Gaussian 09 GINC-KIMIK2021 CBGUSER 000087373 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.4157999999998 0 1 AuxInfo=1/0/N:20,12,13,14,15,16,17,9,19,18,11,10,8,7,6,4,5,2,3,1/E:(2,3,4,5,6,7)(16,17)(18,19)/rA:58SiSiSiOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s6;s7;s1;s8;s10;s2;s2;s2;s3;s3;s3;s11;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5010.inp" -scrdir="/scratch/" chk=000087373.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087373 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 28 28 28 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 6 9 4 12 13 14 5 15 16 17 7 21 22 8 23 24 10 25 26 27 28 29 11 30 31 18 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 19 52 53 20 54 55 56 57 58 1.6748 1.6746 1.8821 1.8819 1.6743 1.8816 1.8811 1.8811 1.6746 1.8814 1.8811 1.8811 1.5339 1.0969 1.0965 1.5331 1.0979 1.0968 1.5305 1.0965 1.0966 1.0941 1.0937 1.0938 1.5296 1.0969 1.0967 1.5295 1.0969 1.0968 1.094 1.094 1.094 1.0938 1.094 1.0939 1.094 1.0939 1.094 1.0939 1.0939 1.0939 1.0936 1.094 1.0939 1.0936 1.0941 1.0937 1.5285 1.0969 1.0969 1.5204 1.0962 1.0963 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 4 4 4 5 5 6 4 4 4 12 12 13 5 5 5 15 15 16 1 1 1 1 1 7 7 21 6 6 6 8 8 23 7 7 7 10 10 25 1 1 1 27 27 28 8 8 8 11 11 30 10 10 10 18 18 32 2 2 2 34 34 35 2 2 2 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 3 3 3 46 46 47 3 3 3 49 49 50 11 11 11 19 19 52 18 18 18 20 20 54 19 19 19 56 56 57 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 9 6 9 9 12 13 14 13 14 14 15 16 17 16 17 17 2 3 7 21 22 21 22 22 8 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 18 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 19 52 53 52 53 53 20 54 55 54 55 55 56 57 58 57 58 58 108.9298 109.699 110.5675 110.5629 109.708 107.3672 110.0119 111.2769 110.597 108.2093 108.3253 108.331 110.0148 110.5815 111.2643 108.3299 108.2248 108.3372 141.8552 141.8392 117.4272 107.453 107.8697 108.5555 108.7944 106.1907 113.4125 109.2368 109.6749 108.9843 109.0164 106.2656 111.1791 109.52 109.378 109.7113 109.7117 107.2559 110.4153 110.8022 110.5781 108.229 108.3233 108.4095 111.3341 109.4553 109.6628 109.6827 109.4523 107.1601 111.3276 109.4843 109.6342 109.5011 109.6497 107.1498 110.6334 110.506 110.5123 108.3855 108.3837 108.3427 110.5294 110.5854 110.6876 108.3597 108.331 108.2645 110.5952 110.5365 110.6376 108.356 108.2916 108.3422 110.4962 110.6537 110.5003 108.3977 108.324 108.3916 110.7493 110.5488 110.5226 108.3956 108.1987 108.3417 110.8306 110.4468 110.6164 108.1833 108.4636 108.2121 111.34 109.4844 109.659 109.6552 109.4857 107.1213 111.5021 109.8624 109.8688 109.2092 109.0797 107.2158 110.9972 111.007 110.2624 108.3053 108.0852 108.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 4 6 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 12 13 14 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 15 16 17 5 5 5 16 16 16 17 17 17 5 5 5 15 15 15 17 17 17 5 5 5 15 15 15 16 16 16 1 1 1 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 52 52 52 53 53 53 18 18 18 54 54 54 55 55 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 2 2 3 3 3 7 21 22 7 21 22 7 21 22 27 28 29 27 28 29 27 28 29 1 1 1 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 1 1 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 8 23 24 8 23 24 8 23 24 10 25 26 10 25 26 10 25 26 11 30 31 11 30 31 11 30 31 18 32 33 18 32 33 18 32 33 19 52 53 19 52 53 19 52 53 20 54 55 20 54 55 20 54 55 56 57 58 56 57 58 56 57 58 40.6268 161.7707 -80.0016 178.8528 58.2385 -59.9921 -60.6135 62.0008 176.1096 59.541 -177.8447 -63.7359 179.1913 -58.1944 55.9144 -55.8554 -175.7534 64.0157 -176.0187 64.0833 -56.1476 63.7865 -56.1115 -176.3424 179.9998 -60.0845 60.3736 -179.7821 60.1746 -59.7369 58.4579 -61.5855 178.5031 -58.7828 -178.8262 61.2624 -58.0468 -178.042 61.9789 62.9315 -57.0637 -177.0428 -179.8314 60.1734 -59.8057 178.2718 58.2703 -61.7415 57.6354 -62.3661 177.6221 -59.5271 -179.5287 60.4596 179.9906 60.3667 -60.0806 60.223 -179.7115 -59.651 -178.7921 -58.7266 61.3339 -61.5331 58.5323 178.5928 -63.9223 56.2371 176.1817 175.4443 -64.3963 55.5483 58.2575 178.4169 -61.6385 60.9311 -179.189 -59.4117 -178.0847 -58.2049 61.5725 -60.8305 59.0493 178.8267 -179.6731 58.5539 -57.5385 58.2787 -63.4943 -179.5867 -56.8672 -178.6403 65.2673 -179.7925 58.7997 -58.479 -57.8786 -179.2864 63.4349 57.7075 -63.7004 179.0209 178.2204 -60.35 56.9407 -60.4837 60.946 178.2366 57.1025 178.5321 -64.1772 178.6113 57.3944 -59.8841 57.3143 -63.9026 178.8189 -59.9862 178.7969 61.5184 -178.6527 59.9288 -57.3296 -57.4457 -178.8641 63.8774 59.8517 -61.5668 -178.8252 -178.6422 60.1386 -57.582 -57.3233 -178.5426 63.7369 59.9337 -61.2856 -179.0061 -60.1994 60.3149 -179.9439 61.3994 -178.0862 -58.3451 178.2813 -61.2044 58.5368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 348 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= 21736 NPrTT= 102006 LenC2= 17386 LenP2D= 48802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.40D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00121 0.00317 0.00340 0.00348 0.00373 0.00378 0.00386 0.00490 0.00497 0.00898 0.00994 0.01014 0.01017 0.01020 0.01189 0.01414 0.01652 0.02753 0.03016 0.03447 0.03457 0.03464 0.03486 0.03550 0.03560 0.03598 0.03915 0.04744 0.04783 0.04804 0.04818 0.04823 0.04864 0.04879 0.04982 0.05207 0.05517 0.05535 0.05605 0.05632 0.05871 0.05937 0.05948 0.05956 0.05960 0.05967 0.05982 0.05987 0.05998 0.06014 0.06031 0.06068 0.06477 0.06819 0.06923 0.07007 0.07799 0.08425 0.08445 0.08462 0.08465 0.08479 0.08493 0.08708 0.09431 0.10168 0.11834 0.12279 0.12294 0.12324 0.12338 0.12345 0.12536 0.12889 0.13858 0.14380 0.15394 0.15805 0.15947 0.15975 0.15985 0.15994 0.15996 0.16000 0.16002 0.16004 0.16004 0.16008 0.16010 0.16017 0.16042 0.16052 0.16063 0.16108 0.16141 0.16222 0.16291 0.16370 0.16611 0.16704 0.16854 0.16882 0.18803 0.20381 0.20519 0.20624 0.20628 0.20772 0.20784 0.21027 0.21667 0.21854 0.21886 0.21915 0.22117 0.22190 0.22421 0.24219 0.29115 0.29309 0.29457 0.29517 0.29614 0.30544 0.32857 0.33920 0.33999 0.34015 0.34024 0.34030 0.34037 0.34043 0.34050 0.34067 0.34069 0.34085 0.34089 0.34130 0.34184 0.34209 0.34284 0.34290 0.34312 0.34315 0.34337 0.34348 0.34352 0.34358 0.34361 0.34362 0.34365 0.34369 0.34373 0.34379 0.34383 0.34393 0.34395 0.34412 0.34454 0.34596 0.34769 0.34945 0.37081 0.38406 0.38636 0.39177 0.41246 RFO step: Lambda=-1.42986482D-08. 