Gaussian 09 GINC-KIMIK2024 CBGUSER 000286522 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.30029999999977 0 1 AuxInfo=1/0/N:16,17,18,19,22,23,24,25,13,14,20,21,11,12,15,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:7.3,8.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:51SSOOO1O1O1O1NNCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2;s9s11;s10s12;s3s4;s11;s11;s12;s12;s3s5s13;s4s6s14;s15;s15;s7s9;s8s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s10;s22;s22;s22;s23;s23;s23;s1;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22356.inp" -scrdir="/scratch/" chk=000286522.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286522 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 25 11 48 12 49 15 20 15 21 20 21 24 25 13 24 40 14 25 41 13 16 17 14 18 19 20 26 21 27 22 23 28 29 30 31 32 33 34 35 36 37 38 39 42 43 44 45 46 47 50 51 1.8523 1.3509 1.8451 1.3492 1.4492 1.3743 1.4566 1.3669 1.2032 1.2065 1.2162 1.2141 1.4681 1.4037 1.0167 1.4719 1.409 1.0185 1.5533 1.5176 1.5147 1.5533 1.5181 1.5176 1.5381 1.1405 1.5386 1.1386 1.5098 1.5107 1.108 1.0974 1.0982 1.0988 1.0957 1.1105 1.1074 1.0994 1.0984 1.1076 1.1009 1.0947 1.0985 1.0982 1.1052 1.0988 1.1046 1.0979 1.1007 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 15 15 13 13 24 14 14 25 1 1 1 13 13 16 2 2 2 14 14 18 9 9 9 11 11 20 10 10 10 12 12 21 3 3 3 4 4 22 11 11 11 28 28 29 11 11 11 31 31 32 12 12 12 34 34 35 12 12 12 37 37 38 3 3 5 4 4 6 15 15 15 42 42 43 15 15 15 45 45 46 7 7 9 8 8 10 1 2 3 4 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 48 49 20 21 24 40 40 25 41 41 13 16 17 16 17 17 14 18 19 18 19 19 11 20 26 20 26 26 12 21 27 21 27 27 4 22 23 22 23 23 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 13 13 6 14 14 42 43 44 43 44 44 45 46 47 46 47 47 9 50 50 10 51 51 98.9427 100.3383 125.2758 124.9259 120.7595 116.9996 122.2192 120.441 116.0821 121.2749 102.2841 108.1135 109.5803 113.4649 110.5473 112.3055 106.9886 104.1702 109.098 110.4973 113.165 112.3762 112.512 108.2086 108.5381 110.4594 109.2625 107.7264 112.4545 107.6903 108.7146 110.6425 108.9386 108.2981 107.9982 112.2818 103.5717 103.3573 111.5876 117.8931 111.652 113.0679 112.0507 106.842 106.2239 106.5672 112.914 112.8317 111.4228 107.4379 105.816 105.9169 112.0361 112.9551 112.2641 105.8242 106.3342 106.9449 111.4511 111.3183 113.5952 106.2864 107.0889 106.6855 123.9479 106.415 129.6351 124.2896 107.6973 128.013 111.6562 111.3813 111.22 108.144 106.7229 107.4925 111.5419 111.155 111.413 106.713 108.1265 107.6772 121.0018 125.0187 113.9757 121.2496 125.002 113.7154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 48 49 49 49 20 20 20 15 15 21 21 21 15 15 24 24 24 40 40 40 13 13 40 40 25 25 25 41 41 41 14 14 41 41 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 2 2 2 18 18 18 19 19 19 2 2 2 14 14 14 19 19 19 2 2 2 14 14 14 18 18 18 9 9 11 11 26 26 10 10 12 12 27 27 3 3 3 4 4 4 23 23 23 3 3 3 4 4 4 22 22 22 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 11 11 11 12 12 