Gaussian 09 GINC-KIMIK2076 CBGUSER 000202206 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 379.2427609999997 0 1 AuxInfo=1/0/N:10,11,23,24,29,19,21,20,22,27,28,14,16,15,17,25,26,8,9,6,7,12,13,18,4,5,3,2,1/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,27.1,29.4/rA:58P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s6;s7;s8;s9;s12;s13;s12;s13;s2;s14;s15;s16;s17;s19s21;s20s22;s18;s18;s25;s26;s27s28;s6;s7;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6851.inp" -scrdir="/scratch/" chk=000202206.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202206 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 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 2 3 4 5 18 6 32 7 33 8 10 30 9 11 31 12 34 35 13 36 37 38 39 40 41 42 43 14 16 15 17 19 44 20 45 21 46 22 47 25 26 23 48 24 49 23 50 24 51 52 53 27 54 28 55 29 56 29 57 58 1.6855 1.4847 1.7147 1.7412 1.3866 1.4847 1.0243 1.4932 1.037 1.5528 1.5332 1.1289 1.5528 1.5356 1.1285 1.502 1.1065 1.1119 1.5037 1.11 1.1082 1.0942 1.0976 1.0967 1.0947 1.0951 1.0986 1.4028 1.4048 1.4049 1.4019 1.398 1.0874 1.3966 1.0873 1.3962 1.0905 1.398 1.0938 1.4046 1.4015 1.3978 1.0885 1.399 1.0881 1.3994 1.0887 1.3979 1.0887 1.0873 1.0871 1.3953 1.0867 1.3966 1.0958 1.3999 1.0895 1.3994 1.09 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 2 2 2 3 3 4 1 1 1 6 1 1 7 4 4 4 8 8 10 5 5 5 9 9 11 6 6 6 12 12 34 7 7 7 13 13 36 6 6 6 38 38 39 7 7 7 41 41 42 8 8 14 9 9 15 12 12 19 13 13 20 12 12 21 13 13 22 2 2 25 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 18 18 27 18 18 28 25 25 29 26 26 29 27 27 28 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 3 4 5 4 5 5 18 6 32 32 7 33 33 8 10 30 10 30 30 9 11 31 11 31 31 12 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 14 16 16 15 17 17 19 44 44 20 45 45 21 46 46 22 47 47 25 26 26 23 48 48 24 49 49 23 50 50 24 51 51 21 52 52 22 53 53 27 54 54 28 55 55 29 56 56 29 57 57 28 58 58 115.1647 105.0613 98.1599 113.5332 118.9753 103.916 116.9065 119.9367 122.6601 116.3629 117.3927 115.5816 112.0303 110.0834 109.119 109.1875 110.9521 108.7758 108.6894 112.9191 107.2514 108.4059 110.3258 109.3122 108.5083 110.9873 110.1969 110.2005 111.198 109.4261 104.6507 112.2274 109.8086 110.714 108.9935 110.7211 104.048 112.5641 110.5736 111.0162 107.4878 107.4067 107.5756 112.517 111.1224 110.6485 107.8173 107.1012 107.4029 120.6365 119.7887 119.5748 119.6201 120.8193 119.5564 120.0661 120.1017 119.8322 120.1546 120.0234 119.8216 120.0834 119.8373 120.0793 120.0239 120.5492 119.4081 114.4646 123.204 122.2281 120.2627 119.7922 119.945 120.1867 119.8763 119.9369 120.25 119.8365 119.9135 120.3445 119.5843 120.071 119.7629 120.1521 120.085 119.7331 120.0917 120.1745 118.4124 119.7511 121.8291 118.0892 121.1499 120.757 120.3893 119.6819 119.9286 120.7399 119.3957 119.8636 120.138 119.9152 119.9466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 32 32 32 1 1 1 33 33 33 4 4 4 10 10 10 30 30 30 4 4 4 8 8 8 30 30 30 5 5 5 11 11 11 31 31 31 5 5 5 9 9 9 31 31 31 6 6 34 34 35 35 7 7 36 36 37 37 8 8 16 16 8 8 14 14 9 9 17 17 9 9 15 15 12 12 44 44 13 13 45 45 12 12 46 46 13 13 47 47 2 2 26 26 2 2 25 25 14 14 48 48 15 15 49 49 16 16 50 50 17 17 51 51 18 18 54 54 18 18 55 55 25 25 56 56 26 26 57 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 18 18 18 6 32 6 32 6 32 7 33 7 33 7 33 25 26 8 10 30 8 10 30 9 11 31 9 11 31 12 34 35 12 34 35 12 34 35 38 39 40 38 39 40 38 39 40 13 36 37 13 36 37 13 36 37 41 42 43 41 42 43 41 42 43 14 16 14 16 14 16 15 17 15 17 15 17 19 44 19 44 21 46 21 46 20 45 20 45 22 47 22 47 23 48 23 48 24 49 24 49 23 50 23 50 24 51 24 51 27 54 27 54 28 55 28 55 21 52 21 52 22 53 22 53 19 52 19 52 20 53 20 53 29 56 29 56 29 57 29 57 28 58 28 58 27 58 27 58 -51.3658 74.3148 -178.816 -105.6906 62.2147 20.9995 -171.0952 151.7117 -40.383 36.5159 172.2781 -88.2646 47.4976 144.3328 -79.905 -132.0805 51.5461 103.387 -134.6273 -15.9598 -65.2588 56.7269 175.3944 76.7154 -161.5361 -44.5577 -60.5337 61.2148 178.1932 -163.7856 72.5878 -42.4054 75.3222 -48.3043 -163.2976 -44.1883 -167.8148 77.1919 -60.2839 179.4812 60.1587 61.1759 -59.059 -178.3815 -179.2619 60.5031 -58.8193 -96.5581 142.0498 27.717 143.4431 22.051 -92.2818 24.2001 -97.192 148.4752 -67.7117 171.2745 52.0506 55.6471 -65.3666 175.4095 175.3771 54.3634 -64.8605 -102.5981 77.3272 20.4535 -159.6213 135.5683 -44.5065 -75.8367 104.9127 46.0216 -133.2291 159.8922 -19.3585 179.995 -0.0479 0.0696 -179.9734 -179.8935 0.1081 0.0325 -179.9659 -179.1231 1.1026 0.1371 -179.6372 179.0276 -2.5577 -0.2236 178.1912 -0.1157 179.9008 179.9272 -0.0564 0.1199 -179.7686 179.8947 0.0062 -0.0893 179.871 179.909 -0.1306 0.0539 179.8919 -178.379 1.459 -176.4242 2.5999 -0.0113 179.0127 176.4494 -2.8427 0.352 -178.94 0.059 -179.9378 -179.9575 0.0457 -0.29 -179.9931 179.5985 -0.1046 0.0437 -179.9595 -179.9166 0.0802 0.2033 179.9062 -179.6339 0.069 -0.4782 179.6509 -179.4809 0.6482 -0.2081 -179.8941 179.0869 -0.5991 0.6227 -179.5491 -179.5068 0.3215 -0.2707 179.9012 179.4138 -0.4143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 348 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= 27966 NPrTT= 140351 LenC2= 23791 LenP2D= 71041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 8.14D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 123 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00173 0.00230 0.00252 0.00323 0.00328 0.00352 0.00408 0.00486 0.00685 0.01098 0.01359 0.01505 0.01641 0.01688 0.01828 0.02016 0.02065 0.02070 0.02079 0.02089 0.02092 0.02095 0.02101 0.02104 0.02106 0.02110 0.02112 0.02113 0.02117 0.02119 0.02122 0.02124 0.02128 0.02138 0.02142 0.02171 0.02292 0.02502 0.02628 0.03493 0.03944 0.04354 0.04600 0.04835 0.04940 0.05071 0.05433 0.05489 0.05505 0.05554 