1 2 3 0.00155085 0.00000120 0.00000000 0.00000068 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 3.20949 3.20503 3.60264 3.58718 3.23572 3.59949 3.60716 3.60724 3.22525 3.60753 3.60358 3.60447 2.92830 2.09662 2.09661 2.92203 2.09650 2.09649 2.92141 2.09819 2.09835 2.08799 2.08802 2.08755 2.92056 2.09831 2.09834 2.92062 2.09823 2.09849 2.08999 2.08802 2.08797 2.08883 2.09018 2.08896 2.09045 2.08866 2.08874 2.08914 2.09032 2.08890 2.08846 2.08845 2.09017 2.08852 2.09029 2.08875 2.92123 2.09832 2.09840 2.91786 2.09629 2.09649 2.09124 2.09110 2.08953 1.91590 1.88293 1.88918 1.89856 1.89514 1.98167 1.86491 1.89481 1.90115 1.93580 1.93566 1.92961 1.89663 1.88373 1.88967 1.93046 1.92884 1.93311 2.81057 3.06527 1.99190 1.88436 1.89330 1.91396 1.91729 1.85802 1.97622 1.90607 1.90903 1.90545 1.90566 1.85766 1.97705 1.90708 1.90517 1.90924 1.90712 1.85415 1.93354 1.93934 1.92309 1.89207 1.88688 1.88740 1.97768 1.90801 1.90576 1.90763 1.90656 1.85413 1.98081 1.90690 1.90553 1.90729 1.90561 1.85338 1.94418 1.93030 1.92954 1.88728 1.88722 1.88342 1.93102 1.94369 1.93112 1.88647 1.88382 1.88575 1.94184 1.93225 1.93173 1.88471 1.88452 1.88686 1.93580 1.93878 1.93300 1.88344 1.88659 1.88421 1.93110 1.93161 1.94384 1.88336 1.88578 1.88615 1.93292 1.94033 1.93350 1.88518 1.88487 1.88504 1.97757 1.90755 1.90928 1.90564 1.90616 1.85354 1.97341 1.90497 1.90401 1.91240 1.91134 1.85386 1.93771 1.93627 1.94740 1.87723 1.88101 1.88138 0.16773 2.23402 -1.89810 -0.09342 -2.15001 1.96872 -1.03006 1.10266 3.10951 1.04731 -3.10316 -1.09631 -3.12371 -0.99099 1.01585 -1.03868 3.14011 1.04853 -3.11767 1.06112 -1.03047 1.05143 -1.05297 3.13864 3.04252 -1.15183 0.95041 -3.13899 1.04480 -1.04019 1.08199 -1.01741 -3.10239 -1.06923 3.11456 1.02958 -1.00161 -3.10014 1.08535 1.04235 -1.05618 3.12932 -3.08613 1.09853 -0.99916 3.11241 1.01650 -1.07546 1.06469 -1.03121 -3.12318 -1.09009 3.09719 1.00523 -0.12093 -2.21509 1.97471 1.06601 -3.12254 -1.02878 3.13086 -1.05768 1.03608 -1.00514 1.08950 -3.09993 -1.05148 1.03528 3.13390 -3.12418 -1.03743 1.06119 1.01430 3.10106 -1.08351 1.04130 3.13724 -1.04977 3.11667 -1.07057 1.02560 -1.02087 1.07508 -3.11194 3.12004 0.99295 -1.03365 1.00364 -1.12345 3.13313 -1.03264 3.12346 1.09685 -3.11952 1.03042 -0.99039 -0.99209 -3.12533 1.13705 1.03229 -1.10095 -3.12176 -3.14064 -1.00835 1.01327 -1.00861 1.12368 -3.13787 1.01449 -3.13640 -1.11478 -3.11913 1.03087 -0.98911 1.03156 -1.10163 -3.12161 -0.99030 -3.12349 1.13971 -3.14060 1.01327 -1.00936 -1.00763 -3.13694 1.12362 1.01262 -1.11670 -3.13932 -3.12887 1.02102 -0.99763 -0.99849 -3.13179 1.13274 1.02133 -1.11196 -3.13062 -1.04419 1.04225 3.14036 1.08494 -3.11181 -1.01369 3.11187 -1.08488 1.01323 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00011 -0.00002 0.00001 -0.00005 0.00017 0.00007 0.00005 -0.00007 -0.00016 -0.00016 0.00013 0.00006 -0.00006 0.00002 0.00001 0.00049 0.00017 -0.00008 -0.00007 0.00014 0.00003 0.00000 -0.00002 0.00004 0.00004 -0.00006 -0.00004 0.00003 -0.00002 -0.00007 0.00004 0.00002 0.00000 0.00002 0.00000 0.00016 -0.00010 -0.00005 0.00000 0.00004 -0.00005 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00003 0.00000 0.00001 0.00001 0.00016 -0.00004 -0.00011 0.00003 0.00000 -0.00005 0.00017 -0.00019 0.00005 -0.00004 0.00002 -0.00001 -0.00010 0.00003 0.00011 -0.00001 -0.00001 -0.00002 -0.00005 0.00010 -0.00007 0.00003 -0.00003 0.00002 0.00009 -0.00001 -0.00006 0.00001 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00044 -0.00042 -0.00033 0.00004 0.00007 0.00001 -0.00115 -0.00121 -0.00120 -0.00136 -0.00143 -0.00141 -0.00131 -0.00138 -0.00136 -0.00047 -0.00051 -0.00036 -0.00023 -0.00027 -0.00011 -0.00035 -0.00039 -0.00024 0.00045 0.00057 0.00052 -0.00073 -0.00085 -0.00069 -0.00093 -0.00105 -0.00089 -0.00071 -0.00083 -0.00067 -0.00099 -0.00093 -0.00082 -0.00092 -0.00086 -0.00075 -0.00109 -0.00103 -0.00092 -0.00084 -0.00078 -0.00084 -0.00078 -0.00072 -0.00079 -0.00068 -0.00062 -0.00069 0.00108 0.00117 0.00105 -0.00038 -0.00030 -0.00026 -0.00035 -0.00028 -0.00023 -0.00037 -0.00030 -0.00025 0.00013 0.00019 0.00012 0.00028 0.00034 0.00027 0.00028 0.00035 0.00028 0.00013 0.00015 0.00011 -0.00001 0.00000 -0.00003 -0.00007 -0.00005 -0.00009 -0.00027 -0.00028 -0.00025 -0.00015 -0.00015 -0.00012 -0.00015 -0.00015 -0.00012 -0.00015 -0.00013 -0.00016 -0.00010 -0.00008 -0.00011 -0.00013 -0.00010 -0.00014 0.00006 0.00007 0.00003 0.00006 0.00007 0.00003 0.00006 0.00007 0.00004 -0.00005 -0.00002 -0.00005 -0.00003 0.00000 -0.00004 -0.00003 0.00000 -0.00003 -0.00008 -0.00008 -0.00005 -0.00010 -0.00009 -0.00007 -0.00008 -0.00008 -0.00005 -0.00006 -0.00004 -0.00007 -0.00008 -0.00006 -0.00009 -0.00007 -0.00005 -0.00008 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 3.20939 3.20503 3.60263 3.58718 3.23557 3.59952 3.60713 3.60725 3.22522 3.60752 3.60358 3.60448 2.92827 2.09662 2.09661 2.92201 2.09651 2.09649 2.92139 2.09820 2.09835 2.08797 2.08804 2.08756 2.92056 2.09831 2.09834 2.92061 2.09822 2.09849 2.08997 2.08802 2.08799 2.08884 2.09020 2.08896 2.09046 2.08866 2.08875 2.08913 2.09031 2.08891 2.08846 2.08846 2.09018 2.08852 2.09029 2.08875 2.92122 2.09832 2.09840 2.91787 2.09629 2.09648 2.09123 2.09110 2.08953 1.91566 1.88296 1.88928 1.89867 1.89512 1.98167 1.86486 1.89498 1.90123 1.93585 1.93559 1.92945 1.89647 1.88386 1.88973 1.93040 1.92886 1.93312 2.81106 3.06544 1.99182 1.88429 1.89343 1.91399 1.91729 1.85801 1.97626 1.90612 1.90897 1.90541 1.90569 1.85765 1.97698 1.90712 1.90520 1.90923 1.90714 1.85415 1.93370 1.93924 1.92303 1.89207 1.88691 1.88735 1.97772 1.90797 1.90575 1.90764 1.90656 1.85412 1.98075 1.90693 1.90556 1.90729 1.90562 1.85338 1.94434 1.93026 1.92944 1.88731 1.88722 1.88337 1.93119 1.94349 1.93117 1.88643 1.88384 1.88574 1.94174 1.93228 1.93183 1.88469 1.88451 1.88684 1.93575 1.93888 1.93292 1.88346 1.88656 1.88424 1.93119 1.93160 1.94377 1.88336 1.88577 1.88613 1.93297 1.94031 1.93347 1.88517 1.88488 1.88504 1.97760 1.90752 1.90926 1.90564 1.90618 1.85354 1.97338 1.90498 1.90403 1.91240 1.91133 1.85387 1.93769 1.93626 1.94741 1.87725 1.88102 1.88138 0.16729 2.23360 -1.89844 -0.09338 -2.14994 1.96873 -1.03121 1.10145 3.10831 1.04595 -3.10459 -1.09772 -3.12502 -0.99237 1.01449 -1.03915 3.13960 1.04817 -3.11790 1.06085 -1.03058 1.05108 -1.05336 3.13840 3.04297 -1.15127 0.95094 -3.13972 1.04395 -1.04088 1.08106 -1.01846 -3.10328 -1.06994 3.11373 1.02890 -1.00260 -3.10107 1.08453 1.04143 -1.05703 3.12857 -3.08722 1.09750 -1.00009 3.11157 1.01572 -1.07631 1.06391 -1.03194 -3.12397 -1.09077 3.09657 1.00454 -0.11985 -2.21392 1.97576 1.06563 -3.12284 -1.02904 3.13051 -1.05796 1.03584 -1.00550 1.08921 -3.10017 -1.05135 1.03547 3.13402 -3.12390 -1.03708 1.06147 1.01459 3.10140 -1.08323 1.04143 3.13739 -1.04966 3.11666 -1.07056 1.02557 -1.02094 1.07502 -3.11203 3.11977 0.99268 -1.03390 1.00349 -1.12361 3.13301 -1.03279 3.12331 1.09673 -3.11968 1.03029 -0.99055 -0.99219 -3.12541 1.13694 1.03216 -1.10106 -3.12190 -3.14059 -1.00829 1.01331 -1.00855 1.12375 -3.13784 1.01456 -3.13633 -1.11474 -3.11917 1.03085 -0.98917 1.03153 -1.10163 -3.12165 -0.99033 -3.12349 1.13968 -3.14068 1.01319 -1.00941 -1.00773 -3.13703 1.12355 1.01253 -1.11678 -3.13938 -3.12893 1.02098 -0.99770 -0.99857 -3.13185 1.13265 1.02126 -1.11202 -3.13070 -1.04417 1.04227 3.14038 1.08496 -3.11180 -1.01368 3.11189 -1.08487 1.01325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.006418 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.499972e-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 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 6 9 4 12 13 14 5 15 16 17 7 21 22 8 23 24 10 25 26 27 28 