Gaussian 09 GINC-KIMIK2077 CBGUSER 000139775 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 456.4065999999996 0 1 AuxInfo=1/0/N:38,37,36,35,24,34,33,32,31,21,19,20,17,18,16,28,25,23,22,14,10,30,29,27,26,15,8,6,9,7,13,12,11,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s13s14;s7;s10s16;s9;s6;s10s18;s8;s11;s12;s19s21;s13;s22;s23s26;s15;s25;s28s29;s26;s27;s29;s30;s31;s32s35;s33;s34s37;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s28;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19075.inp" -scrdir="/scratch/" chk=000139775.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 000139775 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 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 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 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 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 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 R65 R66 R67 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 2 3 7 4 10 6 8 5 9 6 14 19 11 16 12 21 13 18 17 20 12 22 23 15 25 15 39 28 17 40 41 20 42 24 43 44 24 45 26 46 27 47 48 29 49 27 31 32 30 50 30 33 34 35 51 36 52 37 53 38 54 36 55 56 38 57 58 1.4281 1.4123 1.4245 1.4228 1.4125 1.4298 1.4288 1.4101 1.4347 1.4366 1.4156 1.4116 1.4333 1.4122 1.4346 1.412 1.4351 1.4073 1.3864 1.3893 1.4146 1.4262 1.4265 1.4033 1.4232 1.4002 1.0882 1.4085 1.3884 1.0861 1.088 1.388 1.0862 1.3833 1.0857 1.0883 1.3835 1.0856 1.4043 1.0881 1.4046 1.0881 1.0858 1.4081 1.0884 1.3964 1.407 1.4071 1.4008 1.0909 1.4045 1.406 1.4056 1.3948 1.0881 1.3946 1.0881 1.3951 1.0881 1.3947 1.0881 1.3904 1.0858 1.0859 1.3908 1.0859 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|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 A114 2 2 3 1 1 4 1 1 6 2 2 5 4 4 6 3 3 5 1 1 11 3 3 12 4 4 13 2 2 17 7 7 12 8 8 11 9 9 15 5 5 15 13 13 14 7 7 17 10 10 16 9 9 20 6 6 24 10 10 18 8 8 24 11 11 26 12 12 27 19 19 21 13 13 29 22 22 27 23 23 26 15 15 30 25 25 30 28 28 29 26 26 35 27 27 36 29 29 37 30 30 38 31 31 36 32 32 35 33 33 38 34 34 37 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 37 37 37 38 38 38 3 7 7 4 10 10 6 8 8 5 9 9 6 14 14 5 19 19 11 16 16 12 21 21 13 18 18 17 20 20 12 22 22 11 23 23 15 25 25 15 39 39 14 28 28 17 40 40 16 41 41 20 42 42 24 43 43 18 44 44 24 45 45 26 46 46 27 47 47 21 48 48 29 49 49 27 31 31 26 32 32 30 50 50 30 33 33 29 34 34 35 51 51 36 52 52 37 53 53 38 54 54 36 55 55 35 56 56 38 57 57 37 58 58 119.3917 120.4949 120.1134 121.7674 119.3957 118.8369 119.3474 119.4678 121.1848 118.8481 120.6099 120.542 119.957 116.8126 123.2304 120.6884 117.398 121.9136 120.5817 117.1778 122.2405 120.6951 117.3657 121.9392 120.7112 117.5542 121.7346 120.242 120.7028 119.0552 119.5591 122.8014 117.6395 119.5828 122.8905 117.5266 118.3886 125.151 116.4604 123.936 119.9099 116.1541 119.6095 120.79 119.6004 122.5798 122.025 115.3952 120.1099 121.2122 118.6779 122.0227 121.8447 116.1326 122.2424 122.1788 115.5788 120.2735 121.1122 118.6143 122.2753 122.1994 115.5253 123.9269 120.2029 115.8702 123.9627 120.2105 115.8268 119.5337 120.2336 120.2327 123.1646 119.9858 116.8496 118.4734 122.1267 119.3999 118.4709 122.1378 119.3913 121.9139 119.2955 118.7907 118.98 121.8324 119.1876 118.6911 121.8081 119.5007 120.7743 120.4706 118.7552 120.785 120.4589 118.7561 120.8014 120.4747 118.7239 120.6755 120.5171 118.8073 119.8255 120.0453 120.1292 119.8239 120.0528 120.1233 119.9221 120.0026 120.0753 119.9126 120.0098 120.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 3 3 7 7 2 2 7 7 2 2 3 3 1 1 10 10 1 1 4 4 1 1 8 8 1 1 6 6 2 2 9 9 2 2 5 5 4 4 14 14 4 4 6 6 3 3 5 5 1 1 16 16 1 1 11 11 3 3 21 21 3 3 12 12 4 4 18 18 4 4 13 13 2 2 20 20 2 2 17 17 7 7 22 22 7 7 12 12 8 8 11 11 9 9 25 25 9 9 15 15 5 5 39 39 13 13 14 14 7 7 40 40 9 9 42 42 6 6 43 43 8 8 45 45 11 11 46 46 12 12 47 47 13 13 49 49 22 22 31 31 22 22 27 27 23 23 26 26 15 15 50 50 25 25 33 33 25 25 30 30 28 28 29 29 26 26 51 51 27 27 52 52 29 29 53 53 30 30 54 54 31 31 55 55 33 33 57 57 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 7 7 7 7 7 7 7 7 8 8 8 8 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 10 10 10 10 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 14 14 14 14 19 19 19 19 11 11 11 11 16 16 16 16 12 12 12 12 21 21 21 21 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 12 12 12 12 22 22 22 22 23 23 23 23 15 15 15 15 25 25 25 25 15 15 15 15 28 28 28 28 17 17 17 17 20 20 20 20 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 27 27 27 27 31 31 31 31 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 36 36 36 36 38 38 38 38 4 10 4 10 6 8 6 8 11 16 11 16 5 9 5 9 17 20 17 20 5 19 5 19 12 21 12 21 6 14 6 14 13 18 13 18 3 19 3 19 15 39 15 39 24 43 24 43 12 22 12 22 17 40 17 40 11 23 11 23 24 45 24 45 15 25 15 25 20 42 20 42 16 41 16 41 18 44 18 44 8 23 8 23 26 46 26 46 27 47 27 47 14 28 14 28 29 49 29 49 13 28 13 28 30 50 30 50 10 41 10 41 10 44 10 44 21 48 21 48 19 48 19 48 27 31 27 31 26 32 26 32 30 33 30 33 23 32 23 32 35 51 35 51 36 52 36 52 29 34 29 34 28 34 28 34 37 53 37 53 38 54 38 54 36 55 36 55 35 56 35 56 38 57 38 57 37 58 37 58 32 56 32 56 34 58 34 58 0.0187 -179.9907 -179.9999 -0.0093 0.0231 -179.9677 -179.9584 0.0508 179.9722 0.0047 -0.0466 179.9859 -0.0372 179.9582 179.9722 -0.0325 0.014 -179.9763 -179.9951 0.0145 -0.0463 179.9529 179.9444 -0.0564 0.0185 -179.9561 -179.9721 0.0533 0.0136 -179.9987 -179.9817 0.0059 -179.9676 0.0218 0.0277 -179.9829 0.0278 -179.9714 -179.959 0.0418 -0.0224 -179.9985 179.9648 -0.0113 0.0151 -179.9779 -179.9857 0.0213 -0.0281 179.9794 179.9377 -0.0548 -0.0049 179.9876 -179.9718 0.0206 -0.0928 179.9018 179.8806 -0.1248 -0.0086 179.9511 -179.9829 -0.0232 -0.0456 179.9516 179.9655 -0.0373 0.0072 179.9938 179.9964 -0.017 -0.0143 -179.9984 179.9763 -0.0079 0.014 179.9926 -179.9765 0.0021 0.0965 -179.8984 -179.9107 0.0945 179.9197 -0.0567 -0.0729 179.9507 179.955 -0.0622 -0.0503 179.9324 0.0298 179.9961 -179.9677 -0.0013 -179.977 -0.0082 0.0202 179.9891 0.0042 -179.9625 179.9811 0.0144 -0.0094 -179.9949 179.957 -0.0286 0.0098 179.9944 -179.9831 0.0015 -0.0253 179.9956 179.9874 0.0083 0.0282 -179.995 -179.9783 -0.0016 -0.0317 179.9916 -179.9939 0.0294 -0.002 -179.9764 179.9754 0.0009 -0.0247 179.9758 179.9919 -0.0076 -0.0281 179.97 -179.9979 0.0002 0.0502 -179.9503 -179.9747 0.0248 179.9483 -0.0236 -0.026 -179.9978 179.9899 -0.0071 -0.0095 179.9934 0.0017 -179.971 179.9873 0.0146 0.0163 179.9896 -179.9818 -0.0085 -179.969 0.0045 0.0291 -179.9974 179.9515 -0.0167 -0.0209 -179.9892 0.0112 -179.9915 179.9836 -0.0192 -0.0053 -179.9975 179.9918 -0.0004 -0.0202 179.9846 -179.9942 0.0107 0.0301 -179.9805 179.9989 -0.0117 0.0044 179.9967 -179.9928 -0.0005 -0.0095 -179.9989 179.9857 -0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 36046 NPrTT= 188436 LenC2= 26636 LenP2D= 80776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 420 RedAO= T EigKep= 1.50D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01677 0.01712 0.01733 0.01752 0.01759 0.01770 0.01774 0.01776 0.01795 0.01798 0.01807 0.01815 0.01823 0.01843 0.01869 0.01877 0.01881 0.01885 0.01888 0.01914 0.01921 0.01944 0.01978 0.01997 0.02010 0.02019 0.02031 0.02031 0.02036 0.02041 0.02044 0.02050 0.02052 0.02078 0.02082 0.02084 0.02085 0.02086 0.02088 0.02088 0.02090 0.02112 0.02125 0.02171 0.02174 0.02176 0.02176 0.02179 0.02184 0.02189 0.02194 0.02217 0.02239 0.02255 0.02308 0.12600 0.15990 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 0.16025 0.16080 0.22000 0.22000 0.22138 0.22465 0.22499 0.22502 0.22629 0.23175 0.23359 0.23539 0.23731 0.23894 0.23932 0.24263 0.24449 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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 A114 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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 2.73427 2.76196 2.70292 2.73012 2.72130 2.72254 2.72189 2.75567 2.71518 2.79337 2.63872 2.68022 2.78247 2.70854 2.78903 2.68260 2.76477 2.71406 2.69856 2.70629 2.74617 2.66615 2.66300 2.75251 2.67089 2.70653 2.06673 2.67847 2.62387 2.06430 2.07092 2.61954 2.06569 2.65634 2.06446 2.07094 2.65470 2.06442 2.68458 2.06678 2.68537 2.06720 2.06941 2.68342 2.06879 2.74030 2.71631 2.71576 2.67401 2.07371 2.75541 2.72027 2.72205 2.63522 2.07239 2.63550 2.07241 2.63250 2.07253 2.63116 2.07229 2.71343 2.07031 2.07030 2.71774 2.07037 2.07041 2.08732 2.09434 2.10152 2.11766 2.08509 2.08044 2.09240 2.09425 2.09654 2.08607 2.09782 2.09929 2.08239 2.07253 2.12827 2.10053 2.07145 2.11120 2.10148 2.07315 2.10855 2.09735 2.07251 2.11332 2.09941 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0.00034 -0.00006 0.00001 -0.00008 -0.00001 -0.00003 0.00005 -0.00001 0.00007 0.00000 -0.00007 0.00006 -0.00001 0.00001 -0.00003 0.00008 0.00004 -0.00002 0.00002 -0.00008 -0.00005 0.00004 0.00001 0.00005 0.00001 -0.00008 -0.00007 -0.00005 -0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00009 0.00013 0.00007 0.00002 -0.00001 -0.00005 -0.00008 0.00004 0.00002 -0.00004 -0.00006 -0.00014 -0.00011 -0.00009 -0.00006 0.00009 0.00008 0.00003 0.00002 0.00007 0.00007 0.00004 0.00003 0.00001 0.00000 0.00005 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 2.73392 2.76202 2.70119 2.72986 2.72002 2.72126 2.72077 2.75578 2.71390 2.79419 2.63805 2.68010 2.78325 2.70930 2.78921 2.68247 2.76469 2.71494 2.69860 2.70664 2.74549 2.66633 2.66298 2.75199 2.67098 2.70700 2.06676 2.67803 2.62352 2.06390 2.07081 2.61895 2.06543 2.65635 2.06427 2.07086 2.65452 2.06431 2.68444 2.06668 2.68513 2.06727 2.06921 2.68310 2.06876 2.73916 2.71648 2.71591 2.67353 2.07373 2.75438 2.72062 2.72236 2.63453 2.07231 2.63479 2.07233 2.63164 2.07247 2.63034 2.07222 2.71397 2.07010 2.07009 2.71852 2.07015 2.07022 2.08651 2.09490 2.10178 2.11844 2.08467 2.08008 2.09283 2.09390 2.09646 2.08602 2.09809 2.09907 2.08159 2.07240 2.12920 2.10099 2.07168 2.11052 2.10181 2.07319 2.10819 2.09771 2.07297 2.11251 2.10014 2.07268 2.11037 2.08385 2.08733 2.11200 2.08558 2.12570 2.07190 2.08560 2.12514 2.07245 2.06362 2.15771 2.06186 2.14603 2.10394 2.03321 2.08511 2.09232 2.10576 2.12331 2.09332 2.06655 2.10645 2.07545 2.10129 2.11919 2.08984 2.07415 2.11500 2.10189 2.06630 2.10900 2.07189 2.10229 2.11315 2.10279 2.06724 2.14126 2.09950 2.04242 2.14194 2.09859 2.04265 2.09711 2.09283 2.09325 2.13411 2.10112 2.04795 2.06949 2.13658 2.07711 2.06933 2.13637 2.07749 2.12654 2.07560 2.08104 2.08283 2.12857 2.07179 2.06871 2.13885 2.07563 2.10584 2.07587 2.10147 2.10577 2.07600 2.10141 2.10979 2.07286 2.10054 2.10796 2.07270 2.10253 2.10010 2.09853 2.08455 2.10006 2.09848 2.08464 2.10089 2.09836 2.08393 2.10033 2.09896 2.08390 0.00003 -3.14152 -3.14156 0.00007 0.00015 3.14152 -3.14144 -0.00007 3.14152 -0.00012 -0.00007 3.14147 -0.00005 3.14154 3.14150 -0.00009 0.00001 3.14159 -3.14155 0.00004 -0.00030 3.14128 3.14151 -0.00009 0.00036 -3.14123 -3.14145 0.00013 -0.00009 3.14155 3.14150 -0.00004 -3.14156 0.00009 0.00003 -3.14150 0.00027 -3.14131 -3.14138 0.00022 0.00001 -3.14157 -3.14152 0.00008 -0.00001 -3.14153 3.14157 0.00005 -0.00009 -3.14152 3.14156 0.00013 0.00010 -3.14151 -3.14155 0.00003 -0.00052 3.14121 3.14108 -0.00037 -0.00009 3.14140 3.14150 -0.00020 0.00000 3.14158 3.14153 -0.00007 -0.00003 3.14153 -3.14156 0.00000 -0.00003 3.14156 3.14157 -0.00002 0.00002 -3.14156 -3.14158 0.00002 0.00038 -3.14135 -3.14137 0.00009 3.14145 -0.00018 0.00002 3.14157 3.14137 -0.00026 -0.00009 3.14147 -0.00003 3.14159 3.14157 0.00001 3.14158 0.00000 -0.00002 3.14158 0.00002 3.14158 -3.14158 -0.00002 0.00001 3.14159 -3.14156 0.00002 -0.00002 3.14157 3.14159 -0.00001 -0.00002 3.14156 -3.14158 0.00000 0.00006 -3.14148 3.14158 0.00004 -0.00001 3.14153 -3.14150 0.00004 -0.00013 3.14152 3.14151 -0.00003 -0.00002 -3.14159 -3.14158 0.00004 0.00002 -3.14158 -3.14159 0.00000 0.00012 -3.14149 -3.14152 0.00005 3.14151 -0.00008 -0.00003 3.14157 3.14153 -0.00004 -0.00004 3.14157 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 