897 0.51170 0.27889 0.50994 0.25298 0.51569 0.25828 0.50841 0.29994 0.51375 0.25941 0.51652 0.24805 0.51435 0.20340 0.51590 0.24088 0.51671 0.25524 0.51141 0.23709 0.50710 0.25353 0.50416 0.25061 0.50482 0.26242 0.50742 0.24569 0.51180 0.26146 0.51293 0.27613 0.51292 0.27476 0.51190 0.26132 0.51049 0.27910 0.51086 0.28093 0.51081 0.26516 0.51079 0.26513 0.51061 0.28183 0.51079 0.27835 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312775 -0.298715 -0.189622 -0.194083 -0.114794 -0.160078 0.063472 -0.682878 0.325616 -0.401026 -0.536898 0.190035 0.429564 0.107710 -0.642010 -0.429180 -0.399929 0.122691 -0.482059 -0.264206 0.241075 -0.377004 0.241714 -0.488818 0.228888 -0.484495 -0.342154 -0.345504 -0.685018 -0.683495 0.216614 0.250993 0.229078 0.195359 0.214283 0.209411 0.237083 0.226029 0.191655 0.226831 0.235432 0.282252 0.243227 0.228053 0.251499 0.239368 0.245229 0.232753 0.246886 0.226744 0.210940 0.212319 0.226780 0.210406 0.208215 0.224027 0.224086 0.207565 0.210860 0.00000 -6.36003669e-02 -4.08267193e-01 3.95744463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1617 -1.0377 1.0059 1.4542 -147.4173 -159.8937 -187.8637 -3.2666 -0.4893 10.2390 17.6409 5.1645 -22.8054 -3.2666 -0.4893 10.2390 6.8165 13.0327 6.3920 -2.3763 -10.0883 40.7324 -28.5654 -11.8219 13.2831 -12.9544 -12865.8185 -4488.7466 -1408.5594 329.9706 -3.6599 135.0289 6.3773 159.0386 -25.9183 -3002.6558 -2580.9195 -988.0810 73.6546 90.7455 34.7154 0 -1324.0025046 3.22E-9 6.076E-6 13.1155837,3.839706,-16.9552897,-2.4286741,-0.3637702,7.6124305 C01 [X(C25H29N1O4)] -0.0636004 -0.4082672 0.3957445 @ -0.000001509 0.000009325 -0.000020014 -0.000015715 0.000000976 0.000005194 -0.000009616 -0.000001722 0.000011875 -0.000002033 -0.000003967 -0.000018263 -0.000000798 -0.000003765 0.000005602 0.000005383 0.000006701 -0.000004480 -0.000010958 -0.000003483 0.000002834 -0.000007306 -0.000004284 0.000006830 0.000003175 0.000004426 0.000000089 0.000004632 0.000003706 -0.000007039 0.000001352 0.000000738 0.000003956 -0.000000012 0.000001532 0.000002543 0.000002231 -0.000014035 -0.000008602 -0.000007014 0.000006231 -0.000000605 0.000004466 0.000005481 -0.000003560 0.000004692 -0.000004616 -0.000000036 -0.000001124 -0.000012128 -0.000005909 0.000003985 -0.000003983 0.000012342 0.000012479 -0.000000326 0.000001888 -0.000001299 0.000000466 0.000006038 0.000010562 -0.000007017 -0.000006212 -0.000010817 0.000015314 -0.000008244 0.000018508 -0.000011998 -0.000002595 -0.000007226 0.000009893 0.000008641 0.000014908 0.000002971 0.000017251 -0.000015074 0.000018627 0.000011796 0.000000636 -0.000000730 0.000005174 0.000003289 -0.000001826 -0.000013011 0.000001034 0.000001070 0.000005057 -0.000002827 -0.000005002 0.000002248 -0.000002252 0.000001547 0.000003311 0.000000411 -0.000001269 -0.000002302 -0.000004597 0.000001733 -0.000002779 -0.000000013 -0.000001305 0.000001267 -0.000000324 -0.000001036 0.000001608 -0.000000067 -0.000003456 0.000003887 0.000000304 -0.000005361 0.000000616 0.000001467 0.000003093 -0.000004117 0.000000909 0.000001789 -0.000001459 0.000002460 -0.000003691 -0.000001750 -0.000001025 -0.000001792 0.000003260 0.000000307 0.000002210 0.000003671 -0.000002681 -0.000000092 -0.000004521 -0.000001119 -0.000002979 0.000002289 0.000002398 -0.000002143 -0.000003305 -0.000000261 -0.000001546 -0.000002718 0.000001931 0.000000012 0.000002622 -0.000002077 -0.000002948 -0.000006928 0.000005660 -0.000004761 -0.000008896 0.000001412 0.000001623 0.000004118 -0.000000795 0.000003626 0.000001615 -0.000002886 0.000000951 -0.000006834 0.000000352 -0.000005146 0.000002247 0.000000287 0.000001134 0.000004044 0.000000705 0.000002213 0.000003943 0.000000473 0.000002556 0.000004448 0.000000069 0.000001799 0.000000413 0.000001727 0.000004872 -0.000004123 -0.000000777 -0.000000208 -0.000004415 378.2717999999997 AuxInfo=1/0/N:30,29,15,28,27,20,26,24,16,17,19,22,11,10,8,9,13,12,6,21,25,23,7,14,18,5,4,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1/rA:59OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s23;s2s4;s25;s24;s26;s27;s28;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s24;s24;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000162514 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.2717999999997 0 1 AuxInfo=1/0/N:30,29,15,28,27,20,26,24,16,17,19,22,11,10,8,9,13,12,6,21,25,23,7,14,18,5,4,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1/rA:59OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s23;s2s4;s25;s24;s26;s27;s28;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s24;s24;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17543.inp" -scrdir="/scratch/" chk=000162514-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000162514 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000032 0.099229 0.022508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.223983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2925.5316736872 358 836 358 109 109 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 C25H29NO4 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 0 378.2717999999997 AuxInfo=1/0/N:30,29,15,28,27,20,26,24,16,17,19,22,11,10,8,9,13,12,6,21,25,23,7,14,18,5,4,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1/rA:59OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s23;s2s4;s25;s24;s26;s27;s28;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s24;s24;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2425776 0.0909987 0.0746352 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= 28441 NPrTT= 144633 LenC2= 22898 LenP2D= 68167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.07D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 337 337 337 337 337 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1323.39388743497 -1323.57245002086 -0.178562585884 -1323.64706065031 -0.074610629456 -1323.02376876416 0.623291886152 -1323.95822605684 -0.934457292678 -1323.99561808569 -0.037392028857 -1324.00200268365 -0.006384597953 -1324.00224129025 -0.000238606607 -1324.00230321974 -0.000061929486 -1324.00232577042 -0.000022550678 -1324.00250053749 -0.000174767071 -1324.00251754262 -0.000017005125 -1324.00250744936 0.000010093257 -1324.00251873063 -0.000011281271 -1324.00251919331 -0.000000462684 -1324.00251919459 -0.000000001277 -1324.00251919503 -0.000000000435 -1324.00251919512 -0.000000000095 -1324.00251919513 -0.000000000012 -1324.00251920 19 1.317428628137e+03 -8.936185992871e+03 3.369223171852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408052 IEndB= 408052 NGot= 402653184 MDV= 402390295 LenX= 402390295 LenY= 402261690 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= 402652232 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= 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= 2.71D-14 1.00D-09 XBig12= 5.64D+02 1.18D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 2.07D+02 2.55D+00. 