29 11 30 31 18 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 19 52 53 20 54 55 56 57 58 1.6984 1.696 1.9064 1.8983 1.7123 1.9048 1.9088 1.9089 1.7067 1.909 1.9069 1.9074 1.5496 1.1095 1.1095 1.5463 1.1094 1.1094 1.5459 1.1103 1.1104 1.1049 1.1049 1.1047 1.5455 1.1104 1.1104 1.5455 1.1103 1.1105 1.106 1.1049 1.1049 1.1054 1.1061 1.1054 1.1062 1.1053 1.1053 1.1055 1.1062 1.1054 1.1052 1.1052 1.1061 1.1052 1.1061 1.1053 1.5458 1.1104 1.1104 1.5441 1.1093 1.1094 1.1066 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 4 4 4 5 5 6 4 4 4 12 12 13 5 5 5 15 15 16 1 1 1 1 1 7 7 21 6 6 6 8 8 23 7 7 7 10 10 25 1 1 1 27 27 28 8 8 8 11 11 30 10 10 10 18 18 32 2 2 2 34 34 35 2 2 2 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 3 3 3 46 46 47 3 3 3 49 49 50 11 11 11 19 19 52 18 18 18 20 20 54 19 19 19 56 56 57 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 9 6 9 9 12 13 14 13 14 14 15 16 17 16 17 17 2 3 7 21 22 21 22 22 8 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 18 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 19 52 53 52 53 53 20 54 55 54 55 55 56 57 58 57 58 58 109.773 107.8838 108.2418 108.7796 108.5838 113.5411 106.8515 108.5649 108.9281 110.9132 110.9053 110.5583 108.6687 107.9297 108.2699 110.6072 110.5142 110.759 161.0337 175.627 114.1272 107.966 108.4778 109.6621 109.8528 106.4569 113.229 109.21 109.3792 109.1743 109.1864 106.4362 113.2766 109.2675 109.1583 109.3913 109.27 106.2349 110.7837 111.1159 110.1848 108.4075 108.11 108.14 113.3129 109.3208 109.1919 109.2994 109.2377 106.2339 113.4921 109.2576 109.1786 109.2799 109.1834 106.1906 111.3935 110.598 110.5546 108.133 108.1295 107.9121 110.6395 111.365 110.645 108.0866 107.935 108.0457 111.2593 110.7099 110.6797 107.9857 107.975 108.1092 110.9133 111.0837 110.7526 107.9129 108.0939 107.9575 110.6438 110.6732 111.3736 107.9084 108.0473 108.0684 110.7483 111.173 110.7816 108.0127 107.9952 108.005 113.3064 109.2944 109.3937 109.1851 109.2151 106.1997 113.0683 109.1465 109.0917 109.5727 109.5115 106.2186 111.0227 110.9401 111.5777 107.5575 107.7741 107.7949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 9 4 6 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 12 13 14 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 15 16 17 5 5 5 16 16 16 17 17 17 5 5 5 15 15 15 17 17 17 5 5 5 15 15 15 16 16 16 1 1 1 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 52 52 52 53 53 53 18 18 18 54 54 54 55 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 3 3 3 7 21 22 7 21 22 7 21 22 27 28 29 27 28 29 27 28 29 1 1 1 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 1 1 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 8 23 24 8 23 24 8 23 24 10 25 26 10 25 26 10 25 26 11 30 31 11 30 31 11 30 31 18 32 33 18 32 33 18 32 33 19 52 53 19 52 53 19 52 53 20 54 55 20 54 55 20 54 55 56 57 58 56 57 58 56 57 9.6102 128.0 -108.7533 -5.3524 -123.1866 112.7992 -59.0179 63.1779 178.1616 60.0063 -177.7979 -62.8142 -178.9756 -56.7798 58.2039 -59.5118 179.9152 60.0764 -178.6295 60.7974 -59.0413 60.2425 -60.3306 179.8307 174.3237 -65.9952 54.4548 -179.8511 59.8625 -59.5983 61.9932 -58.2931 -177.754 -61.2625 178.4511 58.9903 -57.3883 -177.625 62.1862 59.7224 -60.5144 179.2968 -176.8224 62.9409 -57.2479 178.3278 58.2413 -61.6194 61.0023 -59.0842 -178.9449 -62.4575 177.456 57.5953 -6.9288 -126.9151 113.1428 61.0777 -178.9083 -58.9449 179.3853 -60.6007 59.3627 -57.59 62.4239 -177.6126 -60.2451 59.3171 179.5592 -179.0023 -59.4401 60.802 58.1153 177.6775 -62.0804 59.6618 179.7508 -60.1476 178.5719 -61.339 58.7625 -58.4917 61.5973 -178.3012 178.7652 56.8921 -59.2238 57.5041 -64.369 179.5151 -59.166 178.9609 62.845 -178.7356 59.0387 -56.745 -56.8425 -179.0683 65.1481 59.1457 -63.0801 -178.8637 -179.9456 -57.7744 58.0563 -57.7888 64.3824 -179.7869 58.1262 -179.7026 -63.8719 -178.7127 59.0644 -56.672 59.1041 -63.1187 -178.8551 -56.7401 -178.963 65.3006 -179.9433 58.056 -57.8318 -57.7328 -179.7335 64.3786 58.0186 -63.9821 -179.8699 -179.2711 58.5002 -57.1601 -57.2094 -179.4382 64.9015 58.5179 -63.7108 -179.3711 -59.8275 59.7165 179.9296 62.1626 -178.2934 -58.0803 178.2969 -62.1591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.4157999999998 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0.01146 0.13299 0.02382 0.00042 0.00152 0.02211 -0.04947 0.02381 -0.00439 0.00414 -0.08497 0.06914 0.02579 0.00945 0.00998 0.01951 -0.00085 -0.00024 0.00263 -0.00225 0.00061 -0.00395 -0.00061 0.01216 0.01054 -0.02200 -0.01623 0.01051 0.01389 -0.00511 -0.01063 0.00455 0.01693 -0.01352 0.01219 0.00886 -0.00049 0.04278 -0.01136 -0.00629 0.04273 -0.03456 0.06480 -0.00269 -0.03388 -0.00201 -0.01154 0.01517 -0.00793 0.02623 0.05318 -0.01073 0.01580 0.00323 -0.00199 -0.01721 0.01030 -0.02086 0.00427 -0.01421 -0.00677 0.00553 -0.00754 0.02499 0.02197 0.02556 0.01168 0.06019 -0.00760 0.01516 -0.03894 -0.04101 -0.01800 0.00441 0.01079 -0.00051 0.01329 0.00397 -0.00681 -0.02059 -0.01858 0.02765 0.00083 -0.03167 -0.01743 0.04094 -0.05117 -0.05373 0.04542 0.01551 0.03649 0.02092 -0.00004 -0.02407 0.01582 0.01269 -0.07696 0.07237 -0.03815 -0.01925 0.01690 -0.00220 0.00161 0.00190 0.01930 0.02309 -0.03034 -0.00929 -0.02958 -0.02883 0.01017 0.00686 -0.02268 -0.00946 -0.00924 0.03223 0.01036 0.00762 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0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00033 0.00003 -0.00001 -0.00009 -0.00004 -0.00015 0.00004 0.00003 0.00003 -0.00001 0.00006 -0.00005 0.00050 0.00008 -0.00375 0.00107 0.00523 0.00089 0.00192 -0.00615 0.00918 0.00231 0.00003 -0.00023 -0.00001 0.01689 0.01902 -0.00127 -0.01494 0.00225 0.00030 -0.00047 -0.00063 -0.01551 0.03156 -0.03953 -0.05338 -0.02945 -0.02757 0.02841 0.04383 -0.00065 0.00184 -0.02192 0.00383 -0.00702 0.00060 -0.01645 -0.02883 -0.00172 0.06784 0.01797 0.02303 0.02659 0.01709 0.04922 0.00571 0.01342 0.10970 0.01237 0.00300 -0.00101 0.01079 -0.02782 0.00312 -0.00312 0.00508 -0.08616 0.07689 0.03014 0.01076 0.01251 0.02729 0.00777 -0.00091 0.00373 -0.00488 0.00771 -0.04086 -0.04375 0.24454 0.11983 -0.31621 -0.25689 0.05351 -0.16880 0.05759 -0.04525 0.01929 -0.00849 0.00659 0.08281 0.18760 -0.01547 0.42780 -0.13792 -0.14274 0.62093 -0.42450 1.06154 0.12226 -0.28336 0.02466 -0.17786 0.15177 -0.38376 0.05276 0.25929 0.01498 0.18580 0.07144 0.03713 -0.28616 0.06725 -0.11801 0.02298 -0.28532 0.23757 0.24322 -0.05022 0.17896 0.48195 0.33736 0.09887 1.13075 0.26861 0.26996 -0.48622 -0.64013 -0.21078 -0.04484 -0.12021 -0.32619 -0.08683 -0.31700 -0.02128 0.04739 0.02894 0.09961 0.03985 0.02852 0.11622 0.30836 -0.26704 -0.34872 0.32055 0.16294 0.41069 0.25880 -0.02060 -0.25736 0.11380 0.06724 -0.85095 0.74963 -0.35691 -0.33891 0.19515 -0.01426 0.00456 0.03976 0.29619 0.25364 -0.35917 -0.23745 -0.04765 -0.15574 -0.07847 0.07369 -0.30831 -0.05312 0.09615 0.48440 0.27320 0.45012 -0.22117 0.61266 -0.05996 0.12544 -0.12657 0.34725 0.10025 0.53775 0.53379 0.08744 -0.36407 -0.35119 0.12505 0.34691 -0.20765 -0.52479 0.32232 0.15516 0.06945 -0.46507 -0.62881 0.19878 