Gaussian 09 GINC-KIMIK2125 CBGUSER 000009120 EM64L-G09RevD.01 16-Apr-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 432.38519999999966 0 1 AuxInfo=1/0/N:35,36,33,34,27,28,31,32,29,30,19,20,15,16,21,22,17,18,13,14,25,26,23,24,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:56C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6;s9;s10;s3s11;s4s12;s5;s6s15;s9;s10;s7;s8;s11;s12;s17;s18;s21s23;s22s24;s19;s20s27;s23;s24;s25;s26;s29;s30;s31s33;s32s34;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7863.inp" -scrdir="/scratch/" chk=000009120.chk nprocshared=8 mem=31GB #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 000009120 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 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R63 R64 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 2 3 5 4 6 7 13 8 14 9 15 10 16 8 19 20 11 17 12 18 13 21 14 22 37 38 16 39 40 23 41 24 42 27 43 28 44 25 45 26 46 25 29 26 30 31 32 28 47 48 33 49 34 50 35 51 36 52 35 53 36 54 55 56 1.4316 1.4171 1.4304 1.417 1.4304 1.4344 1.4146 1.4344 1.4145 1.4365 1.4003 1.4366 1.4004 1.4183 1.4255 1.4255 1.4018 1.4241 1.4017 1.4241 1.3986 1.4089 1.3987 1.4088 1.0882 1.0881 1.3905 1.0864 1.0864 1.4084 1.0884 1.4084 1.0883 1.393 1.0865 1.3931 1.0865 1.4005 1.0908 1.4007 1.0908 1.4042 1.406 1.4042 1.4059 1.4057 1.4056 1.3758 1.0854 1.0854 1.395 1.0882 1.3952 1.0881 1.3947 1.088 1.3947 1.0881 1.391 1.0861 1.3908 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 7 2 2 8 1 1 9 2 2 10 3 3 8 4 4 7 5 5 11 6 6 12 9 9 13 10 10 14 3 3 11 4 4 12 5 5 16 6 6 15 9 9 23 10 10 24 7 7 27 8 8 28 11 11 25 12 12 26 17 17 25 18 18 26 21 21 23 22 22 24 19 19 28 20 20 27 23 23 33 24 24 34 25 25 35 26 26 36 29 29 35 30 30 36 31 31 33 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 3 5 5 4 6 6 7 13 13 8 14 14 9 15 15 10 16 16 8 19 19 7 20 20 11 17 17 12 18 18 13 21 21 14 22 22 11 37 37 12 38 38 16 39 39 15 40 40 23 41 41 24 42 42 27 43 43 28 44 44 25 45 45 26 46 46 25 29 29 26 30 30 23 31 31 24 32 32 28 47 47 27 48 48 33 49 49 34 50 50 35 51 51 36 52 52 35 53 53 36 54 54 33 55 55 34 56 56 119.8156 120.5006 119.6838 119.8311 120.4871 119.6817 120.4464 117.2102 122.3433 120.4409 117.2257 122.3335 121.3263 117.2933 121.3804 121.3167 117.301 121.3823 119.734 122.7662 117.4998 119.732 122.7682 117.4998 118.3393 125.3131 116.3476 118.3454 125.3001 116.3545 119.4823 120.8894 119.6283 119.4789 120.8956 119.6255 123.9581 119.9927 116.0492 123.9516 120.0078 116.0405 122.2142 121.9112 115.8746 122.2038 121.9134 115.8828 123.2263 119.9921 116.7816 123.2215 119.9987 116.7798 123.3094 121.5531 115.1375 123.3078 121.5584 115.1339 121.9118 119.2933 118.7949 121.9031 119.2975 118.7995 118.9609 121.8464 119.1927 118.9605 121.8527 119.1869 118.664 121.8221 119.5139 118.6649 121.8175 119.5176 119.195 120.2655 120.5395 119.1883 120.2684 120.5433 120.7906 120.4751 118.7343 120.789 120.4823 118.7287 120.6631 120.5235 118.8135 120.6664 120.5211 118.8125 119.9299 120.0017 120.0684 119.9338 119.9935 120.0727 119.91 120.0138 120.0763 119.9063 120.012 120.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 13 13 1 1 7 7 2 2 14 14 2 2 8 8 1 1 15 15 1 1 9 9 2 2 16 16 2 2 10 10 3 3 19 19 3 3 8 8 4 4 7 7 5 5 17 17 5 5 11 11 6 6 18 18 6 6 12 12 9 9 21 21 9 9 13 13 10 10 22 22 10 10 14 14 5 5 39 39 9 9 41 41 10 10 42 42 7 7 43 43 8 8 44 44 11 11 45 45 12 12 46 46 17 17 29 29 17 17 25 25 18 18 30 30 18 18 26 26 21 21 23 23 22 22 24 24 19 19 47 47 23 23 49 49 24 24 50 50 25 25 51 51 26 26 52 52 29 29 53 53 30 30 54 54 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 8 8 8 8 19 19 19 19 20 20 20 20 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 13 13 13 13 21 21 21 21 14 14 14 14 22 22 22 22 16 16 16 16 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 25 25 25 25 29 29 29 29 26 26 26 26 30 30 30 30 31 31 31 31 32 32 32 32 28 28 28 28 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 35 35 35 35 36 36 36 36 4 6 4 6 7 13 7 13 9 15 9 15 8 14 8 14 10 16 10 16 8 19 8 19 11 37 11 37 7 20 7 20 12 38 12 38 11 17 11 17 16 39 16 39 12 18 12 18 15 40 15 40 4 20 4 20 27 43 27 43 28 44 28 44 13 21 13 21 23 41 23 41 14 22 14 22 24 42 24 42 3 37 3 37 25 45 25 45 4 38 4 38 26 46 26 46 6 40 6 40 25 29 25 29 26 30 26 30 28 47 28 47 27 48 27 48 23 31 23 31 24 32 24 32 21 31 21 31 33 49 33 49 22 32 22 32 34 50 34 50 35 51 35 51 36 52 36 52 20 48 20 48 35 53 35 53 36 54 36 54 33 55 33 55 34 56 34 56 31 55 31 55 32 56 32 56 -0.0001 179.9812 -179.9907 -0.0094 0.0098 -179.9798 -179.9995 0.0109 179.9856 -0.0238 -0.0051 179.9856 -0.0143 179.9891 -179.9958 0.0076 -179.967 0.0332 0.0144 -179.9855 -0.0051 179.9854 179.984 -0.0256 -0.0077 179.9877 -179.9971 -0.0017 0.019 -179.9897 -179.9846 0.0067 -0.022 179.9925 179.9815 -0.004 -0.0047 -179.9785 -179.995 0.0312 0.0337 -179.9843 -179.9757 0.0063 -0.0231 179.9588 179.9767 -0.0414 -0.0243 179.9772 179.9758 -0.0226 -0.0092 179.999 179.9998 0.0081 179.9945 -0.0004 -0.0148 179.9903 -179.9894 0.003 0.002 179.9944 0.0082 -179.9779 179.9843 -0.0018 179.9758 0.0001 0.0015 -179.9741 0.0095 179.9907 -179.9741 0.0071 -179.9604 0.0084 0.0219 179.9907 -0.002 -179.9976 179.9842 -0.0114 -0.0069 179.9967 -179.993 0.0106 0.0133 179.9994 -179.9681 0.018 -0.0228 -179.9987 179.9584 -0.0175 -0.0097 179.9889 -179.9927 0.0059 0.0072 -179.9506 179.9836 0.0258 -0.0353 179.9695 179.995 -0.0002 0.0107 -179.9965 -179.9941 -0.0012 -0.0064 179.9972 -179.9992 0.0044 0.0156 179.9808 -179.9879 -0.0228 0.0092 -179.9663 179.9852 0.0097 -0.0154 -179.9814 179.9436 -0.0224 179.9799 -0.0197 0.0222 -179.9775 0.0188 179.995 -179.9859 -0.0097 -179.98 -0.0068 0.0249 179.998 -179.9697 0.0359 -0.0048 -179.9993 179.9796 -0.0231 0.0042 -179.9985 0.0001 179.9965 -179.9927 0.0037 0.0057 179.9902 -179.9947 -0.0102 -0.0344 179.9791 179.9921 0.0056 0.0329 -179.9948 -179.9726 -0.0003 -0.0136 -179.9986 179.9891 0.004 -0.0332 179.9946 179.9823 0.0101 0.0284 -179.9865 -179.9851 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 32896 NPrTT= 171636 LenC2= 24753 LenP2D= 74982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 400 RedAO= T EigKep= 1.88D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01682 0.01711 0.01720 0.01739 0.01765 0.01771 0.01787 0.01800 0.01807 0.01810 0.01818 0.01840 0.01852 0.01859 0.01867 0.01874 0.01915 0.01917 0.01960 0.01963 0.01966 0.01992 0.01994 0.02004 0.02009 0.02009 0.02011 0.02020 0.02021 0.02032 0.02033 0.02042 0.02043 0.02048 0.02048 0.02083 0.02083 0.02085 0.02085 0.02088 0.02088 0.02112 0.02128 0.02162 0.02170 0.02171 0.02174 0.02175 0.02188 0.02190 0.02250 0.02262 0.02321 0.14779 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16146 0.22000 0.22000 0.22000 0.22462 0.22496 0.22557 0.22614 