3.14158 0.00000 -0.00001 -3.14159 -3.14158 -0.00001 0.00001 3.14158 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00002 -3.14157 -3.14157 0.00002 0.00001 -3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000522 0.000095 0.005368 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.824739e-06 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 R65 R66 R67 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 2 3 7 4 10 6 8 5 9 6 14 19 11 16 12 21 13 18 17 20 12 22 23 15 25 15 39 28 17 40 41 20 42 24 43 44 24 45 26 46 27 47 48 29 49 27 31 32 30 50 30 33 34 35 51 36 52 37 53 38 54 36 55 56 38 57 58 1.4469 1.4616 1.4303 1.4447 1.44 1.4407 1.4404 1.4582 1.4368 1.4782 1.3963 1.4183 1.4724 1.4333 1.4759 1.4196 1.4631 1.4362 1.428 1.4321 1.4532 1.4109 1.4092 1.4566 1.4134 1.4322 1.0937 1.4174 1.3885 1.0924 1.0959 1.3862 1.0931 1.4057 1.0925 1.0959 1.4048 1.0924 1.4206 1.0937 1.421 1.0939 1.0951 1.42 1.0948 1.4501 1.4374 1.4371 1.415 1.0974 1.4581 1.4395 1.4404 1.3945 1.0967 1.3946 1.0967 1.3931 1.0967 1.3924 1.0966 1.4359 1.0956 1.0956 1.4382 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A114 2 2 3 1 1 4 1 1 6 2 2 5 4 4 6 3 3 5 1 1 11 3 3 12 4 4 13 2 2 17 7 7 12 8 8 11 9 9 15 5 5 15 13 13 14 7 7 17 10 10 16 9 9 20 6 6 24 10 10 18 8 8 24 11 11 26 12 12 27 19 19 21 13 13 29 22 22 27 23 23 26 15 15 30 25 25 30 28 28 29 26 26 35 27 27 36 29 29 37 30 30 38 31 31 36 32 32 35 33 33 38 34 34 37 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 37 37 37 38 38 38 3 7 7 4 10 10 6 8 8 5 9 9 6 14 14 5 19 19 11 16 16 12 21 21 13 18 18 17 20 20 12 22 22 11 23 23 15 25 25 15 39 39 14 28 28 17 40 40 16 41 41 20 42 42 24 43 43 18 44 44 24 45 45 26 46 46 27 47 47 21 48 48 29 49 49 27 31 31 26 32 32 30 50 50 30 33 33 29 34 34 35 51 51 36 52 52 37 53 53 38 54 54 36 55 55 35 56 56 38 57 57 37 58 58 119.5945 119.9971 120.4084 121.333 119.4667 119.2002 119.8856 119.9917 120.1227 119.5232 120.1964 120.2804 119.3121 118.747 121.9409 120.3515 118.6856 120.9629 120.4062 118.7829 120.8109 120.1695 118.7461 121.0844 120.2874 118.7415 120.9711 119.3667 119.5599 121.0734 119.527 121.7332 118.7398 119.4972 121.777 118.7257 118.2613 123.5787 118.16 122.9489 120.4865 116.5646 119.475 119.8767 120.6483 121.6824 119.9586 118.359 120.7042 118.9695 120.3263 121.4499 119.7755 118.7746 121.1831 120.4365 118.3804 120.8521 118.7717 120.3763 121.0901 120.4818 118.428 122.6757 120.2445 117.0798 122.7274 120.2111 117.0615 120.1724 119.9002 119.9274 122.2651 120.3684 117.3665 118.5656 122.4251 119.0093 118.5657 122.4076 119.0267 121.8306 118.9164 119.253 119.3364 121.9578 118.7057 118.5312 122.5476 118.9212 120.6497 118.9971 120.3532 120.6472 119.0032 120.3495 120.8752 118.8388 120.286 120.772 118.8286 120.3994 120.3349 120.1548 119.5103 120.3322 120.1527 119.5151 120.3787 120.1333 119.4879 120.3472 120.1696 119.4832 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 3 3 7 7 2 2 7 7 2 2 3 3 1 1 10 10 1 1 4 4 1 1 8 8 1 1 6 6 2 2 9 9 2 2 5 5 4 4 14 14 4 4 6 6 3 3 5 5 1 1 16 16 1 1 11 11 3 3 21 21 3 3 12 12 4 4 18 18 4 4 13 13 2 2 20 20 2 2 17 17 7 7 22 22 7 7 12 12 8 8 11 11 9 9 25 25 9 9 15 15 5 5 39 39 13 13 14 14 7 7 40 40 9 9 42 42 6 6 43 43 8 8 45 45 11 11 46 46 12 12 47 47 13 13 49 49 22 22 31 31 22 22 27 27 23 23 26 26 15 15 50 50 25 25 33 33 25 25 30 30 28 28 29 29 26 26 51 51 27 27 52 52 29 29 53 53 30 30 54 54 31 31 55 55 33 33 57 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 7 7 7 7 7 7 7 7 8 8 8 8 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 10 10 10 10 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 14 14 14 14 19 19 19 19 11 11 11 11 16 16 16 16 12 12 12 12 21 21 21 21 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 12 12 12 12 22 22 22 22 23 23 23 23 15 15 15 15 25 25 25 25 15 15 15 15 28 28 28 28 17 17 17 17 20 20 20 20 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 27 27 27 27 31 31 31 31 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 36 36 36 36 38 38 38 4 10 4 10 6 8 6 8 11 16 11 16 5 9 5 9 17 20 17 20 5 19 5 19 12 21 12 21 6 14 6 14 13 18 13 18 3 19 3 19 15 39 15 39 24 43 24 43 12 22 12 22 17 40 17 40 11 23 11 23 24 45 24 45 15 25 15 25 20 42 20 42 16 41 16 41 18 44 18 44 8 23 8 23 26 46 26 46 27 47 27 47 14 28 14 28 29 49 29 49 13 28 13 28 30 50 30 50 10 41 10 41 10 44 10 44 21 48 21 48 19 48 19 48 27 31 27 31 26 32 26 32 30 33 30 33 23 32 23 32 35 51 35 51 36 52 36 52 29 34 29 34 28 34 28 34 37 53 37 53 38 54 38 54 36 55 36 55 35 56 35 56 38 57 38 57 37 58 37 58 32 56 32 56 34 58 34 0.0105 -179.9925 -180.0015 -0.0045 0.0021 180.0037 -179.9859 0.0158 179.9886 0.0028 -0.0235 179.9907 -0.0111 179.9903 179.992 -0.0066 0.0039 180.0048 -179.9991 0.0018 -0.0138 179.984 179.9845 -0.0177 0.0119 -179.9784 -179.9864 0.0233 -0.0008 179.9952 179.9978 -0.0062 -179.9924 0.0063 0.0089 -179.9923 0.0132 -179.9845 -179.9827 0.0196 0.0011 -179.995 -180.003 0.0008 0.0019 -179.9922 179.9996 0.0056 0.0034 -179.9929 179.9889 -0.0074 -0.0004 -180.005 -179.9862 0.0092 -0.0317 179.9589 179.9584 -0.0511 -0.0133 179.9782 179.9965 -0.012 -0.0065 179.9915 179.9948 -0.0073 -0.0011 179.9972 -180.0024 -0.0041 -0.0016 180.0005 179.9975 -0.0004 0.0034 -179.9978 -179.9957 0.0031 0.024 -179.9669 -179.9796 0.0295 179.9793 -0.0138 -0.0171 179.9899 179.989 -0.0169 -0.0203 179.9737 0.0015 179.9994 180.0034 0.0014 180.0014 -0.0023 -0.0007 179.9957 0.0012 180.0033 -180.0025 -0.0005 -0.0003 180.0011 -180.0023 -0.0009 -0.0002 179.9978 180.0044 0.0023 -0.0037 179.9974 -180.0021 -0.0009 0.0083 -179.9899 180.0024 0.0042 -0.0024 179.9958 -179.994 0.0042 -0.0055 180.0009 179.9878 -0.0058 -0.0023 -179.9991 -179.9964 0.0068 -0.0011 -180.0003 -179.9975 0.0033 0.0153 -179.9878 -179.9909 0.006 179.9902 -0.0092 -0.0033 179.9973 179.9924 -0.0063 -0.0044 179.9969 -0.0015 179.9993 -180.0029 -0.0021 0.0022 -179.9986 -179.9986 0.0006 179.9995 -0.0012 0.0003 -180.0004 -180.0021 -0.0007 -0.0013 180.0001 -0.0011 179.9997 179.9983 -0.001 -0.0001 -180.0001 179.9986 -0.0014 -0.0005 -180.0013 180.0002 -0.0006 0.0012 180.0015 -180.0003 0.0001 0.0028 -179.9971 -179.9979 0.0021 -0.0002 -180.0005 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.4065999999996 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-0.0038 0.0517 -178.7900 -182.3001 -230.0149 0.0706 -0.0060 0.0008 18.2450 14.7349 -32.9799 0.0706 -0.0060 0.0008 -2.1897 1.7523 0.0712 -1.4732 -1.3030 -0.6234 -0.6357 1.6705 0.0479 -0.2138 -26327.7253 -3796.2655 -257.0883 -7.0841 -0.7416 11.0152 -0.1783 0.0359 0.0095 -5128.2907 -5723.1608 -858.1095 0.7972 0.0180 2.3609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.4065999999996 AuxInfo=1/0/N:38,37,36,35,24,34,33,32,31,21,19,20,17,18,16,28,25,23,22,14,10,30,29,27,26,15,8,6,9,7,13,12,11,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s13s14;s7;s10s16;s9;s6;s10s18;s8;s11;s12;s19s21;s13;s22;s23s26;s15;s25;s28s29;s26;s27;s29;s30;s31;s32s35;s33;s34s37;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s28;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3225372 0.0438434 0.0385968 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= 377 379 379 379 380 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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= 36046 NPrTT= 188436 LenC2= 26495 LenP2D= 80044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 420 RedAO= T EigKep= 2.03D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 376 377 377 377 377 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1457.76024829599 -1457.90762242860 -0.147374132610 -1458.11266815227 -0.205045723666 -1458.12544711805 -0.012778965784 -1458.10586051848 0.019586599568 -1458.11725200312 -0.011391484636 -1458.16685554310 -0.049603539977 -1458.16553864404 0.001316899057 -1458.16756900128 -0.002030357236 -1458.16776120424 -0.000192202966 -1458.16779214862 -0.000030944382 -1458.16779311438 -0.000000965756 -1458.16779316676 -0.000000052380 -1458.16779318725 -0.000000020485 -1458.16779318784 -0.000000000595 -1458.16779318824 -0.000000000404 -1458.16779318831 -0.000000000067 -1458.16779318829 0.000000000026 -1458.16779319 18 1.453016523402e+03 -1.045824013929e+04 4.010721907670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 552906 IEndB= 552906 NGot= 402653184 MDV= 402293739 LenX= 402293739 LenY= 402116898 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. 7.31002984e-03 -1.89273919e-02 -1.50679513e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004037560 0.019354225 0.000022353 -0.000830752 -0.002153552 -0.000008109 -0.000171755 -0.018139227 -0.000029430 0.005622070 0.019271441 -0.000008758 0.036744494 -0.023567435 -0.000001253 -0.014655557 -0.017752135 0.000029072 0.016322008 0.007017645 -0.000009958 0.014709446 -0.019190212 0.000028733 -0.009908006 -0.001484419 -0.000018072 -0.000265904 -0.000147637 0.000012941 -0.031632883 0.018680602 0.000046322 -0.034301643 -0.017425255 -0.000089506 0.026410332 0.029195149 -0.000004237 -0.033626607 -0.012726272 0.000035639 0.007007492 -0.026940901 -0.000023487 -0.002007804 0.019033253 0.000027179 -0.034736501 0.006573032 -0.000009299 -0.000837345 0.022848058 0.000014909 0.017937120 -0.001870351 0.000010964 0.035532891 0.006488406 -0.000030207 -0.017545695 -0.002636922 0.000008940 0.020393614 0.007836963 -0.000007357 0.021284527 -0.007691240 0.000031062 -0.000535112 -0.005717112 -0.000029612 -0.016520801 0.009923662 -0.000012637 0.011355445 0.026682508 0.000082792 0.010372248 -0.026904637 -0.000050563 -0.001760306 -0.007619278 0.000029615 -0.014183252 0.026088110 0.000034111 -0.012812413 -0.026946987 0.000029610 -0.021880840 0.011790136 -0.000029862 -0.021772315 -0.011249823 -0.000050466 0.024532727 0.010096867 -0.000076054 0.025911194 -0.011651834 -0.000066399 0.004045767 0.031043554 0.000092921 0.002811092 -0.030993003 -0.000057483 -0.002668609 0.032284849 -0.000005837 -0.005302262 -0.032507680 0.000063541 -0.001500921 -0.004473567 0.000005412 -0.007703490 -0.001482645 -0.000001258 0.002889560 0.004658408 0.000000594 0.007426677 -0.001077377 -0.000004639 0.008179141 0.001716737 0.000002682 -0.003158128 0.004544587 0.000007297 -0.008208308 0.001844480 -0.000017353 0.002644884 0.004774427 0.000005305 0.002498406 -0.004884750 0.000005020 -0.000064275 -0.005731678 0.000016492 -0.000657733 0.005133481 0.000002030 -0.001282677 -0.003962789 0.000003846 0.002387442 0.005640519 0.000023016 0.002198578 -0.005715158 -0.000008476 -0.002095361 0.005723795 0.000006175 -0.002596211 -0.005428053 0.000015287 -0.005225377 0.003847963 -0.000001319 -0.005270353 -0.003658737 -0.000020489 0.005421491 0.003551856 -0.000015041 0.005118111 -0.003914047 -0.000006703 0.036744494 0.012594606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1458.20193041202 -1458.20196657160 -0.000036159585 -1458.20195859941 0.000007972193 -1458.20196967088 -0.000011071474 -1458.20197014993 -0.000000479050 -1458.20197019486 -0.000000044933 -1458.20197020357 -0.000000008708 -1458.20197020498 -0.000000001410 -1458.20197020497 0.000000000014 -1458.20197020498 -0.000000000012 -1458.20197020488 0.000000000100 -1458.20197020 11 1.450640732062e+03 -1.036774117894e+04 3.966848221647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 552906 IEndB= 552906 NGot= 402653184 MDV= 402293739 LenX= 402293739 LenY= 402116898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.923811 -9.923664 -9.923585 -9.923571 -9.923454 -9.923368 -9.923306 -9.923211 -9.923082 -9.923067 -9.922883 -9.922286 -9.920877 -9.920748 -9.920275 -9.919941 -9.919722 -9.919030 -9.911068 -9.910838 -9.910824 -9.910591 -9.910444 -9.909938 -9.909846 -9.909812 -9.909729 -9.909665 -9.909503 -9.909418 -9.909387 -9.908906 -9.908807 -9.908373 -9.908280 -9.908187 -9.907989 -9.907436 -0.824213 -0.808310 -0.798272 -0.787680 -0.779937 -0.759572 -0.747731 -0.738498 -0.721876 -0.714885 -0.704953 -0.704276 -0.686613 -0.683587 -0.674190 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1.458665 1.499826 1.521168 1.539644 1.561168 22.223192 22.378747 22.422224 22.473356 22.488152 