0.06976 -0.06550 -0.74079 -0.40531 0.16827 -0.20403 -0.03900 0.11391 -0.18643 -0.21762 -0.18679 -0.20370 -0.14659 0.01069 -0.00991 -0.04594 -0.05520 -0.05231 -0.02631 0.81078 1.10955 -1.53283 -0.10842 -0.05550 -0.08560 -0.14442 0.15371 -0.08135 0.21267 -0.06907 0.23456 0.53406 -0.08575 0.32347 0.95341 -0.26242 -1.04210 -0.15181 0.78666 -0.49650 0.08623 -0.04696 -0.06295 -0.08142 0.07714 -0.10184 -0.02209 -0.11644 -0.07519 -0.01582 -0.06689 0.00178 -0.00242 0.00004 0.00437 0.00012 -0.00397 -0.00812 -0.01080 -0.01223 -0.01348 0.00143 -0.01525 -0.06896 -0.03416 -0.01274 0.00804 0.03446 0.00787 0.01106 -0.01723 -0.00462 0.02009 0.05080 -0.08102 0.05737 -0.02037 0.00329 -0.00005 0.00595 -0.00263 0.00036 -0.00311 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.2246 -1.1710 -0.3916 1.2550 -151.5154 -146.4238 -151.2203 -0.4386 0.8752 0.4632 -1.7956 3.2961 -1.5005 -0.4386 0.8752 0.4632 -103.9391 -8.9263 -17.7299 -36.4574 11.6608 -3.5027 -47.5327 8.8788 5.4739 5.2859 -13798.2837 -4111.6603 -1533.4809 34.5923 161.6500 -56.9679 -29.3946 -23.8741 -10.2902 -2880.1356 -2554.9782 -925.5002 -0.4391 33.8182 18.3249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.4157999999998 AuxInfo=1/0/N:20,12,13,14,15,16,17,9,19,18,11,10,8,7,6,4,5,2,3,1/E:(2,3,4,5,6,7)(16,17)(18,19)/rA:58SiSiSiOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s6;s7;s1;s8;s10;s2;s2;s2;s3;s3;s3;s11;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2661564 0.0996055 0.0864479 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= 280 281 281 281 281 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 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= 21736 NPrTT= 102006 LenC2= 17448 LenP2D= 48846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.56D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 279 279 280 280 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1611.03335288922 -1611.33363613278 -0.300283243567 -1611.97014762644 -0.636511493653 -1611.98997030697 -0.019822680531 -1612.01154382955 -0.021573522583 -1612.01172496844 -0.000181138888 -1612.01173208759 -0.000007119146 -1612.01200215029 -0.000270062709 -1612.01200503666 -0.000002886370 -1612.01200470748 0.000000329185 -1612.01200520961 -0.000000502127 -1612.01200521850 -0.000000008889 -1612.01200521920 -0.000000000703 -1612.01200521924 -0.000000000045 -1612.01200522 14 1.606194920474e+03 -7.987244684132e+03 2.674368069534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292266 IEndB= 292266 NGot= 939524096 MDV= 939338771 LenX= 939338771 LenY= 939248330 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. 8.83733907e-02 -4.60696746e-01 -1.54079472e-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 14 14 14 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011827682 0.002951406 -0.021239014 0.016228958 0.018838080 0.018327007 0.002322931 -0.026936363 0.012865510 -0.010142856 -0.002603080 -0.006707359 0.003910694 0.008438171 0.007557117 -0.003439322 0.002964506 0.004189789 0.002823482 0.000748964 -0.001560347 0.006379401 0.002528558 0.008457141 0.003655304 0.001975051 0.003288942 -0.001361503 -0.002342113 -0.011206453 0.002540493 0.001358896 0.010965620 -0.004411510 -0.002296821 -0.004137935 -0.002248457 -0.003797548 -0.000545918 -0.000860452 -0.002936437 -0.004115673 0.000189003 0.005954392 -0.000663866 0.001056438 0.003243816 -0.002677059 -0.002112651 0.003599523 -0.001478687 -0.002347644 -0.002210137 -0.010975220 0.000225238 0.001849326 0.005748844 -0.007040737 -0.000364904 -0.000588698 0.000011395 0.004717240 -0.007153951 0.000027342 -0.008200106 -0.004497052 0.000902229 0.006276593 0.002850408 0.000678546 -0.004687253 0.006215955 -0.001467337 -0.007340859 -0.003845724 -0.001350286 0.004585021 -0.006621073 -0.000646771 0.004653638 -0.005004391 -0.001093848 -0.006579420 -0.003156413 0.007798843 -0.000397697 -0.000041279 0.000802055 -0.004626900 0.006273065 0.001473036 0.006873642 0.003624690 -0.001224197 -0.006826906 -0.003867406 -0.001070040 0.004727979 -0.006073317 0.004623299 0.003479132 0.003960900 -0.006626771 0.002205334 0.002477436 -0.000958418 0.004417787 -0.006083667 -0.006124999 -0.000714745 0.004240988 0.004495140 0.004646567 0.004199934 0.001163527 -0.007175495 0.001283453 0.004753772 0.003831121 0.003821968 0.001824398 0.002409162 -0.007229567 0.004388880 -0.006751054 -0.000598936 -0.003275393 0.003093407 0.005879211 -0.000025248 -0.006989987 0.001448095 0.006670571 0.002198404 0.002707937 -0.000567992 -0.000625338 -0.008153484 0.007269896 0.001614672 -0.000799684 0.000327472 -0.007069241 0.001621513 -0.004687207 -0.000050681 -0.006857806 0.000114364 -0.007013839 0.001569231 -0.006025240 0.002618609 0.003874089 0.000721382 0.006927931 0.003845840 0.001116260 -0.004677320 0.006252995 0.000247984 -0.006828870 -0.004321574 0.000263579 0.004056789 -0.006943750 0.000159053 -0.004077365 0.006212708 0.000198393 0.006417493 0.003563513 -0.008426795 -0.000080733 -0.000178597 0.026936363 0.005806493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1612.03074324437 -1612.03079129456 -0.000048050191 -1612.03079106697 0.000000227590 -1612.03079139186 -0.000000324892 -1612.03079139519 -0.000000003325 -1612.03079139655 -0.000000001361 -1612.03079139668 -0.000000000134 -1612.03079139661 0.000000000072 -1612.03079140 8 1.604807518187e+03 -7.942130907939e+03 2.652794169902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292266 IEndB= 292266 NGot= 939524096 MDV= 939338771 LenX= 939338771 LenY= 939248330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.486897 -65.464392 -65.461650 -18.720646 -18.719170 -9.883373 -9.882546 -9.880422 -9.880232 -9.879951 -9.879132 -9.875536 -9.869157 -9.868488 -9.866928 -9.866450 -9.865896 -9.865672 -9.864253 -9.863466 -5.100806 -5.081558 -5.078976 -3.513656 -3.511780 -3.509013 -3.494500 -3.491891 -3.490894 -3.490827 -3.488306 -3.488261 -0.860992 -0.841351 -0.722070 -0.700285 -0.665730 -0.641589 -0.637650 -0.623058 -0.613443 -0.609225 -0.607943 -0.606914 -0.605936 -0.567468 -0.522745 -0.505795 -0.502484 -0.490405 -0.452724 -0.420350 -0.401446 -0.386519 -0.375583 -0.374824 -0.371490 -0.364021 -0.362605 -0.361548 -0.360339 -0.359031 -0.356983 -0.350139 -0.349197 -0.344322 -0.344139 -0.343016 -0.341687 -0.337452 -0.335529 -0.335033 -0.330911 -0.330548 -0.327423 -0.315533 -0.304342 -0.298719 -0.297217 -0.285064 -0.280824 -0.280366 -0.277654 -0.276488 -0.271171 -0.268130 -0.267740 -0.265793 -0.249695 -0.238737 -0.226378 -0.220998 -0.208903 0.028657 0.047809 0.053736 0.069750 0.072674 0.080698 0.083107 0.084652 0.089466 0.090700 0.094341 0.096201 0.108383 0.110170 0.118309 0.121224 0.122996 0.128639 0.129647 0.131415 0.137055 0.144580 0.147647 0.149423 0.150945 0.154567 0.160570 0.163227 0.164970 0.168495 0.170716 0.174228 0.175260 0.178677 0.181797 0.182551 0.183889 0.186891 0.192131 0.194773 0.196428 0.199810 0.200032 0.200965 0.203855 0.206635 0.208240 0.211625 0.215835 0.220527 0.227147 0.229402 0.233004 0.239376 0.244801 0.246993 0.253137 0.254533 0.259818 0.263129 0.267654 0.269210 0.276610 