0.23176 0.23189 0.23569 0.23746 0.23904 0.23943 0.24461 0.24489 0.24550 0.24557 0.24689 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25135 0.32318 0.34598 0.34722 0.34887 0.34999 0.35017 0.35028 0.35029 0.35036 0.35041 0.35045 0.35218 0.35223 0.35226 0.35228 0.35268 0.35275 0.35279 0.35318 0.35352 0.35388 0.35561 0.35702 0.36990 0.38082 0.38578 0.38658 0.39279 0.39500 0.39588 0.39827 0.39896 0.40248 0.41009 0.41089 0.41469 0.41473 0.41711 0.42245 0.42503 0.42607 0.42683 0.43359 0.43578 0.44215 0.44268 0.44278 0.44655 0.44675 0.44834 0.44938 0.45021 0.45288 0.45329 0.45344 0.45742 0.45753 0.45887 0.45945 0.46147 0.46592 0.46811 0.48527 0.53397 RFO step: Lambda=-9.03272160D-05 EMin= 1.68242349D-02 1 2 3 0.00136692 0.00000284 0.00000000 0.00000199 0.00000041 0.00000041 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 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.73376 2.76325 2.72116 2.76322 2.72117 2.79323 2.63777 2.79327 2.63776 2.76865 2.69586 2.76869 2.69586 2.71291 2.69461 2.69459 2.74734 2.66734 2.74732 2.66733 2.70926 2.67691 2.70930 2.67689 2.06644 2.06643 2.62912 2.06632 2.06631 2.68773 2.06916 2.68775 2.06916 2.65131 2.06557 2.65131 2.06557 2.67874 2.07340 2.67876 2.07339 2.75340 2.71777 2.75341 2.71774 2.71974 2.71970 2.67824 2.07045 2.07045 2.63653 2.07244 2.63655 2.07244 2.63523 2.07237 2.63526 2.07236 2.71313 2.07106 2.71308 2.07106 2.07109 2.07108 2.09752 2.09637 2.08929 2.09753 2.09637 2.08929 2.09006 2.07336 2.11976 2.09006 2.07339 2.11974 2.10688 2.06234 2.11397 2.10688 2.06234 2.11397 2.09560 2.11876 2.06883 2.09560 2.11875 2.06884 2.06291 2.15659 2.06369 2.06291 2.15658 2.06369 2.08246 2.09371 2.10702 2.08245 2.09372 2.10701 2.15146 2.09722 2.03450 2.15145 2.09725 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-0.00217 0.00146 -0.00216 0.00037 0.00037 -0.00257 -0.00068 -0.00066 -0.00096 -0.00018 -0.00097 -0.00018 -0.00102 -0.00031 -0.00103 -0.00031 -0.00153 0.00034 -0.00155 0.00034 0.00009 0.00086 0.00009 0.00088 0.00069 0.00071 0.00054 -0.00058 -0.00058 -0.00267 0.00008 -0.00268 0.00008 -0.00268 0.00001 -0.00270 0.00002 0.00272 -0.00072 0.00276 -0.00072 -0.00068 -0.00068 0.00112 0.00019 -0.00131 0.00111 0.00019 -0.00131 -0.00249 0.00156 0.00094 -0.00249 0.00154 0.00095 0.00133 0.00051 -0.00183 0.00134 0.00051 -0.00184 0.00138 -0.00221 0.00084 0.00137 -0.00220 0.00083 -0.00091 0.00124 -0.00033 -0.00091 0.00124 -0.00033 -0.00055 -0.00005 0.00060 -0.00054 -0.00006 0.00060 -0.00012 0.00307 -0.00295 -0.00012 0.00306 -0.00294 -0.00070 -0.00231 0.00301 -0.00070 -0.00232 0.00302 -0.00012 0.00175 -0.00163 -0.00012 0.00173 -0.00161 -0.00082 -0.00114 0.00196 -0.00082 -0.00114 0.00196 0.00049 0.00028 -0.00077 0.00049 0.00027 -0.00076 -0.00007 0.00027 -0.00020 -0.00007 0.00026 -0.00019 0.00008 -0.00003 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-0.00002 -0.00006 0.00001 -0.00003 -0.00002 -0.00009 0.00000 -0.00007 -0.00006 0.00011 -0.00007 0.00010 -0.00005 -0.00012 0.00007 0.00000 0.00001 0.00009 -0.00013 -0.00005 -0.00015 -0.00004 0.00007 0.00018 0.00004 0.00006 -0.00007 -0.00005 -0.00001 -0.00001 0.00007 0.00006 0.00001 -0.00005 0.00005 -0.00002 0.00004 0.00008 -0.00013 -0.00010 0.00000 0.00006 -0.00008 -0.00002 0.00002 -0.00008 0.00011 0.00001 0.00006 0.00003 -0.00005 -0.00008 0.00000 -0.00010 0.00011 0.00002 -0.00008 -0.00001 -0.00014 -0.00007 0.00005 0.00005 0.00008 0.00009 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00014 0.00007 -0.00004 -0.00014 -0.00003 -0.00004 0.00006 0.00022 0.00005 0.00015 -0.00001 -0.00011 0.00001 -0.00011 0.00000 -0.00013 0.00003 -0.00002 0.00014 0.00013 0.00002 0.00003 -0.00008 2.73199 2.76492 2.71806 2.76492 2.71806 2.79631 2.63453 2.79632 2.63453 2.77059 2.69756 2.77059 2.69756 2.70845 2.69460 2.69459 2.74831 2.66716 2.74830 2.66715 2.71075 2.67474 2.71076 2.67473 2.06681 2.06681 2.62655 2.06564 2.06564 2.68677 2.06898 2.68678 2.06898 2.65028 2.06527 2.65028 2.06527 2.67720 2.07374 2.67721 2.07374 2.75349 2.71863 2.75349 2.71862 2.72043 2.72041 2.67878 2.06987 2.06987 2.63387 2.07252 2.63388 2.07252 2.63255 2.07238 2.63256 2.07238 2.71585 2.07034 2.71584 2.07034 2.07040 2.07040 2.09864 2.09656 2.08798 2.09865 2.09656 2.08798 2.08757 2.07492 2.12070 2.08757 2.07493 2.12069 2.10821 2.06284 2.11213 2.10821 2.06285 2.11213 2.09698 2.11654 2.06967 2.09697 2.11655 2.06967 2.06200 2.15783 2.06335 2.06200 2.15782 2.06336 2.08191 2.09366 2.10761 2.08191 2.09366 2.10761 2.15134 2.10030 2.03155 2.15134 2.10031 2.03154 2.12378 2.09266 2.06675 2.12378 2.09266 2.06675 2.13355 2.10163 2.04801 2.13355 2.10163 2.04801 2.12830 2.09414 2.06075 2.12830 2.09414 2.06075 2.12563 2.07662 2.08094 2.12563 2.07663 2.08093 2.08189 2.12903 2.07226 2.08189 2.12904 2.07226 2.06829 2.13916 2.07573 2.06829 2.13916 2.07574 2.08522 2.09528 2.10268 2.08522 2.09528 2.10269 2.10971 2.07433 2.09915 2.10971 2.07434 2.09914 2.10788 2.07451 2.10080 2.10788 2.07452 2.10080 2.10050 2.09688 2.08580 2.10051 2.09686 2.08582 2.10029 2.09725 2.08565 2.10029 2.09723 2.08566 0.00004 3.14153 -3.14153 -0.00005 0.00007 -3.14145 -3.14154 0.00013 3.14147 -0.00012 -0.00011 3.14149 -0.00016 3.14150 3.14154 0.00001 -3.14143 0.00019 0.00006 -3.14151 -0.00007 3.14148 3.14145 -0.00019 -0.00006 3.14150 -3.14158 -0.00002 0.00016 -3.14150 -3.14150 0.00003 -0.00007 3.14156 3.14159 0.00004 0.00002 -3.14151 -3.14157 0.00008 0.00015 -3.14144 -3.14144 0.00016 -0.00008 3.14146 3.14149 -0.00016 -0.00016 3.14141 3.14145 -0.00016 -0.00005 -3.14158 3.14159 0.00006 3.14158 -0.00001 -0.00006 3.14154 -3.14155 0.00003 -0.00003 3.14156 0.00005 -3.14156 3.14158 -0.00002 3.14154 0.00000 0.00001 -3.14153 0.00002 3.14159 -3.14152 0.00006 -3.14156 -0.00005 -0.00003 3.14148 -0.00003 -3.14159 3.14157 0.00001 0.00002 3.14159 -3.14158 -0.00001 0.00006 -3.14158 -3.14152 0.00003 -0.00004 -3.14159 3.14153 -0.00001 -0.00001 -3.14158 3.14158 0.00001 0.00001 -3.14158 3.14155 -0.00004 -0.00002 3.14158 -3.14153 0.00007 0.00002 -3.14158 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14157 0.00001 -0.00001 -3.14158 3.14154 -0.00003 -0.00001 3.14159 3.14158 -0.00001 -3.14158 -0.00002 0.00002 3.14157 0.00004 -3.14158 -3.14156 0.00001 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00001 -0.00002 -3.14158 3.14157 -0.00002 0.00000 -3.14159 0.00002 -3.14158 -3.14158 0.00001 0.00000 3.14157 -3.14156 0.00002 -0.00002 3.14159 3.14157 -0.00001 0.00004 -3.14157 -3.14158 -0.00001 -0.00002 -3.14159 3.14157 0.00000 -0.00002 3.14158 3.14158 0.00001 0.00003 -3.14159 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001874 0.000310 0.007704 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.636261e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 2 3 5 4 6 7 13 8 14 9 15 