22.500630 22.522897 22.538988 22.554101 22.566176 22.567839 22.593533 22.619479 22.627580 22.637106 22.645650 22.650962 22.671673 22.679152 22.684974 22.698470 22.729507 22.739803 22.746452 22.750449 22.756938 22.766770 22.774262 22.778533 22.786247 22.788273 22.806984 22.812071 22.815696 22.820933 22.827711 22.833486 22.853655 15.953072 15.953707 15.951806 15.953053 15.951993 15.952351 15.951971 15.952460 15.952284 15.952714 15.952556 15.951905 15.953166 15.952142 15.952940 15.952838 15.952634 15.952364 15.955514 15.955526 15.955465 15.955363 15.954083 15.952776 15.954079 15.954839 15.954444 15.954719 15.952769 15.953219 15.952649 15.952448 15.953194 15.951891 15.952230 15.953373 15.953246 15.951602 1.459492 1.471939 1.481701 1.490996 1.496364 1.513132 1.529440 1.532772 1.560367 1.583450 1.589292 1.583499 1.629496 1.629851 1.685135 1.648693 1.693253 1.670745 1.673243 1.475564 1.566713 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2.405353 1.593892 2.359782 2.406868 1.585126 2.543732 1.868917 2.351222 2.720775 3.104793 3.234244 2.634876 2.993739 3.038927 2.889858 1.631410 2.970926 3.100314 2.937060 3.293024 2.728657 2.479940 2.656662 2.001658 1.642444 2.282150 2.216858 2.126159 2.228570 2.230619 2.198094 2.220858 2.169030 2.322035 2.482124 2.420821 2.416767 2.311727 2.620084 2.735868 2.878972 2.617715 2.795155 2.805055 2.963259 2.860080 2.780713 2.973953 2.873779 2.879438 2.797250 2.811070 2.765903 2.886128 2.649898 2.895892 2.928764 2.922563 2.677837 2.711818 2.836632 2.925862 2.825126 2.850201 2.875987 2.590196 2.992999 2.875747 2.870973 2.707432 2.885020 2.899426 2.936113 3.017509 3.087906 2.811857 2.877440 3.036382 3.176891 3.062659 3.078116 2.868917 2.937656 2.974749 3.073144 2.961177 3.075243 3.117696 3.164794 3.152621 3.024080 2.916663 2.962797 2.947144 2.928129 2.878039 2.874952 2.900260 2.918748 2.918902 2.926901 57.414351 57.409178 57.409601 57.409035 57.408621 57.409901 57.407829 57.408855 57.413638 57.397006 57.397433 57.417365 57.411750 57.411005 57.411233 57.407996 57.407342 57.404556 57.412257 57.413448 57.410274 57.409337 57.400507 57.404628 57.399695 57.401711 57.394766 57.390703 57.387354 57.396757 57.406445 57.392289 57.397512 57.394047 57.390345 57.395739 57.381320 57.376270 1.450640732062D+03 PT8465.400S 2017-07-15T05:33:29.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17422 0.81358 0.74715 0.45146 0.93030 0.93551 0.78517 -0.03462 0.07123 0.21875 1.17422 0.81357 0.74661 0.46454 0.92995 0.93328 0.78936 -0.03020 0.02542 0.21421 1.17423 0.81358 0.74619 0.47926 0.92917 0.93427 0.78451 -0.01096 0.08750 0.21668 1.17423 0.81358 0.74729 0.46211 0.92898 0.93543 0.78401 -0.10082 0.14391 0.21618 1.17424 0.81361 0.74939 0.42524 0.93238 0.93417 0.78160 -0.10744 -0.39405 0.21715 1.17426 0.81367 0.74964 0.44375 0.92318 0.93316 0.78300 -0.21781 -0.08482 0.21218 1.17425 0.81368 0.74996 0.43752 0.92613 0.93278 0.78481 -0.15197 -0.09751 0.21354 1.17426 0.81368 0.75042 0.43592 0.92476 0.93326 0.78245 -0.20721 -0.09448 0.21428 1.17426 0.81369 0.75031 0.43437 0.92198 0.93327 0.78534 -0.25132 -0.12554 0.21324 1.17422 0.81369 0.76017 0.35929 0.95385 0.93988 0.78003 -0.05414 -0.47065 0.19299 1.17426 0.81362 0.74898 0.44592 0.92901 0.93037 0.78024 -0.11559 -0.25223 0.21693 1.17426 0.81362 0.74912 0.44730 0.92860 0.92991 0.78092 -0.10900 -0.22609 0.21513 1.17425 0.81362 0.74959 0.44638 0.93027 0.93137 0.78291 -0.09956 -0.18052 0.21378 1.17428 0.81376 0.74305 0.62087 0.92765 0.94733 0.76592 0.47872 0.25836 0.24973 1.17424 0.81360 0.75416 0.38924 0.94633 0.93874 0.77832 -0.08939 -0.56875 0.19988 1.17430 0.81389 0.74686 0.56961 0.95155 0.93011 0.75994 0.22416 0.04800 0.24298 1.17431 0.81385 0.74820 0.57042 0.93665 0.94777 0.76192 0.16113 0.19953 0.24757 1.17430 0.81390 0.74689 0.57438 0.95143 0.93173 0.75985 0.20816 0.09188 0.24195 1.17430 0.81392 0.75022 0.55121 0.95159 0.93100 0.76151 0.20449 0.04089 0.23867 1.17431 0.81387 0.74790 0.56687 0.93579 0.94804 0.76203 0.14708 0.20173 0.24782 1.17430 0.81392 0.75008 0.55676 0.95096 0.93077 0.76112 0.21179 0.05442 0.23885 1.17430 0.81381 0.74372 0.61087 0.92241 0.94507 0.76514 0.27075 0.23959 0.25251 1.17430 0.81380 0.74371 0.61238 0.92214 0.94512 0.76477 0.27402 0.24004 0.25120 1.17433 0.81396 0.75094 0.52475 0.93334 0.95008 0.75931 0.01194 0.17461 0.24144 1.17430 0.81382 0.74432 0.60326 0.92148 0.94386 0.76492 0.17644 0.22536 0.25187 1.17425 0.81367 0.75730 0.38294 0.94348 0.93705 0.77983 -0.09354 -0.40691 0.19757 1.17425 0.81367 0.75735 0.38129 0.94311 0.93711 0.78011 -0.08821 -0.40716 0.19772 1.17430 0.81380 0.74580 0.62117 0.93041 0.94168 0.76523 0.28352 0.24845 0.25507 1.17426 0.81369 0.75731 0.39017 0.94243 0.93287 0.78022 -0.08942 -0.33411 0.20077 1.17425 0.81368 0.75653 0.39851 0.94644 0.93417 0.77932 -0.08062 -0.35186 0.19900 1.17433 0.81396 0.75246 0.54321 0.92662 0.94587 0.76047 0.07694 0.22185 0.24801 1.17434 0.81396 0.75244 0.54363 0.92636 0.94615 0.76048 0.07625 0.22225 0.24817 1.17434 0.81396 0.75242 0.54188 0.92520 0.94658 0.76045 0.06579 0.22006 0.24727 1.17434 0.81395 0.75250 0.54259 0.92666 0.94578 0.76002 0.06889 0.21391 0.24647 1.17436 0.81409 0.75417 0.52053 0.94394 0.92904 0.75721 0.11738 -0.00191 0.24377 1.17436 0.81409 0.75416 0.52045 0.94453 0.92837 0.75741 0.12172 -0.00665 0.24381 1.17436 0.81409 0.75427 0.51944 0.94469 0.92764 0.75739 0.12738 -0.01079 0.24455 1.17437 0.81409 0.75432 0.52063 0.94349 0.92930 0.75681 0.11190 0.00338 0.24422 0.52358 0.23758 0.52373 0.24090 0.52044 0.23134 0.52330 0.24581 0.52424 0.23562 0.52046 0.23329 0.52403 0.23814 0.52291 0.24208 0.52294 0.24312 0.52086 0.23762 0.52233 0.24546 0.51996 0.22448 0.52064 0.23142 0.52063 0.23143 0.52058 0.23205 0.52049 0.23204 0.52051 0.24256 0.52046 0.24266 0.52045 0.24320 0.52047 0.24333 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 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 C C H H H H H H H H H H H H H H H H H H H H -0.092748 -0.060954 -0.154424 -0.104891 0.473718 0.269789 0.216815 0.272655 