0.05616 0.05712 0.06172 0.06816 0.08745 0.08995 0.09553 0.11291 0.11773 0.12010 0.12488 0.13094 0.13870 0.14738 0.15441 0.15703 0.15895 0.15951 0.15988 0.15992 0.15995 0.15998 0.15999 0.16000 0.16003 0.16007 0.16013 0.16018 0.16026 0.16051 0.16072 0.16092 0.16131 0.16235 0.16452 0.17932 0.18435 0.18769 0.19653 0.19838 0.20371 0.21855 0.21973 0.21995 0.22015 0.22043 0.22066 0.22770 0.23050 0.23545 0.23574 0.24038 0.24183 0.24450 0.25791 0.26717 0.27513 0.27676 0.28616 0.28995 0.29530 0.30839 0.31228 0.31716 0.32177 0.32344 0.32591 0.32904 0.32990 0.33095 0.33821 0.33957 0.34039 0.34151 0.34242 0.34286 0.34355 0.34499 0.34545 0.34773 0.34802 0.34905 0.34955 0.34969 0.35000 0.35070 0.35093 0.35121 0.35134 0.35143 0.35219 0.35507 0.36822 0.37086 0.39111 0.39491 0.41431 0.41594 0.41689 0.41823 0.42119 0.42533 0.43195 0.43954 0.44565 0.45158 0.45245 0.45479 0.45700 0.45962 0.46019 0.46314 0.46617 0.48129 0.48998 0.49748 0.51356 RFO step: Lambda=-3.38640335D-08. 1 2 3 0.00111442 0.00000104 0.00000000 0.00000049 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 3.35812 3.01952 3.26140 3.25183 2.68221 2.80355 1.93529 2.79958 1.93423 2.95768 2.91023 2.08995 2.95854 2.92063 2.08606 2.87405 2.09407 2.09216 2.87368 2.09322 2.09348 2.09422 2.08542 2.08556 2.09363 2.08800 2.08499 2.67977 2.68521 2.68533 2.67856 2.67280 2.07388 2.66835 2.07465 2.66832 2.07428 2.67099 2.07042 2.67151 2.67319 2.67146 2.07155 2.67477 2.07118 2.67462 2.07127 2.67057 2.06994 2.07102 2.07126 2.66995 2.06862 2.66997 2.06670 2.67360 2.07079 2.67384 2.07077 2.07011 1.98151 1.93879 1.66994 1.91437 2.17482 1.76224 2.14752 2.12504 2.04719 2.05029 2.24116 1.99728 2.02698 1.95927 1.90201 1.84909 1.96110 1.87789 1.91060 1.97516 1.89187 1.85991 1.93258 1.89838 1.90360 1.96418 1.90209 1.87769 1.93251 1.91140 1.87297 1.99466 1.86911 1.88608 1.90900 1.93313 1.86660 1.93790 1.92217 1.93294 1.88066 1.89209 1.89669 1.93881 1.93034 1.92777 1.87808 1.89287 1.89448 2.12518 2.08922 2.06867 2.09440 2.12267 2.06598 2.10991 2.08335 2.08991 2.11217 2.08369 2.08730 2.10742 2.08104 2.09466 2.10924 2.08952 2.08431 2.03669 2.12804 2.11687 2.09582 2.09269 2.09467 2.09438 2.09320 2.09561 2.09835 2.09116 2.09365 2.09857 2.08722 2.09733 2.08620 2.09841 2.09857 2.08601 2.09796 2.09922 2.08207 2.07920 2.12183 2.07098 2.09730 2.11488 2.09857 2.08670 2.09791 2.10935 2.07887 2.09497 2.08847 2.09692 2.09780 -0.39029 1.77692 -2.68972 -1.84294 0.92211 0.36190 3.12696 2.68563 -0.83250 0.57454 -2.77843 -1.58598 1.34424 2.54328 -0.80969 -2.25433 0.94722 1.39484 -2.70438 -0.65016 -1.36958 0.81439 2.86860 1.68053 -2.45183 -0.40514 -1.24666 0.90418 2.95086 -2.91584 1.21666 -0.80877 1.21619 -0.93449 -2.95993 -0.88812 -3.03880 1.21895 -1.07351 3.12803 1.02955 1.10939 -0.97226 -3.07073 -3.08845 1.11309 -0.98539 -1.29909 2.86695 0.86151 2.85590 0.73875 -1.26668 0.76435 -1.35280 2.92495 -1.13201 3.06686 0.96919 1.04430 -1.04002 -3.13769 3.13271 1.04839 -1.04928 -1.87816 1.24721 0.25544 -2.90238 2.31742 -0.84040 -1.49154 1.63186 0.60344 -2.55634 2.65651 -0.50327 3.12435 -0.02401 -0.00120 3.13362 -3.12364 0.02996 0.00225 -3.12734 3.12841 -0.02020 0.00443 3.13900 -3.12715 -0.00137 -0.00347 3.12232 -0.00112 3.13662 -3.13591 0.00183 -0.00025 3.13842 -3.13481 0.00386 -0.00099 -3.13607 3.12850 -0.00658 -0.00167 3.12714 -3.12750 0.00131 -3.07150 0.05633 0.01055 3.13837 3.07608 -0.07188 -0.00282 3.13240 0.00240 3.13854 -3.13534 0.00079 -0.00494 3.13737 3.13957 -0.00130 -0.00136 -3.13749 3.13371 -0.00242 0.00590 -3.13642 -3.12284 0.01804 -0.01156 3.13368 -3.13904 0.00620 -0.00395 3.14025 -3.13910 0.00510 0.00499 -3.13671 -3.14028 0.00121 0.00287 -3.13861 -3.14135 0.00035 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00147 -0.00136 -0.00147 -0.00049 -0.00055 -0.00047 -0.00070 -0.00076 -0.00068 -0.00064 -0.00070 -0.00062 0.00005 0.00008 0.00006 0.00028 0.00030 0.00028 0.00019 0.00022 0.00020 0.00060 0.00066 0.00069 0.00052 0.00058 0.00061 0.00060 0.00066 0.00069 -0.00020 -0.00013 -0.00020 -0.00005 0.00002 -0.00005 -0.00011 -0.00004 -0.00010 -0.00150 -0.00133 -0.00133 -0.00116 -0.00145 -0.00128 -0.00024 0.00003 -0.00033 -0.00007 -0.00037 -0.00010 0.00014 0.00009 -0.00002 -0.00007 -0.00015 -0.00006 0.00001 0.00010 0.00017 0.00008 -0.00009 -0.00018 -0.00021 -0.00006 0.00005 0.00021 0.00001 -0.00002 0.00006 0.00003 0.00005 0.00000 0.00015 0.00009 0.00001 0.00004 -0.00008 -0.00005 0.00002 0.00009 -0.00014 -0.00007 0.00011 0.00015 -0.00015 -0.00011 -0.00008 0.00014 0.00018 0.00041 0.00002 -0.00001 0.00005 0.00001 0.00002 0.00000 0.00008 0.00006 -0.00003 0.00000 -0.00006 -0.00002 -0.00006 -0.00004 -0.00013 -0.00010 0.00004 0.00000 -0.00001 -0.00004 -0.00010 0.00004 -0.00033 -0.00018 0.00004 -0.00004 0.00008 -0.00001 -0.00001 0.00008 -0.00016 -0.00007 3.35807 3.01952 3.26152 3.25181 2.68224 2.80358 1.93534 2.79953 1.93424 2.95767 2.91017 2.08997 2.95853 2.92069 2.08609 2.87398 2.09409 2.09217 2.87371 2.09320 2.09348 2.09421 2.08544 2.08554 2.09364 2.08797 2.08498 2.67979 2.68518 2.68535 2.67855 2.67277 2.07388 2.66834 2.07465 2.66829 2.07430 2.67102 2.07042 2.67146 2.67320 2.67145 2.07154 2.67477 2.07118 2.67462 2.07125 2.67055 2.06993 2.07101 2.07126 2.66997 2.06863 2.67000 2.06668 2.67355 2.07078 2.67382 2.07076 2.07011 1.98138 1.93895 1.66993 1.91438 2.17482 1.76224 2.14737 2.12482 2.04704 2.05037 2.24119 1.99723 2.02718 1.95935 1.90205 1.84897 1.96122 1.87780 1.91054 1.97527 1.89185 1.85987 1.93262 1.89834 1.90354 1.96416 1.90225 1.87764 1.93248 1.91145 1.87286 1.99480 1.86900 1.88612 1.90895 1.93310 1.86661 1.93789 1.92219 1.93288 1.88063 1.89213 1.89673 1.93874 1.93037 1.92782 1.87804 1.89288 1.89449 2.12524 2.08916 2.06868 2.09439 2.12269 2.06597 2.10990 2.08337 2.08989 2.11218 2.08369 2.08729 2.10741 2.08104 2.09467 