10 16 8 19 20 11 17 12 18 13 21 14 22 37 38 16 39 40 23 41 24 42 27 43 28 44 25 45 26 46 25 29 26 30 31 32 28 47 48 33 49 34 50 35 51 36 52 35 53 36 54 55 56 1.4466 1.4622 1.44 1.4622 1.44 1.4781 1.3958 1.4781 1.3958 1.4651 1.4266 1.4651 1.4266 1.4356 1.4259 1.4259 1.4538 1.4115 1.4538 1.4115 1.4337 1.4166 1.4337 1.4165 1.0935 1.0935 1.3913 1.0934 1.0934 1.4223 1.095 1.4223 1.095 1.403 1.0931 1.403 1.0931 1.4175 1.0972 1.4175 1.0972 1.457 1.4382 1.457 1.4382 1.4392 1.4392 1.4173 1.0956 1.0956 1.3952 1.0967 1.3952 1.0967 1.3945 1.0967 1.3945 1.0966 1.4357 1.096 1.4357 1.096 1.096 1.096 -DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0012|-DE/DX = 0.0003|-DE/DX = -0.0012|-DE/DX = 0.0008|-DE/DX = -0.0011|-DE/DX = 0.0008|-DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0019|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003 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 2 2 3 1 1 4 1 1 7 2 2 8 1 1 9 2 2 10 3 3 8 4 4 7 5 5 11 6 6 12 9 9 13 10 10 14 3 3 11 4 4 12 5 5 16 6 6 15 9 9 23 10 10 24 7 7 27 8 8 28 11 11 25 12 12 26 17 17 25 18 18 26 21 21 23 22 22 24 19 19 28 20 20 27 23 23 33 24 24 34 25 25 35 26 26 36 29 29 35 30 30 36 31 31 33 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 3 5 5 4 6 6 7 13 13 8 14 14 9 15 15 10 16 16 8 19 19 7 20 20 11 17 17 12 18 18 13 21 21 14 22 22 11 37 37 12 38 38 16 39 39 15 40 40 23 41 41 24 42 42 27 43 43 28 44 44 25 45 45 26 46 46 25 29 29 26 30 30 23 31 31 24 32 32 28 47 47 27 48 48 33 49 49 34 50 50 35 51 51 36 52 52 35 53 53 36 54 54 33 55 55 34 56 56 120.1793 120.1132 119.7075 120.1797 120.1129 119.7074 119.7517 118.7951 121.4532 119.7514 118.7963 121.4522 120.7155 118.1631 121.1214 120.7151 118.1634 121.1215 120.069 121.3958 118.5352 120.0688 121.3955 118.5357 118.196 123.5634 118.2406 118.1962 123.5632 118.2406 119.3162 119.9606 120.7232 119.3159 119.9612 120.7229 123.2697 120.1621 116.5682 123.2691 120.1634 116.5675 121.7239 120.0327 118.2435 121.7236 120.0333 118.2431 122.25 120.3142 117.4358 122.2501 120.3153 117.4347 121.9896 120.0505 117.9599 121.9897 120.0507 117.9596 121.7613 118.9652 119.2734 121.7614 118.9667 119.2719 119.2876 121.969 118.7435 119.2873 121.9698 118.7429 118.4999 122.5664 118.9337 118.4994 122.5664 118.9343 119.475 119.9538 120.5712 119.4748 119.9535 120.5717 120.8705 119.058 120.0715 120.8707 119.0602 120.0691 120.7699 119.0608 120.1693 120.7698 119.0619 120.1684 120.3505 119.989 119.6605 120.351 119.9861 119.6629 120.3318 120.0213 119.6469 120.3314 120.0197 119.6489 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004 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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 13 13 1 1 7 7 2 2 14 14 2 2 8 8 1 1 15 15 1 1 9 9 2 2 16 16 2 2 10 10 3 3 19 19 3 3 8 8 4 4 7 7 5 5 17 17 5 5 11 11 6 6 18 18 6 6 12 12 9 9 21 21 9 9 13 13 10 10 22 22 10 10 14 14 5 5 39 39 9 9 41 41 10 10 42 42 7 7 43 43 8 8 44 44 11 11 45 45 12 12 46 46 17 17 29 29 17 17 25 25 18 18 30 30 18 18 26 26 21 21 23 23 22 22 24 24 19 19 47 47 23 23 49 49 24 24 50 50 25 25 51 51 26 26 52 52 29 29 53 53 30 30 54 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 8 8 8 8 19 19 19 19 20 20 20 20 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 13 13 13 13 21 21 21 21 14 14 14 14 22 22 22 22 16 16 16 16 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 25 25 25 25 29 29 29 29 26 26 26 26 30 30 30 30 31 31 31 31 32 32 32 32 28 28 28 28 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 35 35 35 35 36 36 36 4 6 4 6 7 13 7 13 9 15 9 15 8 14 8 14 10 16 10 16 8 19 8 19 11 37 11 37 7 20 7 20 12 38 12 38 11 17 11 17 16 39 16 39 12 18 12 18 15 40 15 40 4 20 4 20 27 43 27 43 28 44 28 44 13 21 13 21 23 41 23 41 14 22 14 22 24 42 24 42 3 37 3 37 25 45 25 45 4 38 4 38 26 46 26 46 6 40 6 40 25 29 25 29 26 30 26 30 28 47 28 47 27 48 27 48 23 31 23 31 24 32 24 32 21 31 21 31 33 49 33 49 22 32 22 32 34 50 34 50 35 51 35 51 36 52 36 52 20 48 20 48 35 53 35 53 36 54 36 54 33 55 33 55 34 56 34 56 31 55 31 55 32 56 32 -0.0071 180.0021 -180.0079 0.0014 0.0147 -179.9919 -179.9845 0.0089 179.9879 -0.0105 -0.0129 179.9887 -0.0016 179.9999 179.9892 -0.0093 -179.9917 0.0096 0.0175 -179.9812 -0.0137 179.9858 179.993 -0.0074 -0.0011 179.9988 -180.0078 -0.0079 0.0025 -179.9902 -179.999 0.0082 -0.0015 179.9967 180.0 -0.0018 0.0089 -179.9921 -179.9927 0.0063 0.0089 -179.9838 -179.9896 0.0178 -0.0147 179.9842 179.9839 -0.0171 -0.0116 179.9832 179.9897 -0.0154 0.0051 -180.0019 180.0055 -0.0015 180.0021 -0.0037 0.0017 179.9959 -180.0063 -0.002 0.0009 180.0051 -0.0011 -180.0033 179.9998 -0.0023 180.0023 -0.003 0.0013 -180.004 0.004 180.0036 -179.995 0.0047 -180.0079 0.0002 -0.009 179.9992 -0.0027 -180.0026 179.9994 -0.0005 0.002 180.0029 -180.0001 0.0008 0.0041 -179.9942 -179.9955 0.0061 0.0012 -180.0061 180.0009 -0.0064 0.0023 -179.9926 179.9951 0.0002 0.0 -180.0046 180.0052 0.0006 0.0073 180.0013 -180.0006 -0.0066 -0.0011 -180.0022 -179.9955 0.0035 -0.0004 180.0007 179.9955 -0.0034 -0.0007 180.0027 -180.0016 0.0018 -0.0029 -180.0034 180.0044 0.0039 -0.0004 179.9964 180.0041 0.0009 -180.0004 0.0031 -0.005 179.9985 -0.0012 -180.0007 -179.9954 0.0051 179.9997 0.0054 -0.0063 -180.0007 180.0034 0.0012 0.0068 -179.9955 179.9959 -0.0044 -0.0046 -180.0049 0.0004 -180.0006 -179.9985 0.0005 0.0016 180.0071 -180.002 0.0035 0.0068 180.0017 180.0011 -0.004 -0.0104 -180.0019 -180.0081 0.0004 0.0051 -180.0003 180.0053 0.0 0.0062 179.9977 180.0008 -0.0077 -0.0061 -180.0008 -180.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.38519999999966 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22.71110 22.71893 22.75830 22.75924 22.76830 22.77308 22.78265 22.78698 22.79930 22.81557 22.82440 22.82834 22.83556 22.84250 22.85723 22.86678 22.89203 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 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-172.5319 -219.2423 -0.0009 -0.0009 -0.0078 16.9570 14.8767 -31.8337 -0.0009 -0.0009 -0.0078 -0.0001 15.2922 0.0478 -0.0042 -10.7195 -0.3351 -0.0003 2.5292 -0.0489 -0.0387 -20176.9666 -6279.1843 -245.3720 -0.0140 0.1194 0.0022 -0.2109 0.0007 0.0390 -4434.4287 -4373.0722 -1395.1575 0.6252 0.0687 0.0108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.38519999999966 AuxInfo=1/0/N:35,36,33,34,27,28,31,32,29,30,19,20,15,16,21,22,17,18,13,14,25,26,23,24,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:56C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6;s9;s10;s3s11;s4s12;s5;s6s15;s9;s10;s7;s8;s11;s12;s17;s18;s21s23;s22s24;s19;s20s27;s23;s24;s25;s26;s29;s30;s31s33;s32s34;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1889580 0.0578251 0.0442758 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= 365 366 366 366 367 