0.350411 0.550668 0.328488 0.296240 0.237902 -0.979671 0.663635 -0.461402 -0.561343 -0.494469 -0.417806 -0.545441 -0.442951 -0.738168 -0.741494 -0.334712 -0.619634 0.514355 0.510753 -0.779431 0.431819 0.430580 -0.463715 -0.464029 -0.447952 -0.445115 -0.252577 -0.252250 -0.253011 -0.252495 0.238839 0.235373 0.248216 0.230894 0.240142 0.246246 0.237832 0.235007 0.233942 0.241521 0.232208 0.255560 0.247935 0.247938 0.247377 0.247476 0.236921 0.236877 0.236349 0.236204 0.00000 -9.92337 -9.92331 -9.92321 -9.92308 -9.92307 -9.92288 -9.92229 -9.92088 -9.92075 -9.92028 -9.91994 -9.91972 -9.91903 -9.91107 -9.91084 -9.91082 -9.91059 -9.91044 -9.90994 -9.90985 -9.90981 -9.90973 -9.90967 -9.90950 -9.90942 -9.90939 -9.90891 -9.90881 -9.90837 -9.90828 -9.90819 -9.90799 -9.90744 -0.82421 -0.80831 -0.79827 -0.78768 -0.77994 -0.75957 -0.74773 -0.73850 -0.72188 -0.71489 -0.70495 -0.70428 -0.68661 -0.68359 -0.67419 -0.66722 -0.65080 -0.64373 -0.63323 -0.60083 -0.58834 -0.58171 -0.57371 -0.56972 -0.55441 -0.54813 -0.54123 -0.53628 -0.53062 -0.51268 -0.49262 -0.48694 -0.47923 -0.47663 -0.46474 -0.45892 -0.44509 -0.44025 -0.43606 -0.42830 -0.41807 -0.41245 -0.41062 -0.40516 -0.40223 -0.39676 -0.39290 -0.38506 -0.38291 -0.38186 -0.37768 -0.37412 -0.37172 -0.36644 -0.36454 -0.36069 -0.35802 -0.35478 -0.35178 -0.34925 -0.33911 -0.33647 -0.33297 -0.33084 -0.32226 -0.31563 -0.31500 -0.30688 -0.30562 -0.29929 -0.29671 -0.29011 -0.28378 -0.28188 -0.27630 -0.27137 -0.26743 -0.25531 -0.24839 -0.23593 -0.23130 -0.22410 -0.21236 -0.19473 -0.18650 -0.17061 -0.10279 -0.08944 -0.07864 -0.05978 -0.04981 -0.04189 -0.03639 -0.01940 -0.01799 -0.00362 0.00546 0.02499 0.04232 0.06268 0.07868 0.08588 0.08868 0.09399 0.09884 0.09937 0.10157 0.10523 0.10840 0.11085 0.11376 0.12272 0.12515 0.12883 0.12941 0.13360 0.13487 0.13593 0.14537 0.14885 0.15116 0.16657 0.17367 0.17623 0.17815 0.18573 0.19086 0.19279 0.19360 0.19488 0.20314 0.20661 0.20984 0.21107 0.21228 0.21787 0.22377 0.22629 0.22893 0.23085 0.23899 0.24671 0.24934 0.25232 0.25477 0.25519 0.25658 0.25916 0.26053 0.26240 0.26717 0.26929 0.27043 0.27471 0.27906 0.28184 0.28450 0.28545 0.29414 0.29489 0.29707 0.30091 0.30226 0.30657 0.31030 0.31388 0.31660 0.31987 0.32073 0.32300 0.32425 0.32760 0.33603 0.33990 0.34027 0.34102 0.34230 0.34476 0.34873 0.35227 0.35344 0.35663 0.36025 0.36102 0.36293 0.36623 0.36647 0.36812 0.37180 0.37255 0.37783 0.37984 0.38057 0.38324 0.38342 0.39001 0.39331 0.39476 0.39665 0.39761 0.40245 0.40254 0.40640 0.40799 0.40807 0.41133 0.41404 0.41424 0.41967 0.42774 0.43202 0.43678 0.44361 0.44659 0.44762 0.45472 0.46080 0.46358 0.46751 0.47968 0.48576 0.48722 0.49264 0.49574 0.49666 0.50124 0.51057 0.51419 0.51920 0.52287 0.52898 0.53388 0.53563 0.54435 0.54536 0.55702 0.55948 0.56287 0.56692 0.57170 0.57296 0.57451 0.57636 0.57981 0.60165 0.60340 0.60565 0.61216 0.61948 0.62229 0.62928 0.63176 0.64297 0.64591 0.65642 0.66339 0.66845 0.67652 0.67794 0.68860 0.69088 0.69709 0.69955 0.70721 0.72776 0.73919 0.74633 0.75141 0.76673 0.77198 0.79051 0.79464 0.81244 0.82544 0.84241 0.84937 0.85532 0.86770 0.88198 0.88709 0.89533 0.91394 0.92606 0.93278 0.93672 0.94744 0.95004 0.96654 0.97214 0.97556 0.98140 0.98957 0.99360 1.00284 1.00798 1.01016 1.01401 1.02278 1.02610 1.04237 1.04541 1.06810 1.07529 1.08981 1.09417 1.09753 1.11011 1.11945 1.14416 1.14644 1.15183 1.15684 1.15880 1.16969 1.18542 1.20200 1.21681 1.22420 1.24205 1.25174 1.25242 1.26092 1.26782 1.27267 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0.51594 0.25523 0.51592 0.25516 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 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 C C H H H H H H H H H H H H H H H H H H H H 0.058641 -0.119476 -0.050736 -0.007631 0.505531 0.125639 0.129800 0.170462 0.267667 0.511610 0.340034 0.318282 0.252447 -0.949425 0.625481 -0.418106 -0.548635 -0.459362 -0.385420 -0.527918 -0.421746 -0.729988 -0.733010 -0.329020 -0.618753 0.484093 0.483313 -0.780707 0.421686 0.414681 -0.453444 -0.453192 -0.434821 -0.435432 -0.243171 -0.243264 -0.245120 -0.242873 0.237375 0.228794 0.244719 0.226043 0.234647 0.242954 0.233313 0.232562 0.232548 0.235355 0.229719 0.253704 0.244218 0.244246 0.242104 0.243161 0.229340 0.229338 0.228829 0.228918 0.00000 -8.34072440e-03 -7.79607513e-03 -1.84366448e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0212 -0.0198 -0.0005 0.0290 -177.8849 -181.3217 -232.1843 0.1012 0.0005 0.0004 19.2454 15.8086 -35.0540 0.1012 0.0005 0.0004 -2.3459 2.6228 0.2304 -1.3395 -0.3132 -0.0871 -0.9139 1.7950 0.0786 -0.0505 -26702.9359 -3945.2353 -261.8759 -2.9226 0.2969 7.4336 -0.0358 0.1911 0.0446 -5193.2002 -5866.1186 -894.9347 0.2844 0.0355 2.2112 0 -1458.2019702 2.841E-9 1.948E-4 14.3084556,11.7533206,-26.0617762,0.0752724,0.0003542,0.0003219 C01 [X(C38H20)] -0.0083407 -0.0077961 -0.0001844 @ -0.000510111 0.000442498 0.000022653 0.000018447 0.000097857 -0.000006273 0.000173321 -0.000299932 -0.000020781 0.000199793 0.000316408 0.000006229 0.000355913 -0.000142506 -0.000007588 -0.000603530 0.000254180 0.000007005 0.000638232 -0.000586784 -0.000018249 0.000367257 0.000226634 0.000016706 -0.000381026 -0.000693791 -0.000004666 -0.000086205 -0.000633672 0.000001255 -0.000053738 -0.000214148 0.000018068 0.000002248 0.000293277 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0.000009555 0.000000532 0.000082191 -0.000093312 0.000001480 0.000102958 -0.000041507 0.000000225 -0.000026530 -0.000106574 0.000000230 -0.000055497 0.000027242 -0.000000112 -0.000112765 -0.000032283 -0.000000583 0.000032504 0.000015518 -0.000001937 -0.000110967 -0.000045173 0.000000285 -0.000057770 -0.000001918 0.000003867 -0.000004073 0.000067087 -0.000000839 0.000042338 -0.000022752 0.000001776 0.000028648 0.000006429 0.000000826 0.000091207 -0.000038632 -0.000000593 0.000090704 0.000037408 0.000000721 -0.000118604 -0.000029462 0.000000403 -0.000117795 0.000037139 0.000000240 -0.000022461 -0.000163685 -0.000000475 -0.000016636 0.000167715 