12 15 15 15 20 20 15 15 15 21 21 13 13 13 13 13 13 24 24 24 24 14 14 14 14 14 14 25 25 25 25 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 13 16 17 14 18 19 4 22 23 5 13 3 22 23 6 14 11 20 26 11 20 26 7 50 7 50 12 21 27 12 21 27 8 51 8 51 9 20 26 9 20 26 9 20 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 21 27 10 21 27 10 21 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 5 3 5 3 5 4 6 4 6 4 6 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -164.3963 75.6042 -47.0928 62.5297 179.5797 -60.2267 -61.8131 51.4925 179.7367 5.5191 -174.9468 -58.2715 -177.4084 54.9258 5.1479 -174.8948 130.8904 -106.7889 9.8505 -47.456 74.8647 -168.4959 3.5251 -177.1541 -178.2164 1.1043 133.5841 -104.2611 12.8676 -63.0635 59.0913 176.22 -4.0456 177.9426 -166.5244 15.4638 -46.2066 -167.2477 74.4178 69.9859 -51.0551 -169.3897 -162.8156 76.1433 -42.1912 -176.267 63.21 -57.2465 71.0254 -49.4975 -169.954 -55.2486 -175.7715 63.772 -50.3404 71.7304 -169.2684 61.652 -176.2772 -57.2759 -170.5121 -48.4413 70.5599 -58.0515 -178.5191 62.5361 -170.8496 68.6828 -50.262 62.1364 -58.3312 -177.276 -175.3145 -55.914 65.1112 -60.7256 58.675 179.7001 66.7242 -173.8753 -52.8501 -173.3214 -54.8459 65.6039 67.7013 -173.8232 -53.3734 -58.3163 60.1592 -179.391 148.1957 -32.3062 -88.2367 91.2614 31.0324 -149.4695 150.8356 -29.2091 -85.8954 94.0599 33.4364 -146.6082 176.3341 55.318 -64.5692 -67.53 171.4539 51.5667 56.0806 -64.9355 175.1773 -68.343 50.6219 170.7207 175.7215 -65.3136 54.7852 56.3449 175.3099 -64.5914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 306 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 51 51 51 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= 22155 NPrTT= 109412 LenC2= 19033 LenP2D= 57478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.79D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00255 0.00289 0.00354 0.00398 0.00488 0.00524 0.00555 0.00566 0.00608 0.00627 0.00692 0.00744 0.00887 0.01146 0.01251 0.01283 0.01564 0.01577 0.02283 0.03465 0.03808 0.04069 0.04086 0.04385 0.04818 0.04866 0.05148 0.05277 0.05469 0.05521 0.05575 0.05639 0.05724 0.05783 0.05790 0.05805 0.05828 0.05856 0.05911 0.05968 0.05980 0.06106 0.06300 0.06443 0.06689 0.06894 0.06982 0.07083 0.07713 0.08044 0.09502 0.10072 0.14772 0.15047 0.15539 0.15561 0.15848 0.15938 0.15971 0.15987 0.15999 0.16000 0.16001 0.16001 0.16002 0.16003 0.16004 0.16005 0.16008 0.16019 0.16023 0.16029 0.16089 0.16136 0.16212 0.16412 0.16569 0.16741 0.16940 0.17217 0.17833 0.18277 0.18899 0.19463 0.20423 0.21404 0.21985 0.22117 0.22437 0.22752 0.23418 0.24640 0.25050 0.25178 0.25404 0.25552 0.25771 0.26351 0.27677 0.27863 0.28631 0.29628 0.29995 0.30368 0.30611 0.30761 0.30962 0.31185 0.31478 0.32077 0.32529 0.32667 0.32842 0.32941 0.33169 0.33204 0.33542 0.33577 0.33599 0.33756 0.33822 0.33834 0.33850 0.33882 0.33904 0.33918 0.33953 0.34060 0.34215 0.34407 0.34969 0.35720 0.37028 0.37902 0.39505 0.43883 0.44648 0.44834 0.45106 0.48740 0.51263 0.60788 0.90379 0.97655 0.99885 1.02764 RFO step: Lambda=-9.75396886D-08. 