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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= 32896 NPrTT= 171636 LenC2= 24611 LenP2D= 74305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 400 RedAO= T EigKep= 2.39D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 363 365 365 365 366 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1381.63326212879 -1381.77688941496 -0.143627286175 -1381.97862926082 -0.201739845855 -1381.96871221902 0.009917041794 -1382.02850484256 -0.059792623535 -1382.03026847999 -0.001763637433 -1382.03058918613 -0.000320706137 -1382.03069067082 -0.000101484697 -1382.03069690630 -0.000006235481 -1382.03069749468 -0.000000588380 -1382.03025246380 0.000445030887 -1382.03025374553 -0.000001281733 -1382.03025361006 0.000000135471 -1382.03025375724 -0.000000147184 -1382.03025376463 -0.000000007385 -1382.03025376630 -0.000000001677 -1382.03025376642 -0.000000000116 -1382.03025376635 0.000000000067 -1382.03025376642 -0.000000000063 -1382.03025377 19 1.377047181712e+03 -9.693486692187e+03 3.691953531854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3248804762. IVT= 504262 IEndB= 504262 NGot= 4160749568 MDV= 944185207 LenX= 944185207 LenY= 944024766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.49407758e-05 -1.41602853e-02 -1.57824509e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 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 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 -0.008342799 -0.017801451 0.000019170 0.008368953 -0.018007748 -0.000026431 0.045302772 -0.000497377 -0.000036851 -0.045236179 -0.000307633 0.000030923 -0.006221210 0.002719467 0.000035600 0.006102484 0.002712776 0.000021565 -0.001058496 0.026010768 0.000021739 0.001037058 0.025979550 -0.000033409 0.011576811 -0.039392971 0.000004410 -0.011387109 -0.039502783 0.000003200 0.023033476 0.017412860 -0.000030749 -0.022952197 0.017569093 -0.000012388 -0.025394720 0.027963049 0.000006003 0.025285000 0.027809457 -0.000006746 -0.012274612 -0.015999786 -0.000010400 0.012233317 -0.015885754 0.000011766 -0.021386372 0.001111748 0.000013587 0.021345627 0.001169893 -0.000010393 0.010149858 -0.002638377 -0.000016099 -0.010096979 -0.002536188 -0.000004660 0.000092693 0.008116877 0.000035050 -0.000193687 0.007988527 -0.000001985 -0.024054145 -0.015510369 -0.000006878 0.024024936 -0.015434569 0.000070608 0.003364648 0.028511015 -0.000048726 -0.003251320 0.028594958 -0.000024102 0.025996366 0.000382174 0.000006171 -0.026026283 0.000238311 0.000006966 0.015306857 -0.020503730 0.000005257 -0.015501629 -0.020484959 -0.000062374 0.027274993 -0.002635977 0.000013560 -0.027369590 -0.002580180 0.000000147 -0.017449581 -0.026233046 0.000049556 0.017686853 -0.026375376 0.000045980 0.011615079 0.029700566 -0.000046681 -0.011669487 0.029864802 -0.000028399 0.000456680 0.004819035 -0.000003411 -0.000447417 0.004844255 -0.000002997 0.006350269 -0.002514314 0.000007514 -0.006343215 -0.002512202 0.000002016 -0.003209268 -0.004170459 0.000008378 0.003243266 -0.004219114 0.000003607 0.005737950 -0.005310102 0.000002750 -0.005734120 -0.005315973 0.000007450 0.000884488 0.004162303 -0.000005384 -0.000890480 0.004154478 0.000002257 0.004735890 0.004946297 -0.000004654 -0.004754176 0.004972615 -0.000002798 -0.004623554 -0.003846779 0.000004973 0.004652644 -0.003899210 0.000006271 0.000533034 0.006074823 -0.000000500 -0.000507713 0.006021002 0.000002292 0.002855115 -0.005656142 -0.000009914 -0.002874747 -0.005689409 -0.000001682 0.006407238 0.000805668 -0.000003326 -0.006403270 0.000805605 -0.000006830 0.045302772 0.013035913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1382.06136356500 -1382.06242126495 -0.001057699950 -1382.06214449049 0.000276774453 -1382.06266480153 -0.000520311035 -1382.06270613268 -0.000041331154 -1382.06270796243 -0.000001829751 -1382.06234122471 0.000366737720 -1382.06234234429 -0.000001119572 -1382.06234158846 0.000000755825 -1382.06234266434 -0.000001075878 -1382.06234268898 -0.000000024645 -1382.06234269342 -0.000000004442 -1382.06234269362 -0.000000000195 -1382.06234269373 -0.000000000109 -1382.06234269369 0.000000000042 -1382.06234269 15 1.374833272583e+03 -9.612194385558e+03 3.652597902473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3248804762. IVT= 504262 IEndB= 504262 NGot= 4160749568 MDV= 944185207 LenX= 944185207 LenY= 944024766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.924213 -9.923997 -9.923309 -9.923304 -9.923059 -9.923001 -9.922989 -9.922817 -9.922553 -9.922547 -9.920921 -9.920916 -9.920404 -9.920399 -9.920325 -9.920323 -9.910819 -9.910816 -9.910609 -9.910557 -9.910555 -9.910311 -9.909745 -9.909743 -9.909658 -9.909657 -9.909499 -9.909496 -9.909422 -9.909049 -9.908937 -9.908934 -9.908526 -9.908510 -9.907267 -9.907258 -0.820765 -0.805418 -0.797091 -0.783497 -0.775112 -0.752715 -0.741840 -0.732661 -0.718366 -0.707430 -0.697547 -0.695217 -0.679682 -0.678894 -0.665285 -0.661005 -0.637843 -0.636012 -0.597745 -0.589518 -0.575721 -0.575252 -0.557794 -0.556868 -0.544185 -0.538924 -0.533111 -0.527848 -0.500289 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0.231719 0.233545 0.241617 0.247070 0.248956 0.251409 0.251418 0.257333 0.260799 0.261447 0.265855 0.266691 0.270097 0.275160 0.279366 0.282047 0.287371 0.291113 0.292334 0.297297 0.301222 0.308064 0.309585 0.309637 0.312458 0.312726 0.313956 0.316741 0.320571 0.322425 0.325405 0.331767 0.332707 0.337984 0.340618 0.340903 0.345669 0.346026 0.349584 0.350779 0.354015 0.359385 0.364530 0.366711 0.367802 0.368025 0.369024 0.372495 0.373457 0.375356 0.379920 0.383798 0.384769 0.386481 0.388689 0.391360 0.397659 0.398688 0.399190 0.399769 0.405466 0.405691 0.412063 0.413208 0.415312 0.415825 0.428675 0.428717 0.430091 0.432804 0.435281 0.445507 0.449897 0.451183 0.456812 0.475643 0.481152 0.482646 0.483029 0.484754 0.488297 0.501658 0.503598 0.504375 0.509569 0.521548 0.527039 0.528475 0.529482 0.529570 0.543211 0.551823 0.559843 0.560920 0.561678 0.563537 0.569284 0.570050 0.570973 0.574509 0.588952 0.592163 0.601037 0.620807 0.620982 0.623186 0.628925 0.633632 0.635547 0.639641 0.653730 0.655447 0.666268 0.675853 0.683500 0.689824 0.693978 0.699746 0.709373 0.712988 0.723214 0.728620 0.747191 0.769484 0.780734 0.788464 0.795415 0.807268 0.823976 0.825563 0.847664 0.865892 0.876877 0.892916 0.906994 0.915526 0.920041 0.939442 0.939683 0.947903 0.951396 0.959063 0.966148 0.978521 0.985154 0.989314 0.989707 1.003979 1.005088 1.007111 1.014549 1.023993 1.030823 1.035739 1.049102 1.082259 1.084414 1.093025 1.098987 1.105470 1.128119 1.128493 1.148117 1.154840 1.162493 1.165822 1.170587 1.187349 1.202497 1.215166 1.218185 1.238188 1.244265 1.248923 1.256451 1.262161 1.281942 