0.000000726 0.000023776 -0.000191363 0.000000605 0.000036959 0.000179241 0.000000514 456.4065999999996 AuxInfo=1/0/N:38,37,36,35,24,34,33,32,31,21,19,20,17,18,16,28,25,23,22,14,10,30,29,27,26,15,8,6,9,7,13,12,11,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s13s14;s7;s10s16;s9;s6;s10s18;s8;s11;s12;s19s21;s13;s22;s23s26;s15;s25;s28s29;s26;s27;s29;s30;s31;s32s35;s33;s34s37;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s28;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000139775 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C38H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 456.4065999999996 0 1 AuxInfo=1/0/N:38,37,36,35,24,34,33,32,31,21,19,20,17,18,16,28,25,23,22,14,10,30,29,27,26,15,8,6,9,7,13,12,11,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s13s14;s7;s10s16;s9;s6;s10s18;s8;s11;s12;s19s21;s13;s22;s23s26;s15;s25;s28s29;s26;s27;s29;s30;s31;s32s35;s33;s34s37;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s28;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19726.inp" -scrdir="/scratch/" chk=000139775-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 000139775 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 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 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 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 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 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| 0.000694 0.000195 0.004952 0.001547 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.307467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3492.0502584178 420 992 420 124 124 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 58 58 58 1.00e+00 60 F C38H20 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 0 456.4065999999996 AuxInfo=1/0/N:38,37,36,35,24,34,33,32,31,21,19,20,17,18,16,28,25,23,22,14,10,30,29,27,26,15,8,6,9,7,13,12,11,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s13s14;s7;s10s16;s9;s6;s10s18;s8;s11;s12;s19s21;s13;s22;s23s26;s15;s25;s28s29;s26;s27;s29;s30;s31;s32s35;s33;s34s37;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s28;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3225372 0.0438434 0.0385968 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= 36046 NPrTT= 188436 LenC2= 26495 LenP2D= 80044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 420 RedAO= T EigKep= 2.03D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 376 377 377 377 377 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1457.83478366135 -1457.96747753822 -0.132693876863 -1458.13240472620 -0.164927187983 -1458.13905372830 -0.006649002102 -1458.20414706508 -0.065093336778 -1458.20677132282 -0.002624257739 -1458.20486676153 0.001904561292 -1458.20601054008 -0.001143778548 -1458.20996243177 -0.003951891699 -1458.19560248294 0.014359948835 -1458.19878304084 -0.003180557904 -1458.20031971064 -0.001536669799 -1458.20196785812 -0.001648147476 -1458.20196947284 -0.000001614722 -1458.20196991417 -0.000000441334 -1458.20196997867 -0.000000064494 -1458.20196998662 -0.000000007951 -1458.20196998762 -0.000000001004 -1458.20196998767 -0.000000000047 -1458.20196998771 -0.000000000042 -1458.20196999 20 1.450640731921e+03 -1.036774119976e+04 3.966848239429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 553594 IEndB= 553594 NGot= 402653184 MDV= 402293051 LenX= 402293051 LenY= 402116210 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652180 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= 600000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 176 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 4.64D+03 3.41D+01. AX will form 176 AO Fock derivatives at one time. 176 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 4.88D+02 3.06D+00. 175 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 3.56D+00 1.44D-01. 175 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 1.57D-03 2.57D-03. 146 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 2.82D-07 3.63D-05. 28 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 6.67D-11 4.12D-07. 3 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 4.65D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 879 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 570.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1103.797 22.717 461.491 -0.010 -0.001 145.263 2117.970 121.0181176 .410 -0.036 -0.021 232.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT26430.700S 2017-07-15T07:25:12.000+02:00 -9.92381 -9.92366 -9.92359 -9.92357 -9.92345 -9.92337 -9.92331 -9.92321 -9.92308 -9.92307 -9.92288 -9.92229 -9.92088 -9.92075 -9.92028 -9.91994 -9.91972 -9.91903 -9.91107 -9.91084 -9.91082 -9.91059 -9.91044 -9.90994 -9.90985 -9.90981 -9.90973 -9.90967 -9.90950 -9.90942 -9.90939 -9.90891 -9.90881 -9.90837 -9.90828 -9.90819 -9.90799 -9.90744 -0.82421 -0.80831 -0.79827 -0.78768 -0.77994 -0.75957 -0.74773 -0.73850 -0.72188 -0.71489 -0.70495 -0.70428 -0.68661 -0.68359 -0.67419 -0.66722 -0.65080 -0.64373 -0.63323 -0.60083 -0.58834 -0.58171 -0.57371 -0.56972 -0.55441 -0.54813 -0.54123 -0.53628 -0.53062 -0.51268 -0.49262 -0.48694 -0.47923 -0.47663 -0.46474 -0.45892 -0.44509 -0.44025 -0.43606 -0.42830 -0.41807 -0.41245 -0.41062 -0.40516 -0.40223 -0.39676 -0.39290 -0.38506 -0.38291 -0.38186 -0.37768 -0.37412 -0.37172 -0.36644 -0.36454 -0.36069 -0.35802 -0.35478 -0.35178 -0.34925 -0.33911 -0.33647 -0.33297 -0.33084 -0.32226 -0.31563 -0.31500 -0.30688 -0.30562 -0.29929 -0.29671 -0.29011 -0.28378 -0.28188 -0.27630 -0.27137 -0.26743 -0.25531 -0.24839 -0.23593 -0.23130 -0.22410 -0.21236 -0.19473 -0.18650 -0.17061 -0.10279 -0.08944 -0.07864 -0.05978 -0.04981 -0.04189 -0.03639 -0.01940 -0.01799 -0.00362 0.00546 0.02499 0.04232 0.06268 0.07868 0.08588 0.08868 0.09399 0.09884 0.09937 0.10157 0.10523 0.10840 0.11085 0.11376 0.12272 0.12515 0.12883 0.12941 0.13360 0.13487 0.13593 0.14537 0.14885 0.15116 0.16657 0.17367 0.17623 0.17815 0.18573 0.19086 0.19279 0.19360 