1 2 3 0.00183942 0.00000126 0.00000000 0.00000066 0.00000010 0.00000010 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 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 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 3.70198 2.61556 3.64366 2.61942 2.81392 2.63415 2.85396 2.61539 2.35567 2.37013 2.39382 2.37916 2.78178 2.59556 1.93734 2.77830 2.62513 1.93531 2.96128 2.91380 2.91077 2.97801 2.91745 2.91484 2.92449 2.09120 2.91932 2.08448 2.88458 2.88771 2.08721 2.08457 2.08797 2.08453 2.08693 2.08943 2.08421 2.08601 2.08706 2.09128 2.08394 2.08879 2.08294 2.08155 2.07860 2.08305 2.08134 2.08304 2.09963 2.10541 1.65164 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1.90789 1.93848 1.96512 1.94477 1.94473 1.90358 1.92017 1.94586 1.89100 1.85643 1.97053 1.87127 1.87466 1.95598 1.88594 1.90307 1.98061 1.92120 1.82280 1.82276 1.90058 2.02094 1.92319 1.96328 1.92024 1.87824 1.88622 1.89050 1.93846 1.92055 1.94021 1.88639 1.88805 1.88852 1.93793 1.93939 1.91373 1.89152 1.89001 1.88990 1.93264 1.91108 1.95978 1.89075 1.89145 1.87606 2.18822 1.89941 2.19375 2.18996 1.93177 2.16146 1.90881 1.91026 1.93301 1.91534 1.90706 1.88925 1.90953 1.92810 1.91263 1.89845 1.90142 1.91344 2.15248 2.15018 1.98051 2.18386 2.14869 1.95055 2.95648 0.84760 -1.27951 0.99785 3.05913 -1.14087 -0.95297 1.08253 -3.02037 0.28552 -2.91778 -0.82274 -2.91517 1.19923 0.13157 -3.00860 -3.02311 -0.86755 1.16242 0.26734 2.42289 -1.83032 0.06794 -3.08154 3.05536 -0.09412 2.19723 -1.92327 0.11995 -1.24826 0.91442 2.95764 -0.10970 3.04551 -2.94273 0.21248 -0.98729 -3.11860 1.12748 1.06412 -1.06720 -3.10430 -3.01227 1.13960 -0.89751 3.10524 1.00946 -1.09987 1.10554 -0.99024 -3.09957 -1.08694 3.10046 0.99113 -0.98885 1.09925 -3.09206 0.98135 3.06944 -1.12186 -3.08048 -0.99239 1.09949 -1.09507 3.07282 0.97566 -3.08045 1.08743 -1.00972 1.00790 -1.10740 3.07864 3.07620 -1.10028 0.98835 -1.18803 0.91867 3.00730 1.01809 3.12479 -1.06976 -3.11890 -1.03514 1.04739 1.07902 -3.12040 -1.03787 -1.11240 0.97137 3.05389 2.36287 -0.84068 -1.76543 1.31421 0.29259 -2.91096 2.54259 -0.59762 -1.56905 1.57393 0.51811 -2.62210 3.05970 0.96088 -1.12074 -1.09158 3.09279 1.01117 0.99796 -1.10086 3.10071 -1.10549 0.98400 3.09403 3.05655 -1.13715 0.97288 1.00995 3.09943 -1.07372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000013 0.008511 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.240304e-07 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 25 11 48 12 49 15 20 15 21 20 21 24 25 13 24 40 14 25 41 13 16 17 14 18 19 20 26 21 27 22 23 28 29 30 31 32 33 34 35 36 37 38 39 42 43 44 45 46 47 50 51 1.959 1.3841 1.9281 1.3861 1.4891 1.3939 1.5103 1.384 1.2466 1.2542 1.2668 1.259 1.4721 1.3735 1.0252 1.4702 1.3892 1.0241 1.567 1.5419 1.5403 1.5759 1.5438 1.5425 1.5476 1.1066 1.5448 1.1031 1.5265 1.5281 1.1045 1.1031 1.1049 1.1031 1.1044 1.1057 1.1029 1.1039 1.1044 1.1067 1.1028 1.1053 1.1022 1.1015 1.0999 1.1023 1.1014 1.1023 1.1111 