1.287336 1.291835 1.295649 1.305393 1.311349 1.312777 1.333542 1.370594 1.384359 1.390126 1.417637 1.434450 1.449492 1.458696 1.464387 1.488857 1.554550 1.566640 22.226805 22.386364 22.419271 22.458374 22.486094 22.505768 22.534793 22.547403 22.566880 22.567356 22.585925 22.589413 22.624519 22.632593 22.640897 22.647198 22.672230 22.674843 22.678899 22.707474 22.709211 22.737743 22.741363 22.752110 22.761773 22.766529 22.772847 22.773643 22.784220 22.792042 22.801740 22.808506 22.819271 22.821499 22.839934 22.853051 15.952692 15.952184 15.953418 15.951933 15.952225 15.952204 15.953801 15.953123 15.952006 15.952707 15.952926 15.953408 15.951828 15.952308 15.952888 15.953040 15.955356 15.955683 15.954564 15.955398 15.955418 15.955216 15.954494 15.954547 15.954588 15.954733 15.952283 15.952509 15.952711 15.953087 15.952349 15.952683 15.952652 15.954628 15.951192 15.952109 1.461680 1.475381 1.480144 1.491726 1.499275 1.519981 1.530908 1.542855 1.579984 1.591833 1.599767 1.590329 1.635587 1.653381 1.636653 1.681991 1.696456 1.643904 1.519281 1.590280 1.385119 1.512258 1.493058 1.604647 1.297444 1.386535 1.609320 1.542992 1.540260 1.509494 1.100285 1.110893 1.531035 1.186848 1.283360 1.257140 1.279933 1.399940 1.449320 1.384972 1.263198 1.344741 1.419658 1.356969 1.307083 1.375245 0.875805 1.302165 1.376182 1.344953 1.449594 1.510064 0.905766 1.453274 1.386954 1.383095 0.921097 1.378342 0.951920 1.482847 0.968459 1.443290 1.451797 1.484752 1.553394 1.018648 1.485389 1.460825 1.034952 1.632536 1.060880 1.590189 1.083408 1.100045 1.130300 1.148294 1.188236 1.172583 1.208111 1.236607 1.278890 1.290966 1.396032 1.359484 1.424952 1.414791 1.436783 1.431437 1.520295 1.465556 1.403831 1.477472 1.617818 1.565083 1.682258 1.232460 1.242885 1.198650 1.806155 1.212628 1.139935 1.215858 1.749172 1.215704 1.214075 1.148613 1.119119 1.160540 1.782545 1.142669 1.153523 1.239186 1.212163 1.651039 1.285841 1.230372 1.258666 1.624753 1.488762 2.023619 1.661439 1.115054 1.586553 1.265368 1.737656 1.286230 1.177070 1.289370 1.501669 1.151890 1.141527 1.018295 1.395599 1.256057 1.519384 1.376898 1.271756 1.474972 1.258535 1.449138 1.319362 1.403606 1.334543 1.294930 1.644763 1.256183 1.361403 1.855721 1.404747 1.827501 1.498567 1.419946 1.679296 1.570152 1.401341 1.962224 1.355016 1.365642 1.252065 1.876787 1.376764 2.003777 1.404812 1.830770 1.733941 1.981279 1.752215 1.416940 1.447536 1.394526 2.366006 1.582456 1.935077 1.419543 1.587339 1.735143 1.495818 1.863196 1.444637 1.536265 1.774961 2.044658 2.053227 1.568704 2.248066 1.481648 1.484986 2.204025 2.201748 2.203457 1.943200 1.831935 1.488759 2.066598 1.745205 1.495302 1.984425 2.238279 1.518862 2.201213 2.266599 1.487493 2.394778 2.376884 1.493714 2.062930 2.196723 2.504374 2.181943 2.548979 1.508934 1.524480 2.395932 1.529021 2.112977 2.082345 1.544019 1.537546 2.443719 2.449789 2.202205 1.532768 1.549257 2.275330 2.222289 2.508009 2.538265 1.534254 1.570239 2.788937 2.631187 1.576737 2.515652 1.998877 2.238151 2.156922 2.639258 2.458603 1.601773 3.178909 3.049222 1.605991 2.566947 2.763502 2.361387 2.913590 2.866329 2.355053 3.046785 3.140353 3.654567 2.478213 2.840031 1.619551 2.128057 2.639261 2.184677 2.100381 2.263620 2.233487 2.170744 2.345274 2.322235 2.328646 2.394961 2.412155 2.662676 2.531507 2.681237 2.827344 2.507272 2.798542 2.809517 2.680375 2.732533 3.012980 2.947345 2.860165 2.780224 2.684226 2.842513 2.799363 2.783022 2.936961 2.727170 2.665782 2.940269 2.911565 2.902184 2.838232 2.732658 2.931021 2.697073 2.938642 2.931240 2.632584 2.599055 2.940435 2.862004 3.033870 2.944125 2.651235 2.919380 2.888987 3.071821 3.031754 3.037912 3.018315 3.091986 3.163603 3.015158 2.888901 2.918135 3.004912 2.916355 3.033902 3.138161 3.072614 2.987442 2.920531 3.016322 2.865631 2.865629 2.877895 2.861953 2.892908 2.930800 2.961598 57.414127 57.408839 57.409507 57.407550 57.409954 57.410173 57.407719 57.415077 57.397527 57.397554 57.416541 57.404190 57.412858 57.412422 57.410379 57.408832 57.402219 57.407094 57.408114 57.413322 57.409363 57.401251 57.401169 57.399854 57.402199 57.395920 57.389433 57.389177 57.400659 57.399338 57.388135 57.389394 57.400808 57.383258 57.392826 57.376808 1.374833272583D+03 PT4874.600S 2017-04-16T21:24:58.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17424 0.81359 0.74575 0.48250 0.92777 0.93020 0.78502 -0.03742 0.04973 0.21827 1.17424 0.81359 0.74575 0.48244 0.92778 0.93022 0.78504 -0.03724 0.04986 0.21828 1.17425 0.81362 0.74926 0.43409 0.93665 0.92800 0.78108 -0.12099 -0.32620 0.21836 1.17425 0.81362 0.74927 0.43391 0.93669 0.92800 0.78111 -0.12116 -0.32632 0.21833 1.17425 0.81367 0.75135 0.43573 0.92677 0.93362 0.78314 -0.14110 -0.24775 0.21078 1.17425 0.81367 0.75134 0.43602 0.92669 0.93360 0.78308 -0.14088 -0.24781 0.21081 1.17427 0.81366 0.74998 0.45500 0.92894 0.92742 0.78075 -0.07994 -0.09259 0.21469 1.17427 0.81366 0.74998 0.45505 0.92892 0.92741 0.78073 -0.08010 -0.09287 0.21469 1.17425 0.81362 0.74977 0.44398 0.92854 0.93315 0.78275 -0.11289 -0.13556 0.21344 1.17425 0.81362 0.74977 0.44404 0.92850 0.93316 0.78274 -0.11270 -0.13533 0.21344 1.17423 0.81360 0.75415 0.39219 0.94423 0.94219 0.77806 -0.16356 -0.48367 0.20024 1.17423 0.81360 0.75415 0.39225 0.94426 0.94218 0.77806 -0.16354 -0.48365 0.20024 1.17428 0.81376 0.74321 0.61905 0.93350 0.94203 0.76544 0.40033 0.32094 0.25029 1.17428 0.81376 0.74321 0.61905 0.93353 0.94200 0.76544 0.40000 0.32088 0.25029 1.17430 0.81387 0.74647 0.56568 0.93873 0.94385 0.76187 0.20445 0.13933 0.24185 1.17430 0.81387 0.74646 0.56568 0.93872 0.94382 0.76188 0.20451 0.13943 0.24186 1.17431 0.81382 0.74437 0.60361 0.92586 0.93924 0.76426 0.13191 0.25663 0.25163 1.17431 0.81382 0.74438 0.60353 0.92587 0.93929 0.76426 0.13178 0.25667 0.25163 1.17432 0.81394 0.75027 0.54816 0.94954 0.92132 0.76077 0.22077 -0.02264 0.24294 1.17433 0.81394 0.75027 0.54825 0.94953 0.92129 0.76075 0.22083 -0.02289 0.24297 1.17430 0.81380 0.74574 0.62150 0.93025 0.94148 0.76533 0.27763 0.25689 0.25518 1.17430 0.81380 0.74574 0.62149 0.93026 0.94144 0.76532 0.27750 0.25695 0.25518 1.17426 0.81369 0.75714 0.39037 0.93951 0.93554 0.78056 -0.17483 -0.25379 0.20056 1.17426 0.81369 0.75715 0.39030 0.93952 0.93555 0.78056 -0.17481 -0.25383 0.20056 1.17425 0.81368 0.75661 0.39838 0.94233 0.93860 0.77912 -0.12839 -0.30577 0.19858 1.17425 0.81368 0.75661 0.39845 0.94234 0.93855 0.77910 -0.12839 -0.30565 0.19859 1.17435 0.81401 0.75331 0.52847 0.93642 0.94333 0.75827 0.03054 0.11330 0.23959 1.17435 0.81401 0.75331 0.52849 0.93641 0.94331 0.75825 0.03066 0.11337 0.23961 1.17434 0.81396 0.75235 0.54247 0.93410 0.93771 0.76044 0.10867 0.17850 0.24740 1.17434 0.81396 0.75234 0.54254 0.93404 