2.10924 2.08955 2.08428 2.03674 2.12796 2.11688 2.09581 2.09270 2.09467 2.09438 2.09320 2.09560 2.09836 2.09115 2.09366 2.09858 2.08719 2.09734 2.08620 2.09839 2.09858 2.08600 2.09796 2.09922 2.08207 2.07917 2.12186 2.07096 2.09732 2.11489 2.09857 2.08672 2.09790 2.10934 2.07889 2.09495 2.08849 2.09691 2.09779 -0.39130 1.77595 -2.69065 -1.84305 0.92111 0.36175 3.12591 2.68548 -0.83355 0.57405 -2.77780 -1.58629 1.34504 2.54296 -0.80889 -2.25361 0.94820 1.39491 -2.70405 -0.64994 -1.36856 0.81566 2.86977 1.68017 -2.45208 -0.40550 -1.24813 0.90281 2.94939 -2.91632 1.21612 -0.80925 1.21550 -0.93525 -2.96061 -0.88875 -3.03950 1.21832 -1.07346 3.12811 1.02961 1.10967 -0.97195 -3.07045 -3.08826 1.11330 -0.98519 -1.29849 2.86761 0.86221 2.85642 0.73933 -1.26607 0.76495 -1.35214 2.92564 -1.13221 3.06673 0.96899 1.04425 -1.04000 -3.13773 3.13260 1.04836 -1.04938 -1.87966 1.24588 0.25411 -2.90354 2.31597 -0.84168 -1.49178 1.63189 0.60311 -2.55641 2.65614 -0.50337 3.12450 -0.02392 -0.00122 3.13355 -3.12379 0.02990 0.00226 -3.12723 3.12858 -0.02012 0.00434 3.13882 -3.12737 -0.00143 -0.00342 3.12252 -0.00112 3.13660 -3.13586 0.00186 -0.00020 3.13842 -3.13466 0.00395 -0.00097 -3.13603 3.12843 -0.00663 -0.00164 3.12723 -3.12763 0.00124 -3.07139 0.05648 0.01040 3.13827 3.07600 -0.07174 -0.00264 3.13281 0.00242 3.13852 -3.13529 0.00081 -0.00492 3.13737 3.13965 -0.00124 -0.00139 -3.13749 3.13365 -0.00245 0.00584 -3.13645 -3.12296 0.01793 -0.01153 3.13368 -3.13905 0.00616 -0.00405 3.14030 -3.13943 0.00492 0.00503 -3.13675 -3.14020 0.00120 0.00287 -3.13854 -3.14150 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.007026 0.001114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.151162e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 2 3 4 5 18 6 32 7 33 8 10 30 9 11 31 12 34 35 13 36 37 38 39 40 41 42 43 14 16 15 17 19 44 20 45 21 46 22 47 25 26 23 48 24 49 23 50 24 51 52 53 27 54 28 55 29 56 29 57 58 1.777 1.5979 1.7259 1.7208 1.4194 1.4836 1.0241 1.4815 1.0235 1.5651 1.54 1.106 1.5656 1.5455 1.1039 1.5209 1.1081 1.1071 1.5207 1.1077 1.1078 1.1082 1.1036 1.1036 1.1079 1.1049 1.1033 1.4181 1.421 1.421 1.4174 1.4144 1.0974 1.412 1.0979 1.412 1.0977 1.4134 1.0956 1.4137 1.4146 1.4137 1.0962 1.4154 1.096 1.4153 1.0961 1.4132 1.0954 1.0959 1.0961 1.4129 1.0947 1.4129 1.0937 1.4148 1.0958 1.4149 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 2 2 2 3 3 4 1 1 1 6 1 1 7 4 4 4 8 8 10 5 5 5 9 9 11 6 6 6 12 12 34 7 7 7 13 13 36 6 6 6 38 38 39 7 7 7 41 41 42 8 8 14 9 9 15 12 12 19 13 13 20 12 12 21 13 13 22 2 2 25 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 18 18 27 18 18 28 25 25 29 26 26 29 27 27 28 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 3 4 5 4 5 5 18 6 32 32 7 33 33 8 10 30 10 30 30 9 11 31 11 31 31 12 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 14 16 16 15 17 17 19 44 44 20 45 45 21 46 46 22 47 47 25 26 26 23 48 48 24 49 49 23 50 50 24 51 51 21 52 52 22 53 53 27 54 54 28 55 55 29 56 56 29 57 57 28 58 58 113.5319 111.0847 95.6803 109.6856 124.6082 100.9688 123.0439 121.756 117.2955 117.4731 128.409 114.4359 116.1372 112.2577 108.9772 105.9449 112.3627 107.5954 109.4691 113.1686 108.3961 106.565 110.7287 108.769 109.0685 112.5394 108.9818 107.5839 110.7247 109.5149 107.3131 114.2859 107.0921 108.0642 109.3777 110.7602 106.9484 111.0333 110.1324 110.7495 107.7538 108.4088 108.6726 111.0857 110.6003 110.4534 107.6058 108.4533 108.5455 121.764 119.7035 118.5261 120.0001 121.62 118.3719 120.889 119.3669 119.7429 121.0186 119.3867 119.5935 120.7461 119.2349 120.0154 120.8507 119.7207 119.4224 116.6936 121.9275 121.2875 120.0814 119.9023 120.0159 119.999 119.9315 120.0693 120.2268 119.8149 119.9572 120.2393 119.5888 120.1679 119.5303 120.2298 120.2391 119.5194 120.2043 120.2763 119.2939 119.1294 121.5718 118.6587 120.1664 121.1739 120.2392 119.5593 120.2011 120.8569 119.1102 120.0327 119.6604 120.1444 120.1953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 32 32 32 1 1 1 33 33 33 4 4 4 10 10 10 30 30 30 4 4 4 8 8 8 30 30 30 5 5 5 11 11 11 31 31 31 5 5 5 9 9 9 31 31 31 6 6 34 34 35 35 7 7 36 36 37 37 8 8 16 16 8 8 14 14 9 9 17 17 9 9 15 15 12 12 44 44 13 13 45 45 12 12 46 46 13 13 47 47 2 2 26 26 2 2 25 25 14 14 48 48 15 15 49 49 16 16 50 50 17 17 51 51 18 18 54 54 18 18 55 55 25 25 56 56 26 26 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 18 18 18 6 32 6 32 6 32 7 33 7 33 7 33 25 26 8 10 30 8 10 30 9 11 31 9 11 31 12 34 35 12 34 35 12 34 35 38 39 40 38 39 40 38 39 40 13 36 37 13 36 37 13 36 37 41 42 43 41 42 43 41 42 43 14 16 14 16 14 16 15 17 15 17 15 17 19 44 19 44 21 46 21 46 20 45 20 45 22 47 22 47 23 48 23 48 24 49 24 49 23 50 23 50 24 51 24 51 27 54 27 54 28 55 28 55 21 52 21 52 22 53 22 53 19 52 19 52 20 53 20 53 29 56 29 56 29 57 29 57 28 58 28 58 27 58 27 -22.362 101.8099 -154.1096 -105.5928 52.8332 20.7354 179.1615 153.8754 -47.6986 32.9185 -159.1926 -90.8699 77.0191 145.7193 -46.3918 -129.1638 54.2717 79.9183 -154.9493 -37.2516 -78.4713 46.6611 164.3588 96.2871 -140.4793 -23.2131 -71.4281 51.8055 169.0717 -167.0652 69.7096 -46.3394 69.6828 -53.5424 -169.5914 -50.8854 -174.1106 69.8404 -61.5077 179.2228 58.9889 63.5634 -55.7061 -175.94 -176.9553 63.7751 -56.4587 -74.4325 164.264 49.3611 163.6308 42.3273 -72.5756 43.7939 -77.5096 167.5875 -64.8594 175.7179 55.5302 59.834 -59.5886 -179.7763 179.4913 60.0686 -60.1191 -107.6107 71.4596 14.6355 -166.2942 132.7783 -48.1514 -85.4589 93.4986 34.5747 -146.4678 152.2071 -28.8354 179.0123 -1.3759 -0.0686 179.5431 -178.9715 1.7165 0.1289 -179.1832 179.2449 -1.1573 0.2537 179.8516 -179.1726 -0.0785 -0.1986 178.8955 -0.0643 179.7153 -179.6746 0.105 -0.0145 179.8184 -179.6116 0.2214 -0.0567 -179.6835 179.2501 -0.3767 -0.0955 179.172 -179.1923 0.0752 -175.9838 3.2274 0.6043 179.8155 176.2466 -4.1185 -0.1615 179.4734 0.1378 179.8249 -179.6416 0.0455 -0.2829 179.7582 179.8843 -0.0746 -0.0779 -179.765 179.5484 -0.1387 0.3378 -179.7034 -178.9254 1.0334 -0.6624 179.5466 -179.8537 0.3554 -0.2261 179.9232 -179.8572 0.2921 0.2857 -179.7204 -179.9247 0.0692 0.1646 -179.8292 -179.