1.1141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 15 15 13 13 24 14 14 25 1 1 1 13 13 16 2 2 2 14 14 18 9 9 9 11 11 20 10 10 10 12 12 21 3 3 3 4 4 22 11 11 11 28 28 29 11 11 11 31 31 32 12 12 12 34 34 35 12 12 12 37 37 38 3 3 5 4 4 6 15 15 15 42 42 43 15 15 15 45 45 46 7 7 9 8 8 10 1 2 3 4 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 48 49 20 21 24 40 40 25 41 41 13 16 17 16 17 17 14 18 19 18 19 19 11 20 26 20 26 26 12 21 27 21 27 27 4 22 23 22 23 23 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 13 13 6 14 14 42 43 44 43 44 44 45 46 47 46 47 47 9 50 50 10 51 51 94.6318 95.934 122.1974 122.9473 120.9037 117.4757 121.051 122.3731 116.866 118.4856 103.6026 108.6058 108.5373 113.3988 110.3513 111.9023 107.5603 104.4722 109.3111 111.0683 112.5941 111.4268 111.4292 109.0713 110.015 111.4926 108.3372 106.3654 112.9045 107.2106 107.4108 112.0704 108.0544 109.0417 113.484 110.0792 104.4354 104.4324 108.8982 115.7891 110.1918 112.4902 110.0234 107.6103 108.0688 108.3204 111.0648 110.0365 111.1673 108.0819 108.1783 108.2053 111.0409 111.1181 109.6482 108.3738 108.2869 108.2836 110.7327 109.4958 112.2881 108.3324 108.3714 107.4899 125.3744 108.8268 125.6959 125.4723 110.685 123.8426 109.3684 109.4517 110.7565 109.7386 109.2664 108.2415 109.4086 110.4759 109.5867 108.7702 108.9411 109.6315 123.333 123.1899 113.4756 125.1235 123.1129 111.7588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 48 49 49 49 20 20 20 15 15 21 21 21 15 15 24 24 24 40 40 40 13 13 40 40 25 25 25 41 41 41 14 14 41 41 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 2 2 2 18 18 18 19 19 19 2 2 2 14 14 14 19 19 19 2 2 2 14 14 14 18 18 18 9 9 11 11 26 26 10 10 12 12 27 27 3 3 3 4 4 4 23 23 23 3 3 3 4 4 4 22 22 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 11 11 11 12 12 12 15 15 15 20 20 15 15 15 21 21 13 13 13 13 13 13 24 24 24 24 14 14 14 14 14 14 25 25 25 25 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 13 16 17 14 18 19 4 22 23 5 13 3 22 23 6 14 11 20 26 11 20 26 7 50 7 50 12 21 27 12 21 27 8 51 8 51 9 20 26 9 20 26 9 20 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 21 27 10 21 27 10 21 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 5 3 5 3 5 4 6 4 6 4 6 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 169.4297 48.5937 -73.278 57.2269 175.3316 -65.3135 -54.5667 62.0583 -173.0232 16.3591 -167.1646 -47.1317 -167.0218 68.719 7.5372 -172.3676 -173.2288 -49.715 66.5947 15.3369 138.8507 -104.8397 3.8904 -176.5478 175.0174 -5.4208 125.8667 -110.2225 6.848 -71.5443 52.3665 169.4369 -6.2884 174.4934 -168.6087 12.1731 -56.6537 -178.7799 64.5069 60.8873 -61.239 -177.9522 -172.6701 65.2036 -51.5095 177.9509 57.875 -62.9871 63.3645 -56.7114 -177.5735 -62.2541 177.67 56.8079 -56.6524 62.9841 -177.1596 56.2369 175.8734 -64.2704 -176.4875 -56.851 63.0053 -62.7189 176.0884 55.926 -176.473 62.3342 -57.8281 57.7709 -63.4219 176.4158 176.26 -63.0345 56.6351 -68.0598 52.6457 172.3152 58.3438 179.0494 -61.2811 -178.6842 -59.2928 60.0264 61.8376 -178.771 -59.4518 -63.7242 55.6672 174.9864 135.3887 -48.1491 -101.1352 75.327 16.7712 -166.7666 145.718 -34.1887 -89.8624 90.2309 29.7232 -150.1835 175.3609 55.1084 -64.1575 -62.4863 177.2612 57.9953 57.2355 -63.017 177.7171 -63.303 56.4148 177.3134 175.1599 -65.1223 55.7763 57.9022 177.62 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.30029999999977 AuxInfo=1/0/N:16,17,18,19,22,23,24,25,13,14,20,21,11,12,15,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:7.3,8.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:51SSOOO1O1O1O1NNCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2;s9s11;s10s12;s3s4;s11;s11;s12;s12;s3s5s13;s4s6s14;s15;s15;s7s9;s8s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s10;s22;s22;s22;s23;s23;s23;s1;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3213769 0.1124237 0.1030314 -18.78807 -18.75354 -18.74729 -14.03886 -14.03467 -10.05191 -10.05168 -10.05002 -10.00939 -10.00402 -9.97183 -9.96996 -9.96422 -9.96233 -9.90602 -9.90523 -9.90427 -9.90339 -9.88878 -9.88685 -7.67988 -7.67665 -5.70334 -5.69991 -5.69775 -5.69463 -5.68820 -5.68505 -1.07159 -1.04616 -0.99267 -0.98696 -0.98092 -0.96415 -0.86483 -0.86332 -0.78216 -0.77788 -0.76204 -0.68795 -0.68040 -0.66498 -0.65932 -0.65350 -0.64140 -0.63895 -0.61603 -0.60200 -0.55545 -0.55256 -0.53537 -0.52895 -0.51414 -0.51242 -0.47406 -0.46077 -0.45849 -0.45584 -0.44987 -0.44484 -0.44050 -0.43142 -0.42612 -0.41708 -0.41270 -0.40269 -0.39670 -0.39332 -0.38949 -0.37924 -0.37705 -0.37135 -0.36858 -0.36699 -0.36535 -0.36310 -0.35318 -0.35163 -0.34797 -0.34530 -0.34264 -0.34040 -0.33008 -0.32860 -0.32273 -0.31989 -0.31965 -0.30574 -0.29688 -0.28768 -0.28423 -0.27316 -0.25691 -0.25141 -0.23625 -0.23009 -0.22346 -0.21911 -0.20539 -0.20230 -0.07019 -0.06943 -0.03782 -0.03120 0.00792 0.01471 0.02643 0.03295 0.04674 0.05326 0.05524 0.06266 0.07010 0.08043 0.08681 0.08895 0.09554 0.10222 0.10745 0.10992 0.11053 0.11251 0.12214 0.12743 0.13606 0.14057 0.14499 0.14796 0.15173 0.15545 0.15867 0.15960 0.16515 0.17012 0.17235 0.17423 0.17698 0.18317 0.18858 0.19037 0.19325 0.20119 0.20521 0.20660 0.21509 0.22239 0.22842 0.22940 0.23565 0.24202 0.24348 0.25012 0.25207 0.26351 0.27542 0.27958 0.28704 0.29253 0.29550 0.31029 0.31843 0.31905 0.32370 0.33004 0.33624 0.33684 0.34383 0.34592 0.35010 0.35646 0.35658 0.36780 0.37548 0.37790 0.38439 0.39367 0.39596 0.40203 0.41406 0.41745 0.42244 0.45406 0.45791 0.47011 0.47733 0.47871 0.48490 0.49196 0.50028 0.50116 0.51452 0.51706 0.52791 0.53014 0.53377 0.55175 0.55284 0.56321 0.57076 0.58009 0.59266 0.59952 0.60466 0.60576 0.61352 0.62218 0.63201 0.64223 0.66121 0.68745 0.70436 0.71446 0.72569 0.74018 0.75335 0.76864 0.77144 0.77362 0.78759 0.79703 0.80027 0.81752 0.82502 0.82904 0.83445 0.84798 0.86282 0.86549 0.86879 0.88564 0.89234 0.89354 0.92112 0.93092 0.93573 0.94855 0.96142 0.97152 0.97381 0.99301 1.00546 1.01234 1.04110 1.05452 1.06013 1.06972 1.08303 1.09114 1.09426 1.10344 1.11360 1.11959 1.12908 1.14082 1.15374 1.15909 1.16782 1.17352 1.18557 1.19568 