0.93776 0.76043 0.10874 0.17852 0.24743 1.17434 0.81395 0.75241 0.54327 0.92663 0.94582 0.76015 0.08801 0.19464 0.24651 1.17434 0.81395 0.75240 0.54335 0.92665 0.94579 0.76015 0.08798 0.19465 0.24650 1.17436 0.81409 0.75418 0.51960 0.93197 0.94016 0.75758 0.02771 0.08930 0.24445 1.17436 0.81409 0.75419 0.51954 0.93193 0.94023 0.75757 0.02774 0.08928 0.24445 1.17437 0.81409 0.75437 0.52078 0.94912 0.92373 0.75660 0.15902 -0.04405 0.24407 1.17437 0.81409 0.75437 0.52071 0.94913 0.92377 0.75662 0.15901 -0.04404 0.24405 0.52341 0.23745 0.52342 0.23741 0.52331 0.24856 0.52331 0.24854 0.52261 0.24601 0.52265 0.24592 0.52395 0.24064 0.52394 0.24065 0.52000 0.22453 0.52000 0.22452 0.52079 0.23977 0.52081 0.23973 0.52057 0.23196 0.52061 0.23188 0.52051 0.23189 0.52047 0.23196 0.52037 0.24335 0.52040 0.24331 0.52048 0.24329 0.52048 0.24328 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 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 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 -0.089632 -0.089957 0.411897 0.412305 0.359523 0.359234 0.127834 0.128263 0.208925 0.208513 0.648349 0.648217 -0.962829 -0.962436 -0.530389 -0.530525 -0.605633 -0.605525 -0.359407 -0.359255 -0.782093 -0.781994 0.436989 0.437063 0.432628 0.432484 -0.291595 -0.291774 -0.449931 -0.450102 -0.445720 -0.445743 -0.253407 -0.253389 -0.252075 -0.252072 0.239143 0.239168 0.228125 0.228149 0.231373 0.231435 0.235417 0.235407 0.255472 0.255481 0.239440 0.239465 0.247464 0.247507 0.247602 0.247561 0.236277 0.236293 0.236231 0.236244 0.00000 -9.92300 -9.92299 -9.92282 -9.92255 -9.92255 -9.92092 -9.92092 -9.92040 -9.92040 -9.92032 -9.92032 -9.91082 -9.91082 -9.91061 -9.91056 -9.91056 -9.91031 -9.90974 -9.90974 -9.90966 -9.90966 -9.90950 -9.90950 -9.90942 -9.90905 -9.90894 -9.90893 -9.90853 -9.90851 -9.90727 -9.90726 -0.82077 -0.80542 -0.79709 -0.78350 -0.77511 -0.75271 -0.74184 -0.73266 -0.71837 -0.70743 -0.69755 -0.69522 -0.67968 -0.67889 -0.66528 -0.66100 -0.63784 -0.63601 -0.59775 -0.58952 -0.57572 -0.57525 -0.55779 -0.55687 -0.54419 -0.53892 -0.53311 -0.52785 -0.50029 -0.48627 -0.48514 -0.47867 -0.46278 -0.46147 -0.44717 -0.44144 -0.43448 -0.42638 -0.42102 -0.41041 -0.40638 -0.40249 -0.40183 -0.39927 -0.39181 -0.38273 -0.37955 -0.37828 -0.37825 -0.37252 -0.37001 -0.36268 -0.36122 -0.36087 -0.35524 -0.35157 -0.35105 -0.34554 -0.33451 -0.33435 -0.32538 -0.32324 -0.31739 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1.17431 0.81371 0.74817 0.48488 0.91372 0.92177 0.77587 -0.08469 -0.24578 0.21839 1.17433 0.81370 0.74767 0.49164 0.91721 0.91484 0.77478 -0.03663 -0.08970 0.21909 1.17433 0.81370 0.74767 0.49164 0.91721 0.91484 0.77478 -0.03665 -0.08971 0.21909 1.17432 0.81368 0.74723 0.48176 0.91444 0.92113 0.77613 -0.10883 -0.17698 0.21763 1.17432 0.81368 0.74723 0.48176 0.91443 0.92113 0.77613 -0.10883 -0.17697 0.21763 1.17432 0.81368 0.75028 0.44680 0.93070 0.91754 0.76978 -0.15708 -0.46659 0.20495 1.17432 0.81368 0.75028 0.44681 0.93071 0.91754 0.76978 -0.15708 -0.46657 0.20496 1.17430 0.81379 0.74230 0.62537 0.93399 0.93094 0.76762 0.37880 0.31062 0.25433 1.17430 0.81379 0.74230 0.62537 0.93399 0.93093 0.76762 0.37877 0.31061 0.25433 1.17433 0.81390 0.74626 0.57274 0.93402 0.93331 0.76043 0.18226 0.13603 0.24430 1.17433 0.81390 0.74626 0.57274 0.93402 0.93331 0.76043 0.18226 0.13604 0.24430 1.17431 0.81384 0.74403 0.60784 0.92259 0.93844 0.76650 0.14362 0.23929 0.25452 1.17431 0.81384 0.74403 0.60784 0.92258 0.93844 0.76650 0.14363 0.23929 0.25452 1.17434 0.81396 0.75008 0.55566 0.94537 0.91788 0.76014 0.20469 -0.03913 0.24594 1.17434 0.81396 0.75008 0.55566 0.94537 0.91788 0.76014 0.20469 -0.03916 0.24594 1.17433 0.81384 0.74512 0.62674 0.92453 0.93493 0.76398 0.27911 0.25921 0.26076 1.17433 0.81384 0.74512 0.62674 0.92453 0.93493 0.76398 0.27910 0.25921 0.26076 1.17435 0.81376 0.75267 0.45680 0.92526 0.91318 0.76866 -0.17019 -0.26773 0.20716 1.17435 0.81376 0.75267 0.45680 0.92525 0.91319 0.76866 -0.17019 -0.26773 0.20716 1.17434 0.81377 0.75213 0.46062 0.92349 0.91771 0.76869 -0.13175 -0.29894 0.20600 1.17434 0.81377 0.75213 0.46062 0.92350 0.91771 0.76869 -0.13176 -0.29893 0.20600 1.17440 0.81406 0.75221 0.55247 0.91948 0.93632 0.75247 0.03690 0.11215 0.24478 1.17440 0.81406 0.75221 0.55248 0.91948 0.93632 0.75247 0.03691 0.11215 0.24478 1.17438 0.81399 0.75236 0.55276 0.92952 0.92510 0.75759 0.11086 0.16898 0.25228 1.17438 0.81399 0.75236 0.55277 0.92952 0.92510 0.75759 0.11086 0.16898 0.25228 1.17438 0.81399 0.75217 0.55679 0.91264 0.94170 0.75784 0.09544 0.18089 0.25135 1.17438 0.81399 0.75217 0.55679 0.91264 0.94170 0.75784 0.09543 0.18090 0.25136 1.17441 0.81413 0.75361 0.53732 0.92472 0.92570 0.75297 0.02281 0.09125 0.24854 1.17441 0.81413 0.75361 0.53731 0.92472 0.92571 0.75297 0.02281 0.09125 0.24854 1.17441 0.81413 0.75394 0.53759 0.94029 0.91064 0.75231 0.15136 -0.04048 0.24818 1.17441 0.81413 0.75394 0.53758 0.94029 0.91064 0.75231 0.15136 -0.04047 0.24818 0.52027 0.24405 0.52027 0.24405 0.51993 0.25534 0.51993 0.25534 0.51909 0.25110 0.51909 0.25109 0.52086 0.24768 0.52086 0.24768 0.51639 0.22970 0.51639 0.22969 0.51589 0.25154 0.51589 0.25154 0.51644 0.24121 0.51644 0.24121 0.51612 0.24057 0.51612 0.24057 0.51580 0.25547 0.51580 0.25547 0.51578 0.25544 0.51578 0.25544 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 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 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 -0.059189 -0.059224 0.464220 0.464200 0.279635 0.279632 0.073062 0.073091 0.239497 0.239486 0.615610 0.615578 -0.932048 -0.932006 -0.497589 -0.497597 -0.604985 -0.604987 -0.328934 -0.328913 -0.782541 -0.782532 0.426082 0.426092 0.413936 0.413937 -0.295242 -0.295253 -0.437816 -0.437828 -0.437189 -0.437204 -0.245465 -0.245458 -0.242367 -0.242372 0.235683 0.235684 0.224729 0.224734 0.229815 0.229818 0.231468 0.231467 0.253914 0.253915 0.232568 0.232569 0.242352 0.242352 0.243304 0.243308 0.228727 0.228726 0.228773 0.228774 0.00000 -1.04252399e-05 -1.42715999e-02 3.66279533e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0363 0.0009 0.0363 -170.2099 -171.6073 -221.2737 -0.0001 -0.0013 -0.0042 17.4871 16.0897 -33.5768 -0.0001 -0.0013 -0.0042 -0.0015 10.3755 0.2098 -0.0012 -7.8933 0.0337 -0.0007 2.0889 0.0804 -0.0080 -20423.9154 -6494.4105 -249.8634 -0.0325 -0.1007 -0.0001 0.0700 0.0044 0.0997 -4497.6265 -4475.3819 -1450.4045 -0.0086 0.0206 -0.0022 0 -1382.0623427 4.544E-9 7.826E-4 13.0012067,11.9622985,-24.9635052,-0.0000611,-0.0010026,-0.0031581 C01 [X(C36H20)] -0.0000104 -0.0142716 0.0003663 @ -0.000935831 -0.001202402 -0.000005329 0.000937847 -0.001213289 0.000021841 0.002588669 -0.000611556 0.000012189 -0.002585467 -0.000592119 -0.000016370 -0.000769277 0.002174335 -0.000011041 0.000756980 0.002175716 -0.000009117 -0.002990931 0.000525456 -0.000014903 0.002988934 0.000511208 0.000014333 0.000337084 -0.000458212 0.000005169 -0.000322767 -0.000466446 0.000000422 0.001350780 -0.000153518 -0.000002219 -0.001341746 -0.000135595 -0.000004459 -0.001934132 0.000518436 -0.000000433 0.001924361 0.000503942 0.000005897 -0.001415825 -0.000872050 0.000007204 0.001417316 -0.000868856 0.000000210 0.000361721 0.000189152 0.000005814 -0.000368655 0.000187483 0.000016342 0.000085918 0.000502181 0.000005362 -0.000088949 0.000508904 0.000000953 -0.000679786 -0.000775819 -0.000000780 0.000669343 -0.000783350 0.000010136 -0.000523661 0.000162344 0.000005421 0.000532786 0.000172138 -0.000018617 -0.000578782 0.000491320 0.000006330 0.000594802 0.000496177 0.000004488 0.000475078 -0.000366906 -0.000001824 -0.000475764 -0.000368615 -0.000001704 0.001755827 -0.000177133 -0.000006441 -0.001764690 -0.000186714 0.000011899 0.001047410 -0.001274737 -0.000008565 -0.001059990 -0.001284575 -0.000003126 -0.001682959 -0.001192133 -0.000010163 0.001695210 -0.001210630 -0.000011668 0.000043241 0.002035992 0.000013929 -0.000046831 0.002058655 0.000010744 0.000420003 -0.000154294 -0.000000170 -0.000418877 -0.000153578 -0.000002607 0.000141209 0.000384516 -0.000004309 -0.000144191 0.000381954 -0.000003884 0.000268689 -0.000020695 -0.000003840 -0.000266681 -0.000019887 -0.000003990 -0.000138923 -0.000150913 -0.000002086 0.000139759 -0.000151122 -0.000002202 0.000111393 0.000015825 -0.000001100 -0.000109552 0.000017876 -0.000004694 -0.000349212 -0.000104413 -0.000000156 0.000349895 -0.000103824 0.000000387 -0.000391999 0.000250609 0.000001033 0.000394407 0.000253571 -0.000001113 -0.000421833 0.000165055 -0.000002386 0.000421661 0.000167723 -0.000002777 0.000156904 0.000462651 0.000003537 -0.000159664 0.000466118 0.000000724 -0.000292032 -0.000361798 -0.000001509 0.000291780 -0.000364158 -0.000000785 432.38519999999966 AuxInfo=1/0/N:35,36,33,34,27,28,31,32,29,30,19,20,15,16,21,22,17,18,13,14,25,26,23,24,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:56C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6;s9;s10;s3s11;s4s12;s5;s6s15;s9;s10;s7;s8;s11;s12;s17;s18;s21s23;s22s24;s19;s20s27;s23;s24;s25;s26;s29;s30;s31s33;s32s34;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000009120 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C36H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.38519999999966 0 1 AuxInfo=1/0/N:35,36,33,34,27,28,31,32,29,30,19,20,15,16,21,22,17,18,13,14,25,26,23,24,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:56C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6;s9;s10;s3s11;s4s12;s5;s6s15;s9;s10;s7;s8;s11;s12;s17;s18;s21s23;s22s24;s19;s20s27;s23;s24;s25;s26;s29;s30;s31s33;s32s34;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17723.inp" -scrdir="/scratch/" chk=000009120-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000009120 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 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002991 0.000783 0.010939 0.002842 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.622218e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3202.7009209265 400 944 400 118 118 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 56 56 56 1.00e+00 60 F C36H20 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 0 432.38519999999966 AuxInfo=1/0/N:35,36,33,34,27,28,31,32,29,30,19,20,15,16,21,22,17,18,13,14,25,26,23,24,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:56C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6;s9;s10;s3s11;s4s12;s5;s6s15;s9;s10;s7;s8;s11;s12;s17;s18;s21s23;s22s24;s19;s20s27;s23;s24;s25;s26;s29;s30;s31s33;s32s34;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1889580 0.0578251 0.0442758 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= 32896 NPrTT= 171636 LenC2= 24611 LenP2D= 74305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 400 RedAO= T EigKep= 2.39D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 363 365 365 365 366 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1381.70334748207 -1381.83340051119 -0.130053029126 -1382.00021994999 -0.166819438793 -1381.99385196423 0.006367985761 -1382.06190626883 -0.068054304607 -1382.06269106869 -0.000784799860 -1382.06323601026 -0.000544941571 -1382.06344933018 -0.000213319917 -1382.06307850676 0.000370823422 -1382.06265283200 0.000425674762 -1382.06202024026 0.000632591737 -1382.06217850586 -0.000158265597 -1382.06220350109 -0.000024995238 -1382.06209773268 0.000105768416 -1382.06233898303 -0.000241250355 -1382.06234270843 -0.000003725396 -1382.06234271366 -0.000000005231 -1382.06234271446 -0.000000000800 -1382.06234271486 -0.000000000398 -1382.06234271485 0.000000000012 -1382.06234271479 0.000000000055 -1382.06234271 21 1.374833272840e+03 -9.612194494710e+03 3.652597958229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 504118 IEndB= 504118 NGot= 939524096 MDV= 939197019 LenX= 939197019 LenY= 939036578 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523132 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= 610000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 3.33D-14 1.00D-09 XBig12= 5.48D+03 6.05D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 3.33D-14 1.00D-09 XBig12= 9.05D+02 5.89D+00. 168 vectors produced by pass 2 Test12= 3.33D-14 1.00D-09 XBig12= 5.42D+00 1.67D-01. 168 vectors produced by pass 3 Test12= 3.33D-14 1.00D-09 XBig12= 2.29D-03 3.88D-03. 143 vectors produced by pass 4 Test12= 3.33D-14 1.00D-09 XBig12= 3.14D-07 3.07D-05. 26 vectors produced by pass 5 Test12= 3.33D-14 1.00D-09 XBig12= 7.75D-11 5.81D-07. 2 vectors produced by pass 6 Test12= 3.33D-14 1.00D-09 XBig12= 3.46D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 843 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 555.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1000.578 -0.005 528.219 -0.003 -0.019 138.931 2157.787 -0.0271166 .157 -0.017 -0.068 220.