177 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 6.81D-01 5.32D-02. 177 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 2.73D-04 9.76D-04. 103 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 2.67D-08 1.10D-05. 13 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 3.63D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 3.36D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 827 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.855 -8.320 297.622 -0.327 36.004 209.285 588.834 -28.274 536.154 -0.253 97.572 418.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT21338.700S Tue Sep 5 12:01:00 2017 -18.81163 -18.81114 -18.76798 -18.76584 -13.99159 -10.03443 -10.03272 -9.97143 -9.96994 -9.93380 -9.92573 -9.92053 -9.91933 -9.91663 -9.91651 -9.91557 -9.91462 -9.91153 -9.91119 -9.91100 -9.91058 -9.90173 -9.90062 -9.90037 -9.89967 -9.89946 -9.89821 -9.89697 -9.88803 -9.88781 -1.01843 -1.00786 -0.94708 -0.93925 -0.84793 -0.80026 -0.77538 -0.73881 -0.73082 -0.72534 -0.71036 -0.69745 -0.68315 -0.66704 -0.65329 -0.64522 -0.63564 -0.60890 -0.59032 -0.57836 -0.56244 -0.55801 -0.54744 -0.53200 -0.52302 -0.51044 -0.49683 -0.48547 -0.45779 -0.45187 -0.44776 -0.44604 -0.43684 -0.43292 -0.42869 -0.42442 -0.41851 -0.41369 -0.40738 -0.39821 -0.39412 -0.38897 -0.38285 -0.38080 -0.37992 -0.37590 -0.36996 -0.36607 -0.35969 -0.35767 -0.35144 -0.34461 -0.34157 -0.33795 -0.33518 -0.33016 -0.32909 -0.32552 -0.32223 -0.31690 -0.31524 -0.31234 -0.30823 -0.30358 -0.30217 -0.29545 -0.29135 -0.29097 -0.28402 -0.27541 -0.27117 -0.26204 -0.24945 -0.23665 -0.23278 -0.21545 -0.21080 -0.19810 -0.16603 -0.06773 -0.05493 -0.04818 -0.03785 -0.02803 -0.00814 0.04243 0.07321 0.07655 0.08054 0.08472 0.08911 0.09033 0.09297 0.10007 0.10541 0.10761 0.11334 0.11510 0.11718 0.12082 0.12443 0.12778 0.13595 0.13989 0.14333 0.14445 0.14707 0.14996 0.15361 0.15503 0.15938 0.16349 0.16428 0.16672 0.16975 0.17260 0.17348 0.17638 0.18172 0.18359 0.18688 0.18991 0.19159 0.19702 0.19870 0.20658 0.21023 0.21184 0.21338 0.21813 0.22205 0.22694 0.22844 0.23183 0.23507 0.23990 0.24323 0.24338 0.25076 0.25673 0.26077 0.26304 0.26729 0.27121 0.27315 0.27572 0.27839 0.28276 0.29003 0.29415 0.29762 0.30255 0.30589 0.30761 0.30906 0.31250 0.31559 0.32083 0.32737 0.33102 0.33352 0.33896 0.34559 0.35069 0.35428 0.35667 0.35805 0.36336 0.36766 0.37326 0.38255 0.38367 0.38546 0.38980 0.39284 0.39771 0.39968 0.40824 0.40990 0.41770 0.42092 0.42348 0.42567 0.43207 0.43826 0.43996 0.45192 0.45289 0.46117 0.46796 0.47284 0.47915 0.49048 0.49552 0.50376 0.50727 0.51263 0.51792 0.52503 0.52797 0.53361 0.54640 0.55294 0.55808 0.56495 0.57668 0.58056 0.59383 0.59820 0.60467 0.61469 0.62585 0.63778 0.64492 0.64932 0.65975 0.67160 0.67539 0.68020 0.68943 0.70897 0.72139 0.75250 0.76097 0.76627 0.77025 0.79776 0.81127 0.82750 0.83065 0.83905 0.85506 0.85889 0.87173 0.87446 0.88683 0.89529 0.90130 0.90876 0.91897 0.92841 0.94569 0.94713 0.95391 0.95974 0.96504 0.97015 0.97678 0.97939 0.98437 0.99179 1.00033 1.00599 1.02088 1.02469 1.03137 1.05026 1.05077 1.05817 1.06786 1.07628 1.07802 