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.2427609999997 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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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.5639 1.0287 -2.2419 2.5303 -175.5312 -177.8393 -161.0011 0.3095 -3.6930 3.9347 -4.0740 -6.3821 10.4561 0.3095 -3.6930 3.9347 -48.7997 81.8992 73.6597 15.0483 35.0620 -21.7340 -1.8204 9.9330 -3.1707 21.4035 -11118.4138 -2059.1340 -3626.2572 474.8764 606.6826 198.0298 -490.6926 732.9098 -538.8219 -2386.8993 -2375.3254 -944.3779 -169.9470 241.5307 74.9428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.2427609999997 AuxInfo=1/0/N:10,11,23,24,29,19,21,20,22,27,28,14,16,15,17,25,26,8,9,6,7,12,13,18,4,5,3,2,1/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,27.1,29.4/rA:58P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s6;s7;s8;s9;s12;s13;s12;s13;s2;s14;s15;s16;s17;s19s21;s20s22;s18;s18;s25;s26;s27s28;s6;s7;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2209696 0.0937649 0.0837572 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= 335 336 337 339 339 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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= 27966 NPrTT= 140351 LenC2= 23282 LenP2D= 68555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 9.46D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 332 332 333 333 334 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1530.72236653676 -1530.73408421253 -0.011717675766 -1531.10876261554 -0.374678403015 -1529.89413799888 1.214624616666 -1531.35965341080 -1.465515411927 -1531.44428364745 -0.084630236652 -1531.44763692788 -0.003353280425 -1531.44804005315 -0.000403125267 -1531.44810647235 -0.000066419205 -1531.44811594204 -0.000009469686 -1531.44811392810 0.000002013939 -1531.44812793230 -0.000014004199 -1531.44812214437 0.000005787925 -1531.44812887888 -0.000006734508 -1531.44812908310 -0.000000204222 -1531.44812908553 -0.000000002425 -1531.44812908562 -0.000000000091 -1531.44812908564 -0.000000000023 -1531.44812909 18 1.525679154825e+03 -9.652305951196e+03 3.559872442783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 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. -2.21860774e-01 4.04728892e-01 -8.82025204e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011677206 0.036161101 -0.112740762 0.019433799 0.010881401 -0.006208485 -0.008051744 -0.075017200 0.091602028 -0.006206176 -0.010546789 0.007988690 0.006513485 0.005173407 0.005031378 0.001653915 0.000359642 -0.002323416 0.004654605 0.007133776 -0.012786992 0.006485598 0.007963119 0.002627969 0.008492616 -0.006170427 -0.000966839 -0.002099652 -0.007944790 0.004218384 -0.004241035 0.006667743 -0.003834254 0.002059821 0.006645956 -0.007932715 0.001952877 -0.008757173 -0.004436067 -0.002343569 0.000111803 -0.001467092 0.000569320 0.001683056 -0.001687502 0.005393906 -0.001741133 0.001441421 -0.004007591 -0.008397730 0.001878915 0.002577706 0.017520303 0.001957873 -0.011252618 -0.000076841 -0.002094137 0.005743192 0.008856679 0.000580400 0.003682907 -0.002684086 0.009316216 -0.003760686 -0.003477762 0.008045943 -0.006175149 -0.001629846 0.007511878 0.000884338 0.003363562 0.009017440 0.001118425 -0.000330373 0.000651893 0.004476755 -0.011460393 0.002735631 -0.003683007 0.011617792 -0.001261537 -0.002370083 -0.001362274 0.009080353 -0.003639090 0.005296313 0.008918922 0.001125440 0.008737983 -0.012078783 -0.002568727 -0.015650894 -0.004484891 0.005691437 -0.002252005 0.002109568 -0.004784941 0.008007759 0.003218831 -0.002101276 -0.002778007 -0.002526490 -0.000656457 -0.006348610 -0.000479591 -0.001185611 0.003913950 -0.001419844 -0.003784284 0.001933771 -0.000652248 -0.000741835 0.006717938 -0.005968476 -0.004111981 -0.000333675 0.002663357 0.003251358 -0.004054704 -0.000704239 0.001035557 -0.008636085 -0.000757914 0.006604248 0.001736793 0.000881361 -0.003133557 0.002331473 -0.001443759 -0.001255160 0.001778371 -0.006002220 0.003773093 0.001979964 -0.005649166 0.003506183 0.000795439 0.000057894 0.001722813 -0.000394467 -0.001271506 -0.005418805 0.000146364 -0.000568961 0.003479987 0.004359824 0.000943849 0.001550424 -0.000893601 0.004892038 -0.002087991 -0.002056203 0.004404653 -0.003920266 -0.000839570 0.004405038 0.000849942 0.002466015 0.005510184 0.000814105 0.000637266 -0.004659884 -0.000604828 0.003137490 -0.002384119 -0.001357824 0.004127157 -0.000587274 -0.000088282 -0.001536801 0.003699426 -0.001788421 0.003128231 0.003987632 0.112740762 0.013758413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1531.48531526310 -1531.48526178412 0.000053478975 -1531.48543217573 -0.000170391610 -1531.48543966554 -0.000007489811 -1531.48543756032 0.000002105221 -1531.48544576741 -0.000008207084 -1531.48544653172 -0.000000764308 -1531.48544654226 -0.000000010547 -1531.48544654280 -0.000000000541 -1531.48544654298 -0.000000000181 -1531.48544654302 -0.000000000034 -1531.48544654 11 1.524122076815e+03 -9.425327291026e+03 3.447442008285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 -76.493558 -18.785288 -18.726746 -14.010980 -14.010371 -9.958614 -9.944682 -9.940476 -9.908252 -9.906149 -9.902614 -9.900787 -9.900489 -9.900019 -9.899444 -9.899134 -9.898964 -9.898712 -9.897982 -9.897779 -9.896512 -9.896315 -9.894931 -9.894765 -9.894557 -9.894400 -9.893612 -9.893031 -9.888496 -6.462469 -4.679509 -4.678350 -4.677900 -0.951815 -0.880643 -0.832083 -0.820143 -0.770619 -0.768004 -0.764530 -0.717031 -0.703671 -0.675805 -0.669924 -0.666518 -0.664895 -0.663273 -0.660980 -0.613722 -0.612363 -0.581581 -0.554246 -0.546559 -0.542904 -0.536513 -0.535772 -0.519677 -0.515680 -0.513748 -0.480110 -0.465209 -0.452759 -0.450606 -0.438233 -0.427124 -0.421949 -0.409108 -0.406469 -0.403425 -0.400480 -0.394619 -0.390669 -0.385837 -0.384595 -0.372274 -0.368553 -0.367168 -0.366179 -0.362717 -0.360867 -0.351852 -0.345725 -0.343237 -0.337622 -0.332343 -0.326265 -0.323025 -0.317806 -0.312561 -0.306733 -0.305107 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1.298170 1.316716 1.338799 1.371302 1.384149 1.410832 1.467897 1.489440 1.497568 1.514019 1.536553 1.657386 1.760525 4.694474 4.757716 4.827402 6.304966 22.281773 22.321516 22.332376 22.513792 22.521487 22.533232 22.559396 22.564577 22.565147 22.567767 22.574205 22.632198 22.638448 22.641466 22.656499 22.658996 22.678169 22.684475 22.686070 22.689221 22.708429 22.783008 22.784309 22.788724 31.467279 31.497195 41.533169 41.562200 166.671091 106.133638 29.116625 29.118585 22.046820 22.047239 15.957672 15.960834 15.960498 15.955810 15.955591 15.956363 15.956035 15.954816 15.956105 15.955976 15.956227 15.956186 15.955113 15.956319 15.955884 15.956068 15.955105 15.955853 15.954658 15.954363 15.955798 15.956518 15.954841 15.956287 15.609751 14.675895 14.673042 14.677014 2.512769 2.485653 2.175449 1.849537 1.487696 1.494832 1.555553 1.529778 1.553997 1.594661 1.613734 1.603041 1.586710 1.605518 1.729802 1.462281 1.491689 1.909188 1.466775 1.436593 1.471510 1.472262 1.435797 1.623822 1.431813 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1.163474 1.288288 1.437653 1.258893 1.472240 1.295337 1.362552 1.382480 1.306323 1.382248 1.494252 1.578396 1.573805 1.490637 1.693451 1.533261 1.782504 1.753193 1.755433 2.091410 2.024998 1.623779 1.705885 1.940119 1.732259 1.737674 1.703755 1.773357 1.982407 1.829336 1.663731 1.765550 1.678193 1.831691 1.985375 2.018654 1.852070 1.981730 1.758974 1.947936 1.832105 1.925859 1.993324 1.874115 2.058050 1.997866 2.117766 2.157489 2.021114 2.119489 1.988681 1.996065 2.096371 1.904209 2.066603 2.071711 1.931741 2.003308 1.822319 2.099964 2.085509 2.131029 2.129917 2.115488 2.068150 2.220353 2.179364 2.242654 2.091633 2.208669 2.222708 3.017228 2.618321 2.802186 2.440743 2.191270 2.106171 2.169641 2.057687 2.109785 2.166039 2.428876 2.383377 2.402624 2.553863 2.775562 2.608401 2.388747 2.482446 2.479136 2.387321 2.534928 2.535661 2.843538 2.703062 2.962955 2.726328 2.881208 2.760729 2.968256 2.925010 2.960583 2.953492 2.941967 2.977245 2.959771 2.923796 2.979520 3.033308 2.923137 2.849579 3.021794 2.917291 2.900171 2.934055 3.011775 2.949168 3.011345 2.929525 2.820443 2.731452 2.737213 2.757215 2.684953 2.693555 2.789077 2.821064 2.723405 2.731802 2.876188 2.724506 2.683445 2.731516 2.716033 2.710041 2.795318 2.774112 2.886620 2.814223 2.723835 2.819322 2.864799 2.793538 2.904453 2.765547 2.884722 2.812536 3.181017 3.367451 3.001478 3.073152 3.088089 4.856496 5.350533 11.464757 11.524963 11.487485 25.491424 57.407940 57.409111 57.407432 57.415460 57.415263 57.407196 57.407249 57.407088 57.406568 57.406814 57.406873 57.390925 57.387346 57.392471 57.391971 57.389871 57.394824 57.393651 57.389890 57.393717 57.391537 57.381929 57.381451 57.382035 80.071746 80.074882 105.846684 105.842106 431.506630 1.524122076815D+03 PT152003.800S Wed Nov 8 11:17:21 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74217 1.22743 0.95289 1.02744 1.02292 0.17676 1.83033 1.83071 1.83296 0.16519 0.16586 0.16470 0.57812 0.56022 0.59695 0.29065 0.30004 0.21694 1.13224 0.85944 0.92435 0.96197 1.22748 1.08831 1.15830 0.47044 0.36000 0.36082 1.13248 0.85919 0.94781 1.00930 1.20315 1.11207 1.09671 0.46796 0.40657 0.37541 1.15916 0.83126 0.79787 0.82369 0.92690 1.17614 1.00523 0.19979 0.51101 0.29882 1.15933 0.83102 0.81507 0.85076 0.97108 1.02778 1.06425 0.24439 0.30219 0.42092 1.17442 0.81411 0.73253 0.55686 0.79137 0.88854 0.88414 -0.01335 0.06169 0.14366 1.17441 0.81412 0.73287 0.55410 0.75342 0.91907 0.89481 -0.02350 0.17294 0.02745 1.17425 0.81401 0.72036 0.70922 0.91411 0.87668 0.89589 0.18646 0.12740 0.17171 1.17425 0.81410 0.72070 0.70035 0.90908 0.89322 0.88527 0.21077 0.19578 0.10695 1.17422 0.81426 0.72639 0.68371 0.90923 0.91265 0.90197 0.19302 0.20838 0.19209 1.17423 0.81425 0.72635 0.69402 0.92392 0.92248 0.87427 0.23554 0.23172 0.14936 1.17438 0.81392 0.75869 0.36820 0.92070 0.76520 0.91001 -0.20818 0.18391 -0.19512 1.17437 0.81393 0.75738 0.37315 0.82880 0.86250 0.90794 0.01519 -0.09935 -0.14873 1.17436 0.81402 0.75268 0.53357 0.92386 0.77631 0.93088 0.07469 0.25545 0.20727 1.17435 0.81401 0.75041 0.54651 0.83440 0.86905 0.92999 0.19971 0.13695 0.15905 1.17435 0.81395 0.75321 0.54171 0.94913 0.77055 0.91311 0.19655 0.23118 0.02113 1.17437 0.81399 0.75509 0.54508 0.83494 0.87812 0.91509 0.18381 0.26397 0.04080 1.17440 0.81395 0.77363 0.29501 0.81782 0.89967 0.83643 0.15201 -0.08181 -0.04579 1.17439 0.81412 0.75573 0.50737 0.94279 0.76356 0.91539 0.15907 0.23440 -0.03041 1.17438 0.81412 0.75570 0.50767 0.83040 0.87424 0.91790 0.19976 0.18804 -0.03192 1.17438 0.81410 0.75526 0.51256 0.92453 0.76290 0.93520 -0.02873 0.24305 0.15388 1.17438 0.81408 0.75531 0.50993 0.82682 0.86358 0.93338 0.18623 0.07798 0.11580 1.17438 0.81415 0.75458 0.52001 0.92793 0.77148 0.92426 0.04361 0.23855 0.08192 1.17438 0.81414 0.75458 0.52134 0.82509 0.86526 0.93304 0.13685 0.10156 0.12385 1.17434 0.81404 0.75181 0.54234 0.79644 0.89944 0.94135 0.22448 0.10088 0.16765 1.17432 0.81403 0.75443 0.51453 0.79996 0.95115 0.89319 0.21214 0.15853 -0.00805 1.17439 0.81414 0.75673 0.51010 0.78010 0.92776 0.91241 0.21871 0.15477 -0.05049 