0.282844 0.284967 0.292046 0.294641 0.299288 0.300296 0.302684 0.305802 0.312718 0.313526 0.315080 0.321483 0.325279 0.330139 0.340770 0.349386 0.355566 0.359173 0.363530 0.364905 0.366835 0.372074 0.387707 0.394356 0.399259 0.403845 0.410734 0.419824 0.428624 0.436291 0.453274 0.460391 0.476273 0.479706 0.495600 0.501936 0.509917 0.516789 0.521968 0.527986 0.529732 0.538202 0.544399 0.554244 0.565279 0.577377 0.606888 0.621500 0.631301 0.674628 0.752766 0.825113 0.836118 0.841249 0.849633 0.864188 0.868554 0.875806 0.892211 0.898604 0.907188 0.915282 0.921281 0.938416 0.948091 0.970069 0.979936 0.983018 0.986123 0.994678 1.006478 1.012103 1.014877 1.024238 1.033310 1.040595 1.055245 1.056752 1.064544 1.079575 1.083877 1.086701 1.090359 1.095229 1.101764 1.106204 1.110846 1.120214 1.126734 1.129974 1.143773 1.150753 1.153317 1.167555 1.169475 1.174233 1.181927 1.185505 1.200477 1.204528 1.221710 1.238387 1.247475 1.256951 1.265913 1.291258 1.307321 1.330900 1.432344 1.523045 1.548444 1.671716 4.899774 4.942085 4.950134 4.975326 4.983782 5.013652 5.082872 5.088545 5.162336 5.479940 5.595416 5.736657 22.500400 22.566678 22.595048 22.599032 22.602117 22.604194 22.605828 22.611591 22.615167 22.619118 22.636646 22.659302 22.678716 22.695262 22.706169 41.510445 41.562367 142.800420 142.907881 143.048508 92.157129 92.156372 92.156321 29.119462 29.119330 15.958936 15.958363 15.958639 15.958065 15.958021 15.957936 15.957739 15.956500 15.955788 15.955888 15.955918 15.955729 15.955755 15.955885 15.955301 13.066926 13.062338 13.062093 12.099510 12.102045 12.105736 12.095190 12.095165 12.101074 12.100999 12.100772 12.100489 2.707235 2.840561 1.314524 1.335811 1.368234 1.326526 1.335271 1.388286 1.362333 1.313691 1.317200 1.316147 1.319373 1.443365 1.442167 1.149424 1.279942 1.905819 1.943033 0.814976 0.860952 1.360568 1.071570 1.066603 1.018795 1.101861 0.980764 1.002115 0.979107 0.947994 0.997323 1.024691 0.976702 0.985337 0.972510 0.977552 0.982016 0.996462 1.123119 1.000380 1.012117 1.231720 1.467521 1.439353 1.076885 1.324099 1.413968 1.421054 1.485001 1.179590 1.397392 1.396740 1.204492 1.120317 1.278181 1.004035 1.535594 1.777480 1.946983 2.048024 1.837463 1.803753 1.180172 1.720560 1.197302 1.183761 1.102440 1.178971 1.204446 1.080719 1.042764 1.000372 1.067117 1.103377 1.604932 1.146259 1.101239 0.999198 0.938681 1.154200 1.514280 1.283757 0.984316 0.929802 1.118297 1.065903 1.162568 1.282998 1.119319 1.091170 1.108993 1.018803 1.155627 1.070577 1.145811 0.982755 1.251442 1.095255 1.161324 1.223740 1.167694 1.278125 1.182679 1.183752 1.275779 1.166178 1.176684 1.250286 1.306731 1.252382 1.444166 1.384610 1.277065 1.242939 1.503463 1.439954 1.607125 1.457949 1.530718 1.463806 1.566637 1.500111 1.546862 1.518064 1.262850 1.621532 1.801185 1.478646 1.765908 1.569484 1.499585 1.521775 1.186149 1.307199 1.208156 1.547443 1.545160 1.341754 1.338616 1.451381 1.332780 1.560896 1.628479 1.631989 1.458207 1.663473 1.507061 1.556017 1.180108 1.450880 1.444528 1.886465 2.123462 1.880606 2.313566 1.496286 2.421307 2.272592 2.492918 1.771661 2.456123 2.590978 2.316485 2.367770 1.874040 1.858645 2.320688 2.214511 1.744960 2.166232 2.397834 3.143562 2.240473 2.600371 2.154742 2.525300 2.733966 2.862061 3.084055 3.064760 2.967360 2.939278 2.872921 2.919855 2.964786 2.957504 2.904843 3.110453 3.000706 3.070682 2.981323 2.489114 3.107337 2.880688 2.918525 2.950028 2.604878 3.002647 2.705881 2.678083 2.591482 2.746442 2.640630 2.603473 2.680502 2.575423 2.580486 2.606607 2.610170 2.660230 2.617825 2.672559 2.623859 2.669731 2.621683 2.622806 2.608804 2.615427 2.675280 2.678192 2.764210 2.580508 2.782619 2.610409 3.010538 3.001185 2.826613 2.684674 2.931122 2.781259 2.736004 2.693628 2.803404 4.614925 3.030435 5.052144 9.749411 9.668165 9.666304 9.671906 9.874590 9.681655 9.723111 10.406388 10.508731 21.949039 21.380728 21.390120 57.417186 57.416012 57.399245 57.396208 57.394546 57.403014 57.395844 57.394514 57.394733 57.395301 57.403108 57.391505 57.380669 57.375239 57.372928 105.850489 105.846299 369.705344 369.812186 369.980356 1.604807518187D+03 PT18546.300S 2017-06-15T17:19:53.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74950 1.22062 0.89605 1.08515 0.81298 0.13742 1.97824 1.97002 1.97349 0.00863 0.01415 0.01190 0.48091 0.34370 0.39987 0.13951 0.05711 0.09192 0.74951 1.22061 0.89579 1.08588 0.80786 0.20234 1.97400 1.97524 1.97511 0.01152 0.01042 0.01074 0.40861 0.43364 0.42682 0.10637 0.11422 0.11192 0.74951 1.22061 0.89576 1.08595 0.80628 0.20668 1.97726 1.97004 1.97708 0.00929 0.01412 0.00924 0.46233 0.34416 0.46268 0.13730 0.06765 0.14602 1.13205 0.85998 0.88979 0.99029 1.19742 1.12669 1.20002 0.54943 0.48123 0.54646 1.13205 0.85999 0.88796 0.99383 1.23708 1.10617 1.18191 0.58404 0.46398 0.52684 1.17417 0.81425 0.69913 0.79586 0.92801 0.90549 0.89548 0.21498 0.26060 0.21272 1.17426 0.81419 0.72227 0.61539 0.85603 0.92807 0.88520 0.02959 0.17718 0.13254 1.17428 0.81417 0.72542 0.60355 0.86789 0.91739 0.88515 0.04812 0.20630 0.14048 1.17411 0.81437 0.70495 0.82380 0.93112 0.91445 0.93985 0.25207 0.22256 0.27727 1.17427 0.81419 0.72519 0.60218 0.87024 0.91908 0.88432 0.05318 0.20991 0.14098 1.17427 0.81419 0.72540 0.60118 0.87054 0.91873 0.88444 0.05247 0.21071 0.13742 1.17412 0.81443 0.70552 0.81643 0.91696 0.95108 0.91347 0.23346 0.28514 0.23228 1.17412 0.81442 0.70511 0.82131 0.91204 0.92270 0.94731 0.23457 0.23332 0.27974 1.17412 0.81442 0.70444 0.82174 0.95145 0.91014 0.92025 0.28445 0.23140 0.24064 1.17411 0.81443 0.70546 0.81666 0.91964 0.91161 0.95094 0.24290 0.22359 0.28006 1.17411 0.81442 0.70453 0.82056 0.93114 0.92184 0.92948 0.25297 0.24636 0.24364 1.17411 0.81441 0.70413 0.82328 0.95311 0.91697 0.91255 0.27477 0.24274 0.22899 1.17427 0.81421 0.72635 0.59590 0.86984 0.91849 0.88419 0.04161 0.20198 0.13855 1.17426 0.81425 0.72613 0.58794 0.86660 0.92059 0.88760 0.06109 0.20276 0.12945 1.17422 0.81432 0.72678 0.66840 0.90344 0.92069 0.89822 0.18855 0.23035 0.17913 0.51082 0.24671 0.51260 0.26397 0.51738 0.26267 0.52005 0.27610 0.51935 0.28622 0.51915 0.28488 0.50586 0.24455 0.50758 0.26025 0.50683 0.25002 0.51939 0.28317 0.51925 0.28047 0.51942 0.28383 0.51941 0.28083 0.50665 0.26248 0.50687 0.24978 0.50707 0.25127 0.50687 0.25145 0.50706 0.26292 0.50613 0.23973 0.50655 0.25462 0.50702 0.25152 0.50762 0.25628 0.50655 0.24774 0.50666 0.26181 0.50678 0.25152 0.50836 0.25962 0.50664 0.25028 0.50639 0.25351 0.50831 0.25720 0.50627 0.25242 0.50701 0.25084 0.51910 0.28600 0.51918 0.28592 0.51969 0.27944 0.51967 0.27957 0.51583 0.27282 0.51576 0.27241 0.51647 0.26681 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 Si Si Si O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.628834 1.479408 1.458049 -0.973354 -0.973832 -0.900691 -0.334715 -0.382731 -1.054550 -0.393533 -0.389355 -1.042893 -1.044633 -1.053047 -1.039402 -1.039058 -1.045081 -0.365395 -0.370676 -0.704098 0.242469 0.223422 0.219953 0.203853 0.194432 0.195972 0.249587 0.232175 0.243147 0.197442 0.200276 0.196758 0.199763 