0.19488 0.20314 0.20661 0.20984 0.21107 0.21228 0.21787 0.22377 0.22629 0.22893 0.23085 0.23899 0.24671 0.24934 0.25232 0.25477 0.25519 0.25658 0.25916 0.26053 0.26240 0.26717 0.26929 0.27043 0.27471 0.27906 0.28184 0.28450 0.28545 0.29414 0.29489 0.29707 0.30091 0.30226 0.30657 0.31030 0.31388 0.31660 0.31987 0.32073 0.32300 0.32425 0.32760 0.33603 0.33990 0.34027 0.34102 0.34230 0.34476 0.34873 0.35227 0.35344 0.35663 0.36025 0.36102 0.36293 0.36623 0.36647 0.36812 0.37180 0.37255 0.37784 0.37984 0.38057 0.38324 0.38342 0.39001 0.39331 0.39476 0.39665 0.39761 0.40245 0.40254 0.40640 0.40799 0.40807 0.41133 0.41404 0.41424 0.41967 0.42774 0.43202 0.43678 0.44361 0.44659 0.44762 0.45472 0.46080 0.46358 0.46751 0.47968 0.48576 0.48722 0.49264 0.49574 0.49666 0.50124 0.51057 0.51419 0.51920 0.52287 0.52898 0.53388 0.53563 0.54435 0.54536 0.55702 0.55948 0.56287 0.56692 0.57170 0.57296 0.57451 0.57636 0.57981 0.60165 0.60340 0.60565 0.61216 0.61948 0.62229 0.62928 0.63176 0.64297 0.64591 0.65642 0.66339 0.66846 0.67652 0.67794 0.68860 0.69088 0.69709 0.69955 0.70720 0.72776 0.73919 0.74633 0.75141 0.76673 0.77198 0.79051 0.79464 0.81244 0.82544 0.84241 0.84937 0.85531 0.86770 0.88198 0.88709 0.89533 0.91394 0.92606 0.93278 0.93672 0.94744 0.95004 0.96654 0.97214 0.97556 0.98140 0.98957 0.99360 1.00284 1.00798 1.01016 1.01401 1.02278 1.02610 1.04237 1.04541 1.06810 1.07529 1.08981 1.09417 1.09753 1.11010 1.11945 1.14416 1.14644 1.15183 1.15684 1.15880 1.16969 1.18543 1.20200 1.21681 1.22420 1.24205 1.25174 1.25242 1.26092 1.26781 1.27267 1.27979 1.28938 1.29484 1.29807 1.30541 1.31729 1.32234 1.33731 1.34942 1.36860 1.38589 1.39941 1.40969 1.43386 1.45752 1.45866 1.49983 1.52117 1.53965 1.56117 22.22319 22.37875 22.42222 22.47336 22.48815 22.50063 22.52290 22.53899 22.55410 22.56618 22.56784 22.59353 22.61948 22.62758 22.63711 22.64565 22.65096 22.67167 22.67915 22.68497 22.69847 22.72951 22.73980 22.74645 22.75045 22.75694 22.76677 22.77426 22.77853 22.78625 22.78827 22.80698 22.81207 22.81570 22.82093 22.82771 22.83349 22.85366 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 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 C C H H H H H H H H H H H H H H H H H H H H 0.058644 -0.119481 -0.050734 -0.007627 0.505534 0.125637 0.129797 0.170456 0.267664 0.511612 0.340037 0.318287 0.252448 -0.949424 0.625480 -0.418108 -0.548635 -0.459362 -0.385420 -0.527919 -0.421746 -0.729989 -0.733013 -0.329020 -0.618753 0.484093 0.483314 -0.780707 0.421685 0.414679 -0.453444 -0.453193 -0.434821 -0.435431 -0.243172 -0.243264 -0.245120 -0.242873 0.237374 0.228794 0.244719 0.226043 0.234646 0.242954 0.233313 0.232562 0.232548 0.235355 0.229718 0.253704 0.244218 0.244246 0.242104 0.243161 0.229340 0.229337 0.228829 0.228918 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 37 38 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 C C 0.058644 -0.119481 -0.050734 -0.007627 0.505534 0.125637 0.129797 0.170456 0.267664 0.511612 0.340037 0.318287 0.252448 -0.712050 0.625480 -0.189314 -0.303916 -0.233319 -0.150774 -0.284965 -0.188433 -0.497427 -0.500464 -0.093665 -0.389034 0.484093 0.483314 -0.527003 0.421685 0.414679 -0.209225 -0.208947 -0.192717 -0.192270 -0.013832 -0.013926 -0.016291 -0.013955 -0.00016 8.33574096e-03 -7.79708453e-03 1.84386472e-04 1.10379705e+03 2.27168102e+01 4.61490508e+02 -9.83161642e-03 -1.43278692e-03 1.45263397e+02 -8.4858 -4.9155 -0.0035 0.0009 4.2713 4.6157 15.2502 40.8420 47.9039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2487 40.8388 47.8994 59.5023 81.9565 86.4283 109.9658 123.9654 147.8413 165.1461 181.2223 192.6342 218.9526 233.1118 253.8447 256.0876 298.0763 299.7957 312.3012 316.0881 346.0604 363.6268 370.0039 400.5392 420.0159 423.4393 431.8692 451.6568 469.0580 470.6390 483.9220 511.3275 514.3272 514.6174 528.5413 529.6601 538.3060 546.8731 556.4355 574.0857 575.3959 608.3665 617.5449 619.5966 624.4661 629.5561 642.6867 665.8508 680.3767 683.4704 724.4295 729.9787 748.5322 755.8083 758.7952 760.8174 767.0498 774.7262 785.9429 790.3551 796.8893 800.2589 806.7258 827.9767 851.4696 858.5506 865.3993 877.2015 878.6952 895.5137 899.6759 901.7673 908.6499 915.8383 924.2099 929.6193 934.7027 951.1773 965.3147 967.8899 968.4887 983.5651 986.3987 989.3688 989.9921 1002.6300 1015.6878 1016.9213 1018.2115 1041.0485 1064.4488 1095.2510 1111.4319 1133.7760 1133.8071 1137.2508 1165.2971 1171.7856 1172.3647 1186.9787 1194.8831 1206.4846 1214.6400 1223.8366 1235.1045 1249.8361 1256.9169 1259.4729 1274.1858 1285.3352 1300.3929 1303.9149 1307.7431 1315.4116 1327.9076 1342.0170 1344.8374 1375.3219 1381.4935 1388.1884 1401.6148 1408.0511 1411.9488 1414.7066 1423.2377 1435.2012 1438.0259 1439.9025 1444.3029 1456.1249 1461.0811 1473.5413 1484.5620 1491.9528 1501.4429 1525.8666 1547.4875 1561.6248 1570.5919 1578.5874 1581.1029 1599.2906 1601.9669 1610.6669 1613.8406 1619.8751 1635.6862 1638.8159 3116.2481 3118.5628 3118.7921 3123.6479 3124.1245 3127.9837 3130.3898 3134.7520 3140.5018 3141.4545 3142.1081 3143.5729 3146.0092 3148.3450 3161.0222 3161.1674 3164.9910 3165.6033 3170.5822 3174.2624 6.3664 4.3131 5.5372 4.2506 4.9444 6.0089 4.4975 5.2272 5.5187 4.4640 4.0603 7.4205 4.7522 4.4123 4.1268 5.6240 6.8073 4.1978 5.7192 4.2014 4.4875 4.5013 6.0350 6.7641 3.7156 7.0411 3.6027 5.1718 2.5410 2.4915 3.5955 6.0795 6.4813 4.1801 3.4382 7.7298 7.5345 3.3128 6.5210 3.3788 6.9031 3.6901 6.2308 3.9322 5.1937 6.7117 7.2954 7.1531 6.9319 2.8369 7.0852 4.4329 1.7192 1.2962 1.2985 6.4718 5.3930 2.9663 1.8301 5.4420 5.4780 1.7111 1.7845 2.3566 1.3519 1.5021 1.5924 1.8907 6.0823 4.6697 1.7365 5.9038 1.5967 1.7042 1.7033 6.0566 5.9606 2.5545 1.3882 1.4158 1.4209 1.3677 1.4572 1.3529 1.3619 4.5663 2.2854 5.2321 2.3182 4.5469 3.1781 3.2839 2.0351 9.8193 1.7085 1.7128 1.6928 1.0814 1.0908 1.3590 1.2924 1.3856 1.6702 1.5864 1.5871 1.7740 2.1886 2.5554 2.5561 2.0143 1.7262 2.8875 2.2662 1.9694 2.3524 3.7401 2.5570 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