1.17438 0.81408 0.75464 0.53009 0.77934 0.90831 0.93437 0.21540 -0.01806 0.14665 1.17437 0.81416 0.75395 0.52505 0.79191 0.91009 0.92384 0.22540 0.05624 0.07825 0.50420 0.21634 0.50437 0.20734 0.48698 0.19007 0.48755 0.20319 0.51462 0.28760 0.50897 0.23799 0.51125 0.27747 0.51253 0.26205 0.51535 0.28660 0.51267 0.24470 0.51286 0.25190 0.51581 0.27117 0.51436 0.26616 0.51154 0.24937 0.52110 0.23998 0.52158 0.24684 0.51768 0.23089 0.51282 0.21066 0.52032 0.25382 0.52054 0.25571 0.52019 0.25323 0.52062 0.24570 0.52023 0.24972 0.52050 0.25324 0.51545 0.22769 0.50540 0.19781 0.51891 0.24972 0.51876 0.24774 0.51937 0.24931 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 P O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.317730 -0.543356 -0.610654 -0.729867 -0.686778 -0.033968 -0.019695 -0.590099 -0.610454 -0.715929 -0.746148 0.508288 0.514809 -0.443105 -0.414437 -0.364865 -0.405251 0.364676 -0.236409 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0.25814 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 P O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.371426 -0.553209 -0.602043 -0.744592 -0.784068 -0.028586 0.001942 -0.562654 -0.551611 -0.713474 -0.704657 0.500276 0.503543 -0.428297 -0.404070 -0.388496 -0.385863 0.354338 -0.227989 -0.226396 -0.232690 -0.223327 -0.243440 -0.255137 -0.388053 -0.273848 -0.199282 -0.218702 -0.252803 0.277457 0.272717 0.319045 0.327125 0.190366 0.244735 0.197633 0.203386 0.194070 0.245523 0.231473 0.202657 0.218876 0.236379 0.229059 0.225129 0.257951 0.233962 0.221963 0.221705 0.224541 0.227070 0.226107 0.225703 0.243636 0.285066 0.225768 0.226764 0.225897 0.00000 -1.61197756e-01 -2.07984517e-02 -1.33777495e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4097 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-0.000002811 0.000004296 -0.000000027 0.000002153 0.000005064 0.000003892 -0.000011446 0.000006106 -0.000010651 -0.000003738 0.000012911 -0.000045801 0.000034655 -0.000037041 -0.000000533 -0.000005050 0.000002443 -0.000010478 0.000006106 0.000000691 0.000010468 -0.000003197 -0.000004870 0.000000733 -0.000003141 -0.000004569 -0.000003887 -0.000005197 -0.000003957 0.000011134 -0.000000454 -0.000003105 -0.000001171 -0.000011406 0.000002534 0.000019738 -0.000018560 0.000004189 0.000000352 -0.000003529 0.000026291 -0.000007706 0.000011879 0.000012120 -0.000002510 -0.000005873 -0.000015632 0.000000689 -0.000001582 0.000000766 -0.000000152 0.000006855 -0.000010480 -0.000021422 0.000014256 -0.000005276 -0.000003596 0.000005712 -0.000011694 -0.000002617 -0.000004195 -0.000002184 -0.000012885 -0.000005298 -0.000006061 -0.000004154 0.000002905 -0.000002788 0.000006621 0.000007378 -0.000005152 -0.000000591 -0.000001174 -0.000002287 -0.000003115 -0.000000610 0.000003886 0.000000786 -0.000001187 0.000000198 0.000004544 0.000008074 -0.000001169 0.000000284 0.000010592 -0.000004555 -0.000000442 0.000002051 -0.000003168 -0.000002238 -0.000003231 0.000001587 0.000003619 0.000004885 0.000000143 0.000006893 -0.000007101 -0.000003550 0.000005940 -0.000000758 -0.000001744 0.000000562 -0.000007743 0.000002486 0.000002096 0.000004319 -0.000002086 0.000001944 -0.000006768 -0.000001193 0.000004819 0.000002475 -0.000004014 0.000001301 -0.000009256 0.000001414 -0.000000966 0.000001608 -0.000001658 -0.000005378 0.000000752 0.000004156 -0.000004584 0.000001942 -0.000004195 -0.000001779 -0.000001508 0.000001915 -0.000002788 0.000001638 0.000001800 -0.000002719 -0.000004894 0.000004306 379.2427609999997 AuxInfo=1/0/N:10,11,23,24,29,19,21,20,22,27,28,14,16,15,17,25,26,8,9,6,7,12,13,18,4,5,3,2,1/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,27.1,29.4/rA:58P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s6;s7;s8;s9;s12;s13;s12;s13;s2;s14;s15;s16;s17;s19s21;s20s22;s18;s18;s25;s26;s27s28;s6;s7;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000202206 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H29N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.2427609999997 0 1 AuxInfo=1/0/N:10,11,23,24,29,19,21,20,22,27,28,14,16,15,17,25,26,8,9,6,7,12,13,18,4,5,3,2,1/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,27.1,29.4/rA:58P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s6;s7;s8;s9;s12;s13;s12;s13;s2;s14;s15;s16;s17;s19s21;s20s22;s18;s18;s25;s26;s27s28;s6;s7;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12359.inp" -scrdir="/scratch/" chk=000202206-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 000202206 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 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000210 0.000072 0.069384 0.022710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.764333e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2922.2777337294 356 824 356 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C24H29N2O2P 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 0 379.2427609999997 AuxInfo=1/0/N:10,11,23,24,29,19,21,20,22,27,28,14,16,15,17,25,26,8,9,6,7,12,13,18,4,5,3,2,1/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,27.1,29.4/rA:58P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s6;s7;s8;s9;s12;s13;s12;s13;s2;s14;s15;s16;s17;s19s21;s20s22;s18;s18;s25;s26;s27s28;s6;s7;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2209696 0.0937649 0.0837572 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= 27966 NPrTT= 140351 LenC2= 23282 LenP2D= 68555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 9.46D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 333 334 334 334 334 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1530.76750079875 -1530.50995785132 0.257542947425 -1530.89731901236 -0.387361161043 -1530.37771016116 0.519608851203 -1531.46185305397 -1.084142892804 -1531.47841483970 -0.016561785729 -1531.48421954401 -0.005804704311 -1531.48488523072 -0.000665686710 -1531.48509776438 -0.000212533660 -1531.48512358110 -0.000025816728 -1531.48542177178 -0.000298190675 -1531.48542889849 -0.000007126709 -1531.48542678407 0.000002114421 -1531.48543687383 -0.000010089764 -1531.48543812410 -0.000001250268 -1531.48543814823 -0.000000024131 -1531.48543814920 -0.000000000973 -1531.48543814936 -0.000000000156 -1531.48543814947 -0.000000000113 -1531.48543815 19 1.524122216115e+03 -9.425327611917e+03 3.447442223923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403738 IEndB= 403738 NGot= 402653184 MDV= 402393179 LenX= 402393179 LenY= 402266002 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= 402652244 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= 710000000 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. 