0.230870 0.243353 0.241660 0.241676 0.230019 0.254138 0.238829 0.241455 0.236101 0.245706 0.231538 0.241696 0.232021 0.243079 0.240094 0.234489 0.241302 0.242153 0.194892 0.194897 0.200874 0.200761 0.211349 0.211826 0.216724 0.00000 -9.88337 -9.88255 -9.88042 -9.88023 -9.87995 -9.87913 -9.87554 -9.86916 -9.86849 -9.86693 -9.86645 -9.86590 -9.86567 -9.86425 -9.86347 -5.10081 -5.08156 -5.07898 -3.51366 -3.51178 -3.50901 -3.49450 -3.49189 -3.49089 -3.49083 -3.48831 -3.48826 -0.86099 -0.84135 -0.72207 -0.70028 -0.66573 -0.64159 -0.63765 -0.62306 -0.61344 -0.60923 -0.60794 -0.60691 -0.60594 -0.56747 -0.52274 -0.50579 -0.50248 -0.49040 -0.45272 -0.42035 -0.40145 -0.38652 -0.37558 -0.37482 -0.37149 -0.36402 -0.36260 -0.36155 -0.36034 -0.35903 -0.35698 -0.35014 -0.34920 -0.34432 -0.34414 -0.34302 -0.34169 -0.33745 -0.33553 -0.33503 -0.33091 -0.33055 -0.32742 -0.31553 -0.30434 -0.29872 -0.29722 -0.28506 -0.28082 -0.28037 -0.27765 -0.27649 -0.27117 -0.26813 -0.26774 -0.26579 -0.24970 -0.23874 -0.22638 -0.22100 -0.20890 0.02866 0.04781 0.05374 0.06975 0.07267 0.08070 0.08311 0.08465 0.08947 0.09070 0.09434 0.09620 0.10838 0.11017 0.11831 0.12122 0.12300 0.12864 0.12965 0.13142 0.13705 0.14458 0.14765 0.14942 0.15095 0.15457 0.16057 0.16323 0.16497 0.16850 0.17072 0.17423 0.17526 0.17868 0.18180 0.18255 0.18389 0.18689 0.19213 0.19477 0.19643 0.19981 0.20003 0.20096 0.20385 0.20664 0.20824 0.21162 0.21583 0.22053 0.22715 0.22940 0.23300 0.23938 0.24480 0.24699 0.25314 0.25453 0.25982 0.26313 0.26765 0.26921 0.27661 0.28284 0.28497 0.29205 0.29464 0.29929 0.30030 0.30268 0.30580 0.31272 0.31353 0.31508 0.32148 0.32528 0.33014 0.34077 0.34939 0.35557 0.35917 0.36353 0.36491 0.36683 0.37207 0.38771 0.39436 0.39926 0.40384 0.41073 0.41982 0.42862 0.43629 0.45327 0.46039 0.47627 0.47971 0.49560 0.50194 0.50992 0.51679 0.52197 0.52799 0.52973 0.53820 0.54440 0.55424 0.56528 0.57738 0.60689 0.62150 0.63130 0.67463 0.75277 0.82511 0.83612 0.84125 0.84963 0.86419 0.86855 0.87581 0.89221 0.89860 0.90719 0.91528 0.92128 0.93842 0.94809 0.97007 0.97994 0.98302 0.98612 0.99468 1.00648 1.01210 1.01488 1.02424 1.03331 1.04059 1.05525 1.05675 1.06454 1.07957 1.08388 1.08670 1.09036 1.09523 1.10176 1.10620 1.11085 1.12021 1.12673 1.12997 1.14377 1.15075 1.15332 1.16756 1.16947 1.17423 1.18193 1.18551 1.20048 1.20453 1.22171 1.23839 1.24748 1.25695 1.26591 1.29126 1.30732 1.33090 1.43234 1.52304 1.54844 1.67172 4.89977 4.94209 4.95013 4.97533 4.98378 5.01365 5.08287 5.08855 5.16234 5.47994 5.59542 5.73666 22.50040 22.56668 22.59505 22.59903 22.60212 22.60419 22.60583 22.61159 22.61517 22.61912 22.63665 22.65930 22.67872 22.69526 22.70617 41.51045 41.56237 142.80042 142.90788 143.04851 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.48690 -65.46439 -65.46165 -18.72065 -18.71917 -9.88337 -9.88255 -9.88042 -9.88023 -9.87995 -9.87913 -9.87554 -9.86916 -9.86849 -9.86693 -9.86645 -9.86590 -9.86567 -9.86425 -9.86347 -5.10081 -5.08156 -5.07898 -3.51366 -3.51178 -3.50901 -3.49450 -3.49189 -3.49089 -3.49083 -3.48831 -3.48826 -0.86099 -0.84135 -0.72207 -0.70028 -0.66573 -0.64159 -0.63765 -0.62306 -0.61344 -0.60923 -0.60794 -0.60691 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0.00426 0.05916 0.07772 -0.04944 -0.01615 -0.00571 0.00004 0.00480 -0.00188 0.00025 -0.00234 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74951 1.22062 0.89608 1.08584 0.81399 0.14502 1.97791 1.96805 1.97277 0.00895 0.01553 0.01222 0.47497 0.31339 0.39231 0.12858 0.05883 0.09166 0.74952 1.22061 0.89592 1.08625 0.81084 0.21920 1.97575 1.97390 1.97177 0.01019 0.01127 0.01276 0.44312 0.41533 0.38007 0.12443 0.10336 0.09087 0.74952 1.22061 0.89587 1.08637 0.80911 0.21944 1.97651 1.97120 1.97367 0.00973 0.01312 0.01157 0.45414 0.37068 0.40913 0.13104 0.08930 0.10728 1.13205 0.86006 0.88501 0.98480 1.22332 1.14057 1.14847 0.58306 0.51704 0.52625 1.13202 0.86010 0.88195 0.98052 1.23322 1.11212 1.17409 0.58976 0.50547 0.54803 1.17422 0.81429 0.69961 0.79552 0.91807 0.90394 0.87933 0.23888 0.26861 0.18454 1.17431 0.81419 0.72166 0.62787 0.85160 0.92251 0.87360 0.04473 0.17250 0.12261 1.17432 0.81419 0.72379 0.61874 0.85996 0.91303 0.87492 0.05307 0.20038 0.13219 1.17415 0.81442 0.70539 0.82623 0.92179 0.90898 0.93063 0.26926 0.23152 0.27758 1.17431 0.81421 0.72375 0.61812 0.86084 0.91333 0.87623 0.05910 0.20249 0.13723 1.17431 0.81422 0.72402 0.61723 0.86128 0.91345 0.87590 0.05859 0.19924 0.13146 1.17417 0.81446 0.70467 0.82586 0.90939 0.93832 0.90832 0.24013 0.28351 0.23782 1.17417 0.81443 0.70293 0.83723 0.91827 0.90624 0.92936 0.25458 0.23639 0.27113 1.17417 0.81443 0.70272 0.83866 0.93987 0.90767 0.90700 0.28913 0.24007 0.23761 1.17417 0.81444 0.70297 0.83653 0.91560 0.90734 0.93103 0.24884 0.23593 0.27289 1.17417 0.81446 0.70441 0.82672 0.91909 0.92126 0.91481 0.25543 0.25525 0.24994 1.17417 0.81446 0.70401 0.82872 0.93414 0.91144 0.90934 0.28033 0.24277 0.24034 1.17432 0.81423 0.72491 0.61169 0.86032 0.91310 0.87546 0.04633 0.19860 0.13458 1.17431 0.81428 0.72454 0.60669 0.85657 0.91566 0.87624 0.06881 0.19693 0.12215 1.17427 0.81436 0.72498 0.68404 0.89845 0.91521 0.88458 0.19572 0.23332 0.17211 0.50610 0.26657 0.50639 0.26877 0.51313 0.28491 0.51384 0.28075 0.51364 0.29830 0.51349 0.30016 0.50245 0.25954 0.50269 0.26271 0.50243 0.25291 0.51367 0.29656 0.51368 0.29798 0.51368 0.29727 0.51360 0.29858 0.50257 0.27121 0.50268 0.25518 0.50267 0.25464 0.50263 0.25753 0.50241 0.26679 0.50371 0.25683 0.50241 0.26618 0.50259 0.25636 0.50357 0.25154 0.50358 0.25975 0.50230 0.26516 0.50318 0.25990 0.50272 0.25665 0.50266 0.25617 0.50244 0.26888 0.50261 0.25675 0.50238 0.26759 0.50274 0.25831 0.51354 0.29964 0.51354 0.29872 0.51421 0.29091 0.51417 0.29149 0.51094 0.27945 0.51097 0.27951 0.51145 0.27393 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 Si Si Si O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.673784 1.504832 1.501714 -1.000606 -1.017283 -0.877013 -0.325589 -0.364590 -1.059943 -0.379608 -0.369694 -1.036634 -1.044730 -1.051348 -1.039737 -1.035539 -1.039728 -0.353541 -0.356168 -0.697035 0.227325 0.224837 0.201958 0.205412 0.188065 0.186345 0.238002 0.234600 0.244661 0.189775 0.188344 0.189049 0.187814 0.226214 0.242133 0.242692 0.239841 0.230804 0.239460 0.231413 0.241046 0.244893 0.236675 0.232538 0.236912 0.240629 0.241169 0.228681 0.240644 0.230034 0.238957 0.186826 0.187734 0.194875 0.194342 0.209606 0.209523 0.214628 0.00000 1.15428099e-01 -1.58207046e-01 2.21383273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2934 -0.4021 0.5627 0.7513 -151.3827 -146.1214 -149.9644 -0.2924 3.2937 0.3842 -2.2266 3.0348 -0.8082 -0.2924 3.2937 0.3842 -116.1184 23.1317 15.0031 -36.4059 14.3954 7.1271 -39.2483 12.4034 20.1568 -0.5273 -13165.2812 -4027.6235 -1914.6976 460.4591 266.4283 389.4461 -109.8231 210.0140 -92.3173 -2789.0073 -2527.3844 -945.5313 -46.3620 125.2746 159.2731 0 -1612.0307914 3.704E-9 1.39E-5 -1.6554027,2.2562853,-0.6008826,-0.217373,2.4487724,0.2856744 C01 [X(C15H38O2Si3)] 0.1154281 -0.158207 0.2213833 @ 0.000032943 0.000007597 -0.000029591 -0.000036660 -0.000018043 0.000000731 0.000052770 -0.000007027 -0.000039999 0.000045962 -0.000011758 -0.000012821 -0.000105818 0.000021857 0.000090382 -0.000000029 -0.000001923 0.000005227 0.000001159 -0.000000619 -0.000001097 0.000003037 -0.000001645 -0.000002722 -0.000004641 0.000007041 0.000000790 0.000002562 -0.000000117 -0.000000807 -0.000002890 -0.000000298 -0.000004837 0.000000344 0.000008088 0.000012810 0.000003392 -0.000005284 -0.000012710 -0.000001083 0.000003450 0.000004054 -0.000006142 -0.000003562 0.000008692 0.000000399 -0.000000291 0.000013279 -0.000002338 -0.000004486 0.000005317 0.000000906 -0.000002864 -0.000005605 0.000001920 0.000002480 -0.000007240 -0.000000452 0.000000556 -0.000004511 -0.000002021 -0.000004959 -0.000002190 0.000002005 -0.000005675 -0.000001483 -0.000000154 0.000000614 -0.000000273 0.000002320 -0.000001293 0.000000305 -0.000000646 -0.000002248 -0.000000565 0.000001369 -0.000002298 -0.000003305 0.000002947 -0.000008260 -0.000000917 0.000004735 -0.000010082 0.000003930 0.000005741 -0.000005308 0.000005871 0.000000926 -0.000000271 -0.000001185 0.000000129 0.000001819 -0.000003541 0.000000698 -0.000000684 -0.000001589 0.000000742 -0.000001256 -0.000005473 -0.000003583 0.000003310 -0.000009989 0.000001323 -0.000002172 -0.000010757 0.000004774 -0.000004545 -0.000007766 -0.000007227 0.000006739 0.000001292 0.000006117 0.000010881 -0.000000292 -0.000002844 -0.000002720 0.000003969 -0.000001501 0.000004749 -0.000000321 -0.000001014 -0.000000746 -0.000000787 0.000004481 -0.000002137 0.000002882 -0.000001476 0.000006018 0.000000925 -0.000000618 0.000004897 0.000006416 0.000000033 0.000006842 0.000002471 0.000004746 -0.000004880 0.000006764 0.000002026 0.000000653 0.000010184 -0.000000045 -0.000000664 0.000010185 -0.000003897 -0.000001291 0.000006222 -0.000001822 0.000002521 0.000008096 0.000001041 0.000005112 0.000004962 0.000000209 0.000002920 -0.000006018 -0.000000814 0.000002750 -0.000003936 0.000000290 -0.000000720 -0.000004560 -0.000000565 -0.000000264 -0.000005918 -0.000001112 0.000004049 -0.000006901 -0.000001173 0.000003341 -0.000008121 -0.000001482 0.000002107 -0.000007929 296.4157999999998 AuxInfo=1/0/N:20,12,13,14,15,16,17,9,19,18,11,10,8,7,6,4,5,2,3,1/E:(2,3,4,5,6,7)(16,17)(18,19)/rA:58SiSiSiOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s6;s7;s1;s8;s10;s2;s2;s2;s3;s3;s3;s11;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000087373 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C15H38O2Si3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.4157999999998 0 1 AuxInfo=1/0/N:20,12,13,14,15,16,17,9,19,18,11,10,8,7,6,4,5,2,3,1/E:(2,3,4,5,6,7)(16,17)(18,19)/rA:58SiSiSiOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s6;s7;s1;s8;s10;s2;s2;s2;s3;s3;s3;s11;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9269.inp" -scrdir="/scratch/" chk=000087373-Freq.chk nprocshared=8 mem=31GB #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 000087373 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 28 28 28 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000347 0.000050 0.064899 0.022611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.035010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2072.4983757089 300 668 300 93 93 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 C15H38O2Si3 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 0 296.4157999999998 AuxInfo=1/0/N:20,12,13,14,15,16,17,9,19,18,11,10,8,7,6,4,5,2,3,1/E:(2,3,4,5,6,7)(16,17)(18,19)/rA:58SiSiSiOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s6;s7;s1;s8;s10;s2;s2;s2;s3;s3;s3;s11;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2661564 0.0996055 0.0864479 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= 21736 NPrTT= 102006 LenC2= 17448 LenP2D= 48846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.56D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 275 276 276 277 277 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1611.09984305025 -1611.36162952278 -0.261786472533 -1611.97536542475 -0.613735901966 -1611.99664770597 -0.021282281215 -1612.03075215322 -0.034104447250 -1612.03097004770 -0.000217894485 -1612.03098015909 -0.000010111393 -1612.03098509323 -0.000004934134 -1612.03080677479 0.000178318442 -1612.03080733478 -0.000000559996 -1612.03080730787 0.000000026912 -1612.03080749785 -0.000000189983 -1612.03080750373 -0.000000005879 -1612.03080750409 -0.000000000360 -1612.03080750408 0.000000000010 -1612.03080750405 0.000000000032 -1612.03080750 16 1.604807430457e+03 -7.942130910566e+03 2.652794296896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212499. IVT= 293374 IEndB= 293374 NGot= 4160749568 MDV= 3141172370 LenX= 3141172370 LenY= 3141081929 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 4160748684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032935975. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 2.13D+02 3.01D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.30D+01 7.31D-01. 174 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 3.80D-02 2.45D-02. 173 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 5.26D-06 2.15D-04. 62 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.40D-10 1.02D-06. 5 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 8.60D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 762 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.610 0.822 230.481 -6.364 0.030 219.242 354.787 0.571 352.399 -2.178 0.897 346.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4314.500S 2017-06-16T12:59:30.000+02:00 -65.48689 -65.46439 -65.46165 -18.72066 -18.71914 -9.88337 -9.88254 -9.88042 -9.88023 -9.87995 -9.87913 -9.87554 -9.86915 -9.86848 -9.86694 -9.86646 -9.86590 -9.86568 -9.86425 -9.86347 -5.10080 -5.08156 -5.07897 -3.51365 -3.51177 -3.50901 -3.49450 -3.49189 -3.49090 -3.49083 -3.48830 -3.48826 -0.86099 -0.84135 -0.72207 -0.70028 -0.66573 -0.64159 -0.63765 -0.62306 -0.61344 -0.60923 -0.60795 -0.60692 -0.60593 -0.56747 -0.52274 -0.50579 -0.50248 -0.49040 -0.45272 -0.42035 -0.40144 -0.38652 -0.37558 -0.37482 -0.37149 -0.36402 -0.36260 -0.36155 -0.36034 -0.35903 -0.35698 -0.35014 -0.34920 -0.34432 -0.34414 -0.34302 -0.34169 -0.33745 -0.33553 -0.33504 -0.33091 -0.33055 -0.32742 -0.31553 -0.30434 -0.29872 -0.29722 -0.28506 -0.28083 -0.28036 -0.27765 -0.27648 -0.27117 -0.26813 -0.26774 -0.26579 -0.24969 -0.23873 -0.22638 -0.22099 -0.20890 0.02866 0.04780 0.05373 0.06974 0.07266 0.08071 0.08313 0.08466 0.08948 0.09071 0.09435 0.09620 0.10838 0.11016 0.11831 0.12122 0.12301 0.12863 0.12965 0.13142 0.13706 0.14458 0.14764 0.14943 0.15094 0.15457 0.16057 0.16322 0.16497 0.16850 0.17071 0.17423 0.17525 0.17868 0.18180 0.18255 0.18389 0.18688 0.19213 0.19477 0.19642 0.19981 0.20004 0.20097 0.20386 0.20664 0.20825 0.21163 0.21584 0.22054 0.22715 0.22940 0.23300 0.23937 0.24480 0.24699 0.25314 0.25454 0.25982 0.26313 0.26765 0.26921 0.27661 0.28285 0.28497 0.29204 0.29464 0.29929 0.30029 0.30268 0.30580 0.31272 0.31353 0.31508 