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16245.100S 2017-04-16T22:33:14.000+02:00 -9.92421 -9.92400 -9.92331 -9.92330 -9.92306 -9.92300 -9.92299 -9.92282 -9.92255 -9.92255 -9.92092 -9.92092 -9.92040 -9.92040 -9.92032 -9.92032 -9.91082 -9.91082 -9.91061 -9.91056 -9.91056 -9.91031 -9.90974 -9.90974 -9.90966 -9.90966 -9.90950 -9.90950 -9.90942 -9.90905 -9.90894 -9.90893 -9.90853 -9.90851 -9.90727 -9.90726 -0.82077 -0.80542 -0.79709 -0.78350 -0.77511 -0.75271 -0.74184 -0.73266 -0.71837 -0.70743 -0.69755 -0.69522 -0.67968 -0.67889 -0.66528 -0.66100 -0.63784 -0.63601 -0.59775 -0.58952 -0.57572 -0.57525 -0.55779 -0.55687 -0.54419 -0.53892 -0.53311 -0.52785 -0.50029 -0.48627 -0.48514 -0.47867 -0.46278 -0.46147 -0.44717 -0.44144 -0.43448 -0.42638 -0.42102 -0.41041 -0.40638 -0.40249 -0.40183 -0.39927 -0.39181 -0.38273 -0.37955 -0.37828 -0.37825 -0.37252 -0.37001 -0.36268 -0.36122 -0.36087 -0.35524 -0.35157 -0.35105 -0.34554 -0.33451 -0.33435 -0.32538 -0.32324 -0.31739 -0.30894 -0.30838 -0.29871 -0.29762 -0.29424 -0.28905 -0.28436 -0.28112 -0.27833 -0.26981 -0.25993 -0.24642 -0.23927 -0.22946 -0.22889 -0.20893 -0.20780 -0.18092 -0.17009 -0.10195 -0.09532 -0.06533 -0.06367 -0.04594 -0.04419 -0.02693 -0.02238 -0.01419 0.00114 0.02216 0.03213 0.04896 0.08231 0.08390 0.08492 0.09285 0.09423 0.10115 0.10205 0.10286 0.10569 0.11030 0.11772 0.12733 0.12774 0.12906 0.12972 0.13149 0.13529 0.13566 0.13641 0.14321 0.14882 0.17036 0.17803 0.18155 0.18424 0.18478 0.18942 0.19018 0.19994 0.20188 0.20740 0.21047 0.21081 0.21389 0.22071 0.22119 0.22716 0.22968 0.23172 0.23355 0.24162 0.24707 0.24896 0.25141 0.25142 0.25733 0.26080 0.26145 0.26585 0.26669 0.27010 0.27516 0.27937 0.28205 0.28737 0.29111 0.29233 0.29730 0.30122 0.30806 0.30958 0.30964 0.31246 0.31273 0.31396 0.31674 0.32057 0.32243 0.32541 0.33177 0.33271 0.33798 0.34062 0.34090 0.34567 0.34602 0.34958 0.35078 0.35401 0.35938 0.36453 0.36671 0.36780 0.36803 0.36902 0.37250 0.37346 0.37536 0.37992 0.38380 0.38477 0.38648 0.38869 0.39136 0.39766 0.39869 0.39919 0.39977 0.40547 0.40569 0.41206 0.41321 0.41531 0.41583 0.42868 0.42872 0.43009 0.43280 0.43528 0.44551 0.44990 0.45119 0.45681 0.47564 0.48115 0.48265 0.48303 0.48475 0.48830 0.50166 0.50360 0.50438 0.50957 0.52155 0.52704 0.52847 0.52948 0.52957 0.54321 0.55182 0.55984 0.56092 0.56168 0.56354 0.56928 0.57005 0.57097 0.57451 0.58895 0.59216 0.60104 0.62080 0.62098 0.62319 0.62893 0.63363 0.63555 0.63964 0.65373 0.65545 0.66627 0.67585 0.68350 0.68982 0.69398 0.69975 0.70937 0.71299 0.72321 0.72862 0.74719 0.76948 0.78073 0.78846 0.79542 0.80727 0.82397 0.82557 0.84766 0.86589 0.87688 0.89292 0.90699 0.91553 0.92004 0.93944 0.93968 0.94790 0.95139 0.95906 0.96615 0.97852 0.98515 0.98931 0.98971 1.00398 1.00509 1.00711 1.01455 1.02399 1.03082 1.03574 1.04910 1.08226 1.08441 1.09302 1.09899 1.10547 1.12812 1.12849 1.14812 1.15484 1.16250 1.16582 1.17059 1.18735 1.20250 1.21517 1.21819 1.23819 1.24427 1.24892 1.25645 1.26216 1.28194 1.28734 1.29184 1.29565 1.30539 1.31135 1.31278 1.33354 1.37059 1.38436 1.39013 1.41764 1.43445 1.44949 1.45870 1.46439 1.48886 1.55455 1.56664 22.22681 22.38636 22.41927 22.45837 22.48609 22.50577 22.53479 22.54740 22.56688 22.56736 22.58593 22.58941 22.62452 22.63259 22.64090 22.64720 22.67223 22.67484 22.67890 22.70747 22.70921 22.73774 22.74136 22.75211 22.76177 22.76653 22.77285 22.77364 22.78422 22.79204 22.80174 22.80851 22.81927 22.82150 22.83993 22.85305 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 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 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 -0.059188 -0.059221 0.464216 0.464201 0.279632 0.279628 0.073062 0.073092 0.239501 0.239489 0.615610 0.615578 -0.932047 -0.932006 -0.497588 -0.497597 -0.604987 -0.604990 -0.328935 -0.328913 -0.782541 -0.782532 0.426083 0.426094 0.413937 0.413939 -0.295241 -0.295252 -0.437816 -0.437830 -0.437190 -0.437205 -0.245465 -0.245459 -0.242366 -0.242372 0.235683 0.235684 0.224728 0.224734 0.229815 0.229818 0.231468 0.231467 0.253914 0.253914 0.232568 0.232568 0.242352 0.242352 0.243304 0.243308 0.228727 0.228726 0.228772 0.228774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 C C C C C C C C C C C -0.059188 -0.059221 0.464216 0.464201 0.279632 0.279628 0.073062 0.073092 0.239501 0.239489 0.615610 0.615578 -0.696364 -0.696323 -0.272859 -0.272863 -0.375172 -0.375172 -0.097467 -0.097447 -0.528627 -0.528618 0.426083 0.426094 0.413937 0.413939 -0.062673 -0.062683 -0.195465 -0.195478 -0.193885 -0.193897 -0.016738 -0.016733 -0.013594 -0.013597 0.00000 -1.16834987e-05 -1.42757884e-02 3.66458460e-04 1.00057756e+03 -5.04645819e-03 5.28218552e+02 -3.37787535e-03 -1.85702802e-02 1.38930830e+02 -4.5527 -0.0015 -0.0005 0.0014 2.7503 8.7801 23.2019 39.7239 40.7024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1387 39.7221 40.7018 63.4571 80.4512 88.2135 93.9738 128.3871 140.3817 173.2462 188.4183 211.2253 211.4052 213.4272 247.9965 262.3773 291.4000 316.5789 325.5316 332.1514 346.0016 371.8367 376.3730 415.0199 433.0737 455.8191 466.1305 467.6406 469.2499 482.3797 482.8547 512.7107 519.2718 535.1790 537.9321 546.4464 546.6671 554.4747 575.4746 579.0024 605.7235 615.4675 624.4697 647.3392 654.7219 669.2308 671.3479 702.7278 729.1115 749.1399 754.2400 755.3646 757.2051 764.3793 764.8755 780.8903 782.3582 788.5756 802.8827 813.4539 835.6311 850.2651 854.1868 856.5446 859.1833 860.7113 883.4048 894.9693 900.6579 911.8035 911.8854 914.8144 925.7847 945.4550 952.7836 959.3171 964.4044 965.7395 973.4520 975.8379 989.7950 990.2622 991.0512 1017.0678 1017.2664 1036.1694 1049.3894 1066.4459 1090.1629 1094.5799 1131.2738 1134.3151 1171.4430 1172.0970 1175.4342 1183.2129 1188.6938 1200.0681 1203.5488 1222.6223 1231.7262 1242.3095 1248.5590 1270.0527 1279.4678 1289.1114 1299.4107 1307.5830 1312.7328 1318.2781 1330.3669 1337.9199 1347.9784 1379.7489 1385.7193 1390.6215 1403.4396 1411.6990 1418.8418 1425.5255 1433.3631 1433.8865 1436.7390 1441.5120 1458.0160 1466.2101 1471.4007 1488.2305 1500.5918 1502.7896 1553.4927 1560.5308 1568.4793 1571.5245 1572.2507 1581.7226 1600.4627 1607.3518 1609.0561 1623.5840 1631.6758 1633.8257 3116.4187 3116.4810 3117.5263 3117.5793 3122.9851 3123.0239 3127.0621 3136.5512 3139.0234 3139.5886 3140.2592 3140.5352 3145.3125 3148.8473 3151.3862 3158.2652 3158.3719 3162.2308 3168.8267 3170.2022 5.1337 5.0225 4.5083 4.5092 5.9835 4.3007 4.2396 5.9148 5.3679 4.2594 3.7570 5.2642 5.7837 7.2889 4.9557 5.9606 4.3548 4.1622 6.0287 3.7365 3.7100 6.2793 5.3559 3.2144 4.0281 7.2054 3.5159 2.4211 2.4399 3.7185 6.0216 5.4864 6.9702 7.3967 3.1732 3.6539 7.9881 3.5590 5.8331 3.0323 6.4684 6.8778 6.7247 6.4620 6.8660 3.5928 6.4262 3.3247 3.5414 6.4770 1.2884 1.2822 6.1905 5.4100 1.6995 2.4727 2.0888 1.5382 5.4469 1.7291 4.9498 1.3277 1.4732 5.5163 1.6006 1.7578 1.6427 1.9608 5.3330 1.7619 1.6745 5.6121 6.3688 2.4045 4.2243 1.4214 1.5409 1.4205 2.4796 1.4755 1.3476 1.3831 1.3516 2.3162 2.2713 3.3306 3.5514 2.6308 3.2904 8.8567 1.6933 1.7469 1.0848 1.0819 1.8325 1.1033 1.5065 1.4445 1.4228 1.8118 1.6919 1.9874 2.4225 1.9008 1.7897 2.3428 1.6267 1.5911 3.2632 3.6717 1.9108 3.0588 2.2274 5.7300 2.6177 7.1794 3.8148 4.4358 3.5268 3.5996 5.8649 5.0075 3.9903 4.2920 2.5878 2.6859 3.2909 2.8469 5.0831 3.6637 5.0827 5.2062 6.7584 5.5656 6.5248 5.5283 6.5965 5.8925 5.3933 7.0596 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