174 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 5.11D+02 6.90D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 1.23D+02 1.93D+00. 174 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 5.03D-01 5.11D-02. 174 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 1.19D-04 6.92D-04. 108 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 2.44D-08 1.98D-05. 6 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 3.29D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 1.91D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 813 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.206 -3.601 304.420 -9.440 26.039 257.879 474.963 0.980 560.923 -23.162 83.013 541.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18493.900S Wed Nov 8 12:35:40 2017 -76.49356 -18.78526 -18.72674 -14.01097 -14.01040 -9.95861 -9.94469 -9.94047 -9.90824 -9.90613 -9.90261 -9.90078 -9.90049 -9.90001 -9.89944 -9.89913 -9.89897 -9.89871 -9.89798 -9.89779 -9.89651 -9.89632 -9.89493 -9.89476 -9.89456 -9.89440 -9.89361 -9.89302 -9.88849 -6.46247 -4.67951 -4.67835 -4.67790 -0.95181 -0.88064 -0.83209 -0.82014 -0.77062 -0.76800 -0.76453 -0.71703 -0.70367 -0.67581 -0.66992 -0.66652 -0.66489 -0.66327 -0.66098 -0.61372 -0.61236 -0.58158 -0.55425 -0.54656 -0.54290 -0.53651 -0.53577 -0.51967 -0.51568 -0.51375 -0.48011 -0.46521 -0.45275 -0.45060 -0.43823 -0.42712 -0.42195 -0.40911 -0.40647 -0.40342 -0.40048 -0.39462 -0.39067 -0.38584 -0.38459 -0.37227 -0.36855 -0.36717 -0.36618 -0.36272 -0.36087 -0.35185 -0.34572 -0.34324 -0.33762 -0.33234 -0.32627 -0.32302 -0.31780 -0.31256 -0.30673 -0.30511 -0.30167 -0.30039 -0.29632 -0.29285 -0.28674 -0.28618 -0.28591 -0.26634 -0.24746 -0.23041 -0.22509 -0.21979 -0.21887 -0.21604 -0.21224 -0.20748 -0.20336 -0.19485 -0.03653 -0.03253 -0.03146 -0.03035 -0.02912 -0.02694 -0.01195 0.02844 0.04798 0.06754 0.07317 0.09065 0.09372 0.09719 0.09969 0.10152 0.10430 0.10580 0.11113 0.11297 0.11888 0.12030 0.13004 0.13141 0.13374 0.13681 0.13817 0.14068 0.14399 0.14588 0.14726 0.14884 0.15298 0.15408 0.15658 0.16113 0.16523 0.16815 0.17070 0.17399 0.17769 0.17938 0.18289 0.18752 0.18924 0.19955 0.20113 0.20591 0.21397 0.21873 0.21965 0.22377 0.22785 0.23348 0.23866 0.24701 0.25625 0.26337 0.26498 0.27007 0.27229 0.27588 0.28260 0.28466 0.28777 0.29144 0.29384 0.29824 0.30118 0.30680 0.31713 0.32306 0.32665 0.33005 0.33654 0.33934 0.34171 0.34933 0.35291 0.35438 0.35622 0.35939 0.35963 0.36905 0.37116 0.37155 0.37657 0.37729 0.38328 0.38463 0.38553 0.39078 0.39731 0.39953 0.40526 0.40770 0.40979 0.41482 0.41666 0.41887 0.42374 0.42986 0.43070 0.43393 0.43925 0.44428 0.45037 0.46123 0.46219 0.46435 0.46673 0.47044 0.48018 0.48932 0.49503 0.49604 0.50128 0.50377 0.50991 0.51622 0.52224 0.53721 0.55330 0.55884 0.56171 0.57841 0.58503 0.59452 0.60181 0.60972 0.61937 0.62313 0.62795 0.63567 0.64163 0.64330 0.65250 0.65860 0.66275 0.66718 0.68410 0.69607 0.70699 0.71118 0.71647 0.72244 0.74326 0.74543 0.75416 0.76612 0.77657 0.80513 0.81252 0.83174 0.85961 0.86372 0.88481 0.88926 0.89316 0.90009 0.91394 0.91594 0.92339 0.92547 0.93376 0.93554 0.95017 0.95572 0.97601 0.98478 0.99005 0.99480 1.00135 1.00972 1.02131 1.03003 1.03553 1.05752 1.07160 1.07804 1.08521 1.09821 1.10344 1.10440 1.11533 1.11659 1.12614 1.13023 1.14608 1.15199 1.16345 1.16738 1.17741 1.18128 1.20452 1.21946 1.24409 1.24824 1.26274 1.26933 1.28688 1.29818 1.31671 1.33878 1.37130 1.38414 1.41084 1.46790 1.48941 1.49757 1.51400 1.53652 1.65740 1.76052 4.69448 4.75770 4.82738 6.30495 22.28178 22.32152 22.33238 22.51379 22.52149 22.53324 22.55940 22.56458 22.56515 22.56777 22.57421 22.63219 22.63845 22.64147 22.65650 22.65900 22.67817 22.68448 22.68607 22.68922 22.70843 22.78301 22.78431 22.78873 31.46726 31.49719 41.53318 41.56222 166.67109 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 P O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.371481 -0.553243 -0.602114 -0.744712 -0.784206 -0.028323 0.002334 -0.562566 -0.551794 -0.713550 -0.704766 0.500088 0.503522 -0.428268 -0.404110 -0.388378 -0.385625 0.354439 -0.228005 -0.226511 -0.232676 -0.223379 -0.243418 -0.255102 -0.388022 -0.274080 -0.199263 -0.218576 -0.252827 0.277372 0.272610 0.319048 0.327139 0.190355 0.244699 0.197653 0.203431 0.194079 0.245527 0.231466 0.202677 0.218885 0.236414 0.229042 0.225124 0.257924 0.233859 0.221979 0.221783 0.224527 0.227086 0.226107 0.225691 0.243663 0.285119 0.225751 0.226738 0.225903 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 P O O N N C C C C C C C C C C C C C C C C C C C C C C C C 1.371481 -0.553243 -0.602114 -0.425664 -0.457067 0.249049 0.274944 -0.127513 -0.150710 -0.042479 -0.046790 0.500088 0.503522 -0.199226 -0.178986 -0.130454 -0.151766 0.354439 -0.006027 -0.004728 -0.008149 0.003707 -0.017310 -0.029410 -0.144359 0.011039 0.026487 0.008162 -0.026924 0.00000 1.17220943e-02 -1.05470909e+00 -8.38535271e-01 3.04205992e+02 -3.60051484e+00 3.04419518e+02 -9.43955546e+00 2.60385463e+01 2.57879248e+02 -7.8979 -4.8394 0.0008 0.0009 0.0013 5.2063 9.0013 14.7500 17.4483 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 3.0493 14.6712 17.0135 19.4525 23.3190 29.3213 35.8375 55.7385 59.2000 64.0279 82.1762 88.4452 93.7396 107.8349 141.6629 156.2518 198.3386 213.1699 220.6305 228.6622 242.9141 249.0317 269.2153 302.3017 315.7553 321.0338 336.0919 344.6885 354.0197 381.7593 396.4942 403.8617 404.2369 405.2730 410.4565 432.8665 449.6703 470.9465 498.8057 504.5067 521.6822 533.2100 562.8397 591.9842 596.3669 606.2028 617.4515 617.4883 632.2364 690.2274 704.1503 707.6668 747.0346 750.5374 763.1038 774.2074 792.7634 809.4286 823.1030 830.9788 831.8206 850.8036 854.9387 859.4188 876.3444 893.9922 898.0819 907.6020 920.4621 924.4298 964.1541 966.0643 973.1146 978.7077 982.9464 984.9449 987.7317 989.4091 990.1445 992.8955 995.3658 1020.3295 1027.0209 1027.2651 1035.3670 1049.8854 1059.3223 1075.8492 1089.8310 1095.3873 1099.7307 1102.9528 1137.7742 1148.1471 1164.6337 1170.7472 1171.3005 1172.9850 1188.6018 1189.4447 1190.6361 1197.5830 1200.7221 1218.4262 1219.1916 1268.6256 1283.6677 1306.5829 1310.5056 1313.4498 1319.9242 1324.1280 1331.4425 1346.0971 1379.8665 1381.2896 1383.3968 1383.4872 1384.6984 1397.5169 1412.6084 1438.0550 1440.2901 1440.4718 1460.5635 1461.9955 1470.5572 1471.2969 1473.9907 1476.1047 1477.1939 1483.7743 1484.1092 1592.0893 1592.2375 1592.5812 1599.4722 1613.8645 1614.4630 2973.2514 2974.3062 2978.3199 2980.0134 3021.2394 3033.9063 3041.7591 3048.0148 3072.6643 3073.6266 3095.8112 3098.4338 3110.3443 3113.0150 3116.0417 3125.1479 3126.7025 3130.1155 3135.8009 3137.3925 3141.8638 3147.4930 3154.5898 3160.4313 3164.2394 3166.9948 3179.3038 3526.1542 3534.9182 4.6409 5.4732 4.8415 4.7472 4.4244 3.8881 4.4378 4.1322 3.7059 4.1452 4.5221 4.1915 4.0904 5.1646 5.3952 5.1497 3.2852 1.8659 1.9143 1.8523 1.5992 3.7171 4.7787 3.7797 3.8795 4.5630 2.1619 2.4892 1.8605 3.2918 2.4525 2.7781 2.8231 2.8413 2.8897 3.7080 2.9707 4.0906 3.7635 2.5102 3.4893 1.5827 4.2420 4.3025 4.5939 6.6591 6.2678 6.2919 7.6208 2.1040 1.8538 1.8602 1.8570 1.7784 1.6262 3.4798 3.5148 3.1362 4.8688 2.6271 1.4450 1.2557 1.8322 1.5484 2.4105 1.4305 1.5838 1.4369 1.4614 1.4695 1.6101 1.7447 1.4078 1.3785 2.3627 1.5475 3.8179 5.9289 3.0666 1.6432 1.3254 2.1146 2.2041 2.1911 3.0259 1.6780 2.5002 1.5348 2.6555 1.8527 1.6007 2.4544 2.4375 2.4354 1.1863 1.0558 1.0554 1.3002 1.1243 1.1307 2.0586 1.3859 1.4019 2.4018 2.2844 1.2348 1.3050 1.3137 1.3062 1.4014 1.3674 1.3115 1.2517 1.2762 8.5722 4.7822 2.2949 2.1015 1.2461 1.2816 1.2532 2.2567 2.1550 2.1661 1.0928 1.1064 2.1397 1.0667 1.0660 1.0875 1.0524 2.2454 2.2732 6.0138 6.0234 6.4605 6.2535 6.0747 6.1860 1.0397 1.0399 1.0589 1.0576 1.0857 1.0972 1.1012 1.0916 1.0955 1.0957 1.1000 1.1002 1.0872 1.0864 1.0876 1.0865 1.0848 1.0911 1.0909 1.0897 1.0959 1.0963 1.0942 1.1014 1.1012 1.0983 1.0973 1.0760 1.0751 0.0000 0.0007 0.0008 0.0011 0.0014 0.0020 0.0034 0.0076 0.0077 0.0100 0.0180 0.0193 0.0212 0.0354 0.0638 0.0741 0.0761 0.0500 0.0549 0.0571 0.0556 0.1358 0.2041 0.2035 0.2279 0.2771 0.1439 0.1742 0.1374 0.2827 0.2272 0.2670 0.2718 0.2750 0.2868 0.4093 0.3539 0.5345 0.5517 0.3764 0.5595 0.2651 0.7918 0.8884 0.9626 1.4418 1.4079 1.4135 1.7948 0.5906 0.5416 0.5489 0.6106 0.5902 0.5580 1.2289 1.3015 1.2106 1.9435 1.0688 0.5891 0.5356 0.7890 0.6738 1.0907 0.6736 0.7526 0.6974 0.7295 0.7399 0.8819 0.9593 0.7855 0.7779 1.3450 0.8845 2.1946 3.4196 1.7714 0.9544 0.7737 1.2971 1.3697 1.3623 1.9111 1.0897 1.6531 1.0467 1.8583 1.3097 1.1406 1.7592 1.8591 1.8915 0.9480 0.8526 0.8531 1.0540 0.9359 0.9425 1.7194 1.1711 1.1909 2.1008 2.0006 1.1709 1.2670 1.3213 1.3217 1.4244 1.4036 1.3548 1.3073 1.3625 9.6165 5.3758 2.5877 2.3699 1.4078 1.4748 1.4734 2.7496 2.6339 2.6481 1.3735 1.3933 2.7262 1.3604 1.3646 1.3960 1.3530 2.9126 2.9500 8.9812 8.9972 9.6543 9.4260 9.3220 9.4999 5.4154 5.4201 5.5342 5.5338 5.8389 5.9504 6.0029 5.9754 6.0940 6.0987 6.2114 6.2229 6.1972 6.2030 6.2220 6.2518 6.2484 6.2983 6.3202 6.3198 6.3736 6.3990 6.4156 6.4819 6.4962 6.4905 6.5348 7.8823 7.9153 0.0774 0.0683 0.3520 0.3323 0.2277 0.0437 0.1840 0.3632 0.1711 0.3635 0.0933 2.4210 0.2833 1.4282 0.2253 6.1312 4.1193 6.7623 3.1404 0.5088 2.3422 10.8243 4.7199 6.6329 29.2079 2.0325 8.2622 2.2730 7.0632 12.0664 8.3477 6.8808 1.3376 0.2500 0.3791 27.1648 15.4514 52.2889 81.2438 2.8840 33.3059 143.7745 21.5510 16.3807 3.7884 19.7798 0.0140 0.4306 57.8425 32.0967 64.1651 43.3791 30.4672 38.2078 72.0338 87.3515 80.9337 4.7658 109.5498 47.7950 13.0336 0.9217 18.3470 8.2905 33.5681 2.0179 0.5140 7.3952 0.0811 5.6875 11.4159 10.8633 0.1764 0.0350 102.6941 13.2042 4.5145 0.8061 0.4166 0.7221 2.3561 16.8223 6.5257 6.2576 27.1139 3.0697 48.1437 8.3892 21.8950 76.4714 2.4239 33.5647 247.3039 56.2687 26.8981 0.7273 0.1286 55.8596 0.2462 1.7285 93.9166 30.6374 4.9281 0.5940 0.2265 30.1435 2.0811 4.5071 2.5400 3.1512 6.6105 1.1133 0.6002 1.6188 0.8095 4.8626 10.0370 9.5588 30.1711 34.4066 38.6344 6.2501 9.2678 9.2791 4.2190 3.0859 78.6599 23.5711 8.5061 5.3034 5.4531 13.3183 19.2373 0.6134 1.1601 12.0193 36.0651 8.9391 5.9584 13.2742 29.5227 24.3856 67.3986 5.7308 13.5071 13.4206 1.6577 33.2101 41.5338 35.0943 25.4043 8.4429 7.9693 2.4374 3.1673 0.2813 11.3934 13.7951 17.1871 40.5796 40.7971 30.7316 28.5211 13.5212 13.5354 3.6823 17.0452 24.3926 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.01 -0.03 0.05 0.01 -0.02 0.01 0.00 -0.02 0.01 0.03 -0.05 0.01 0.00 -0.03 0.02 0.02 -0.03 0.02 0.00 0.00 0.02 0.06 0.02 0.00 -0.01 0.02 0.01 0.03 -0.07 0.03 0.00 0.00 0.03 0.03 0.05 -0.03 -0.02 0.04 0.02 0.05 0.06 -0.09 0.01 0.03 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