0.32147 0.32526 0.33013 0.34077 0.34938 0.35558 0.35917 0.36352 0.36490 0.36682 0.37209 0.38768 0.39435 0.39927 0.40384 0.41073 0.41985 0.42863 0.43630 0.45329 0.46040 0.47628 0.47974 0.49561 0.50193 0.50993 0.51681 0.52198 0.52797 0.52977 0.53821 0.54450 0.55425 0.56528 0.57738 0.60692 0.62151 0.63131 0.67459 0.75276 0.82511 0.83612 0.84125 0.84963 0.86419 0.86858 0.87580 0.89221 0.89859 0.90719 0.91529 0.92128 0.93842 0.94808 0.97007 0.97994 0.98302 0.98612 0.99468 1.00648 1.01210 1.01488 1.02424 1.03331 1.04059 1.05525 1.05676 1.06455 1.07958 1.08388 1.08670 1.09036 1.09522 1.10176 1.10620 1.11084 1.12021 1.12673 1.12997 1.14378 1.15075 1.15332 1.16755 1.16948 1.17422 1.18193 1.18551 1.20048 1.20453 1.22171 1.23840 1.24748 1.25696 1.26591 1.29126 1.30732 1.33090 1.43234 1.52305 1.54844 1.67177 4.89978 4.94209 4.95014 4.97533 4.98379 5.01365 5.08288 5.08854 5.16234 5.47994 5.59542 5.73666 22.50040 22.56668 22.59505 22.59903 22.60211 22.60420 22.60583 22.61159 22.61516 22.61912 22.63665 22.65930 22.67872 22.69526 22.70617 41.51045 41.56238 142.80042 142.90788 143.04851 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 Si Si Si O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.673875 1.505132 1.501709 -1.000788 -1.017307 -0.877153 -0.325575 -0.364595 -1.059986 -0.379612 -0.369705 -1.036658 -1.044829 -1.051546 -1.039684 -1.035576 -1.039777 -0.353541 -0.356164 -0.697040 0.227359 0.224859 0.201964 0.205405 0.188072 0.186355 0.238024 0.234619 0.244688 0.189778 0.188344 0.189052 0.187820 0.226208 0.242154 0.242692 0.239852 0.230805 0.239456 0.231448 0.241090 0.244935 0.236660 0.232511 0.236887 0.240632 0.241170 0.228706 0.240680 0.230062 0.238998 0.186824 0.187736 0.194872 0.194343 0.209609 0.209522 0.214628 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 Si Si Si O O C C C C C C C C C C C C C C C 1.673875 1.505132 1.501709 -1.000788 -1.017307 -0.424935 0.081795 0.009832 -0.342655 -0.001491 0.007167 -0.325604 -0.334715 -0.334073 -0.333626 -0.325068 -0.330036 0.021018 0.033051 -0.063281 0.00000 -1.21115124e-01 -1.30381033e-01 -2.36329433e-01 2.66610225e+02 8.22189260e-01 2.30481307e+02 -6.36397072e+00 2.99776797e-02 2.19242277e+02 -5.1467 -4.1300 -0.0009 0.0002 0.0010 4.1063 10.1221 13.4628 18.7317 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 9.0380 12.5955 18.3817 26.1179 29.1428 31.8220 38.4120 41.3749 45.2986 50.8952 85.9531 86.9024 96.0652 109.3190 126.8493 131.3961 134.7467 139.2172 140.4220 141.9710 145.3014 149.9941 152.2417 152.8870 157.7973 163.7722 172.4011 186.8863 188.4070 200.7716 203.5478 226.1018 228.6228 237.9895 245.0419 266.2026 271.5298 284.4600 309.1613 338.1354 393.1212 409.3021 456.4544 475.7309 488.7234 605.0460 617.5939 691.1423 693.2866 695.4213 696.9422 702.9585 712.6445 721.2185 730.1837 731.2844 736.3223 737.4872 765.1543 809.5133 810.5693 812.6176 815.0006 823.8980 856.6477 867.6019 887.8115 903.7266 906.2911 907.1401 909.0260 910.0844 926.7498 929.8158 980.6007 987.1844 1016.4932 1030.5388 1034.1342 1044.9866 1061.5620 1063.0930 1077.1501 1080.4198 1114.9885 1185.2406 1188.4923 1217.7631 1231.7786 1253.4245 1273.5919 1278.1328 1282.7521 1289.7159 1293.4724 1294.3796 1294.9254 1296.1003 1296.6087 1303.1867 1305.9310 1307.7966 1313.6561 1339.5271 1349.6993 1353.2199 1388.6293 1428.0296 1435.4809 1438.4014 1441.7562 1442.9676 1444.3952 1445.9644 1446.6857 1447.9188 1448.3399 1450.8433 1451.4548 1452.4085 1459.6673 1460.1671 1461.0107 1463.4179 1465.6588 1470.4740 1476.3329 1477.6392 1483.8732 1488.7822 2948.1705 2948.5908 2951.7915 2957.5637 2963.1833 2967.2634 2970.7867 2972.1413 2979.3816 2979.9607 2981.0950 2981.1386 2981.6660 2983.0118 2984.3791 2987.6093 2988.6182 2999.1712 3011.3513 3022.6000 3034.4008 3043.6317 3067.0771 3069.3481 3081.1219 3081.9381 3083.5293 3083.8538 3086.3251 3087.2468 3087.4470 3088.0565 3089.7299 3089.7750 3091.0912 3093.6636 3094.2567 3095.2885 2.9692 4.1194 3.6575 2.8002 3.6068 2.6868 2.9287 3.7450 3.7173 2.3381 2.0471 2.6209 2.6528 1.0172 1.0551 1.5934 1.0601 1.2355 2.1506 1.4196 1.2621 2.7430 1.1093 1.1356 2.1901 3.0144 2.3243 2.7298 2.6500 2.6581 2.7090 2.8384 1.1349 2.7395 3.3421 3.5453 3.9463 3.4166 3.7923 6.7421 4.7660 3.7042 3.6952 3.1243 4.4523 3.8787 3.7017 2.8423 2.8826 2.8579 2.8516 2.9381 1.1787 1.0639 3.2457 1.2094 1.1687 1.1692 1.1845 1.3888 1.3793 1.3716 1.3739 1.2277 1.3385 1.6392 1.8740 1.5112 1.5539 1.3386 1.5888 1.5964 1.5392 1.6343 5.2011 1.1935 3.6026 3.4131 8.9512 1.1235 3.2129 10.0799 2.3149 2.1653 2.2774 1.8068 1.3692 1.4679 1.3420 1.2974 1.3177 1.0346 1.1711 1.0730 1.2099 1.2068 1.1462 1.2036 1.1859 1.2123 1.1951 1.1977 1.3577 1.4647 1.6201 1.6740 1.2175 1.0780 1.0545 1.0543 1.0527 1.0544 1.0531 1.0523 1.0537 1.0493 1.0490 1.0487 1.0486 1.0484 1.0542 1.0601 1.0709 1.0561 1.0647 1.0776 1.0453 1.0774 1.0872 1.0904 1.0586 1.0587 1.0592 1.0589 1.0586 1.0586 1.0367 1.0578 1.0344 1.0343 1.0344 1.0348 1.0958 1.0343 1.0344 1.0344 1.0985 1.1007 1.1023 1.1034 1.1040 1.1037 1.1006 1.0993 1.0979 1.0978 1.0979 1.0979 1.0976 1.0981 1.0981 1.0983 1.0982 1.0983 1.0981 1.0983 1.0983 1.0983 0.0001 0.0004 0.0007 0.0011 0.0018 0.0016 0.0025 0.0038 0.0045 0.0036 0.0089 0.0117 0.0144 0.0072 0.0100 0.0162 0.0113 0.0141 0.0250 0.0169 0.0157 0.0364 0.0151 0.0156 0.0321 0.0476 0.0407 0.0562 0.0554 0.0631 0.0661 0.0855 0.0349 0.0914 0.1182 0.1480 0.1714 0.1629 0.2136 0.4542 0.4340 0.3656 0.4536 0.4166 0.6266 0.8366 0.8319 0.7999 0.8163 0.8143 0.8161 0.8554 0.3527 0.3260 1.0196 0.3811 0.3733 0.3747 0.4086 0.5362 0.5340 0.5336 0.5377 0.4910 0.5787 0.7270 0.8703 0.7272 0.7520 0.6490 0.7735 0.7790 0.7789 0.8325 2.9467 0.6853 2.1932 2.1356 5.6401 0.7228 2.1332 6.7120 1.5825 1.4892 1.6681 1.4955 1.1395 1.2826 1.1997 1.2009 1.2593 0.9959 1.1354 1.0515 1.1927 1.1913 1.1324 1.1913 1.1747 1.2130 1.2009 1.2069 1.3805 1.5485 1.7388 1.8061 1.3832 1.2952 1.2802 1.2852 1.2892 1.2935 1.2945 1.2963 1.2993 1.2960 1.2965 1.3006 1.3015 1.3030 1.3233 1.3317 1.3468 1.3325 1.3475 1.3729 1.3424 1.3860 1.4104 1.4240 5.4211 5.4229 5.4373 5.4573 5.4764 5.4913 5.3908 5.5056 5.4098 5.4116 5.4161 5.4185 5.7400 5.4226 5.4278 5.4398 5.7806 5.8336 5.8893 5.9392 5.9890 6.0239 6.1001 6.1017 6.1409 6.1437 6.1506 6.1517 6.1600 6.1663 6.1670 6.1705 6.1768 6.1774 6.1819 6.1933 6.1956 6.1997 0.0421 0.0091 0.3311 1.1838 0.3446 0.3631 1.1928 0.3817 1.1740 0.3154 0.5093 1.1115 0.0402 0.0287 0.0134 0.0239 0.0452 0.0539 0.0083 0.1210 0.0057 0.1923 0.0357 0.0698 0.0144 0.0351 0.1604 0.3929 0.2175 1.0602 0.1088 1.1021 0.0279 4.5793 4.3404 36.8292 0.2716 11.1298 29.8934 52.8205 36.9859 4.3056 8.0365 5.8522 6.9387 6.2133 2.5436 9.3248 11.6033 11.0976 8.5426 15.5383 14.7269 10.5829 56.2913 9.8311 0.0036 0.0256 0.0095 11.1289 23.6251 26.1706 18.9643 1.3373 92.8836 129.7059 1.2220 39.6962 44.6285 112.9742 200.4990 177.4331 86.3903 26.2131 5.9840 0.7028 4.0424 19.2167 677.4526 54.6980 62.2323 511.2588 5.5533 0.8272 24.2344 0.5834 36.9443 0.3083 1.1309 0.8236 1.6155 0.0467 2.2325 1.0422 46.2849 37.5450 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