1.08418 1.09118 1.10310 1.11447 1.11535 1.12616 1.13742 1.14365 1.14698 1.15615 1.17261 1.17799 1.19893 1.20379 1.21073 1.21588 1.22719 1.25400 1.27192 1.28058 1.29361 1.30423 1.30801 1.33362 1.37576 1.40269 1.41164 1.42542 1.44022 1.47546 1.49826 1.64402 1.69819 1.70811 1.77220 1.80788 22.31141 22.39024 22.39882 22.46379 22.54026 22.54120 22.54217 22.56630 22.58622 22.59331 22.61236 22.62563 22.63283 22.64284 22.65500 22.65695 22.66261 22.66909 22.69404 22.71338 22.71855 22.74372 22.75578 22.80876 22.83086 31.56993 41.53247 41.54106 41.55296 41.57272 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312757 -0.298705 -0.189620 -0.194093 -0.114785 -0.160231 0.063409 -0.682718 0.325565 -0.400985 -0.536902 0.190156 0.429480 0.107488 -0.642059 -0.429124 -0.399887 0.122509 -0.482016 -0.264183 0.241356 -0.377043 0.241784 -0.488876 0.228864 -0.484505 -0.342105 -0.345487 -0.685013 -0.683488 0.216651 0.250965 0.229060 0.195346 0.214291 0.209413 0.237093 0.226040 0.191663 0.226841 0.235436 0.282244 0.243234 0.228053 0.251490 0.239374 0.245230 0.232769 0.246886 0.226735 0.210930 0.212311 0.226782 0.210402 0.208210 0.224020 0.224084 0.207563 0.210859 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.312757 -0.298705 -0.189620 -0.194093 -0.114785 0.056420 0.063409 -0.202693 0.325565 0.008652 -0.090397 0.190156 0.429480 0.107488 0.002484 -0.193688 -0.117643 0.122509 -0.238781 -0.036130 0.241356 -0.125553 0.241784 -0.004272 0.228864 -0.004850 0.095559 0.093606 -0.042381 -0.040982 0.00000 -6.02865726e-02 4.01045028e-01 -4.03391994e-01 3.75854849e+02 -8.32030053e+00 2.97621584e+02 -3.26688525e-01 3.60044443e+01 2.09284623e+02 -4.2827 0.0005 0.0009 0.0011 4.0425 6.0168 11.9368 22.1847 25.2707 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 10.9292 22.1300 25.2681 26.4901 34.6936 36.6749 41.7905 48.6019 62.2779 76.2453 90.0233 93.9841 96.4500 136.5583 143.8048 161.9965 174.7227 187.2579 200.6254 222.0859 226.0436 229.3322 232.2480 248.3555 258.7629 295.1531 306.3285 328.7365 339.6392 344.9647 356.6960 358.2284 370.4926 399.0094 410.9247 435.6112 448.9698 485.5648 493.1522 521.3969 527.1547 536.4215 550.6669 555.6646 575.6721 590.2912 598.1452 623.2024 650.6693 686.6368 691.0966 723.4602 735.6208 736.9060 745.0236 756.1726 766.2106 795.2123 803.2623 815.4210 832.7043 848.0040 857.1988 866.3856 868.3647 888.0424 904.2414 916.9585 923.1948 944.1670 956.6828 978.9061 985.0803 989.5833 999.9752 1028.2502 1040.4086 1051.4876 1063.9226 1066.0131 1070.5127 1074.4415 1087.4835 1099.2809 1101.7957 1104.2660 1112.8151 1124.4765 1125.0916 1139.5825 1145.9661 1161.4865 1185.7039 1191.2940 1202.6409 1218.8476 1220.9343 1224.8435 1227.2925 1232.8870 1241.8633 1264.9257 1280.4101 1281.9563 1287.3075 1292.0515 1297.4847 1302.7113 1315.6653 1334.6609 1344.0867 1359.8883 1360.6107 1368.1363 1372.3673 1380.1717 1393.3438 1395.8540 1411.5205 1435.3765 1438.1477 1439.9336 1441.0489 1449.0690 1454.8482 1468.7395 1470.8690 1473.8170 1473.8869 1475.9007 1479.3224 1479.5513 1480.2586 1483.2089 1485.8535 1486.0622 1579.7810 1598.6804 1600.8919 1610.5059 1679.5094 1683.5516 2790.2195 2848.5491 2864.3483 2974.3889 2975.3200 2976.8017 2979.2767 2979.6784 2981.1671 3001.9081 3002.1891 3033.2074 3034.4016 3034.7484 3037.7106 3039.1499 3052.9069 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