1.23468 1.24971 1.26457 1.30031 1.30629 1.32886 1.33594 1.37989 1.38642 1.43284 1.44881 1.46527 1.48151 1.59307 1.64439 1.66554 1.75256 1.75969 1.78416 1.91010 5.13940 5.14350 5.17591 5.18088 5.21937 5.24384 7.40699 7.44046 22.38137 22.39318 22.42048 22.42481 22.44458 22.52696 22.54440 22.60510 22.63286 22.64392 22.64840 22.65511 22.67214 22.67283 22.67662 31.45805 31.46453 41.50314 41.51013 41.53750 41.54385 41.56736 41.59173 191.64647 191.68450 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 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0.02206 0.02569 0.00594 -0.01349 -0.00004 0.00192 -0.00463 0.01032 -0.03975 -0.01854 0.00166 -0.00536 -0.03768 -0.03539 -0.02724 0.00577 0.01110 -0.02019 0.02356 -0.02027 -0.02923 -0.01139 0.01362 0.03658 -0.00941 -0.06000 0.02310 -0.03506 0.00443 0.13344 0.01054 0.09027 0.02728 -0.06401 -0.02485 -0.05057 -0.04942 0.05776 -0.10037 -0.08350 0.05098 0.04064 -0.04791 -0.00218 -0.05713 -0.01386 0.00629 -0.00546 -0.03053 0.04304 0.00212 0.03133 0.00128 -0.00378 -0.02910 0.02128 -0.01629 -0.02070 0.00120 -0.00856 0.03889 0.01530 -0.02852 -0.02025 0.01193 -0.00488 -0.00462 0.00501 0.00433 -0.03158 -0.01298 0.00093 -0.00238 -0.01245 0.06919 -0.01010 0.05259 0.01797 0.04220 0.04282 0.00956 -0.00040 0.08730 -0.02602 -0.01105 -0.12238 0.05648 0.11790 -0.00509 0.06028 -0.19712 0.05912 0.04901 0.03103 0.05038 -0.03804 0.20777 0.20833 0.18600 0.11489 0.07700 0.10908 -0.02685 -0.09092 0.02388 0.18274 0.13565 -0.21548 -0.02099 0.00712 -0.01285 0.63416 -1.02056 0.12998 0.17965 0.32447 0.05109 0.12991 0.27705 -0.20894 -0.15327 -0.01464 -0.04921 0.08843 0.02585 -0.00738 -0.03113 -0.01436 -0.02291 -0.03772 0.06501 0.03639 -0.04822 -0.06307 -0.04367 -0.07074 -0.06742 0.12389 0.19860 -0.23904 0.03916 -0.00963 0.02272 0.00307 -0.00794 0.00397 -0.00131 0.00056 0.00803 0.00058 0.00285 0.01035 0.02424 -0.01958 0.00865 -0.01138 -0.00370 0.00030 0.00062 -0.00045 0.00047 -0.00175 0.00089 -0.00106 -0.00142 0.00029 0.00214 0.00479 -0.00180 0.01898 -0.00542 -0.00183 -0.00123 0.00079 -0.00037 0.00050 0.00185 0.00001 0.00005 0.00015 0.00002 -0.00002 0.00004 0.00090 -0.00001 0.00009 0.00000 0.00017 0.00066 0.00035 0.00157 0.00003 0.00003 0.00066 0.00009 0.00019 0.00020 0.00011 -0.00004 0.00053 0.00006 0.00048 0.00007 0.00084 0.00004 0.00053 0.00003 -0.00004 0.00002 -0.00037 -0.00290 0.00139 -0.00005 -0.00720 -0.00019 -0.00359 0.00260 -0.00088 -0.00514 -0.00397 -0.00018 0.00436 -0.00500 -0.00237 -0.00396 -0.00627 0.00247 -0.00243 -0.00684 -0.00690 0.02976 -0.00856 0.00372 0.02654 0.02349 0.02858 0.01496 0.05544 -0.04203 0.02307 0.03475 0.01359 0.00279 -0.03375 -0.01558 0.00890 0.01905 0.00021 -0.03250 0.03191 0.01297 0.03914 -0.01320 0.04318 -0.02683 -0.06958 0.03653 -0.03183 0.00443 -0.04039 -0.03063 -0.00334 0.00114 0.00017 -0.02076 -0.02039 0.01403 -0.00297 0.01555 -0.00615 -0.00918 -0.00857 0.02124 0.00884 -0.00984 0.01537 0.07302 -0.01512 -0.26415 -0.00454 0.01642 0.01468 0.04136 0.04529 0.04065 0.00133 0.00497 0.08458 0.09253 0.08721 -0.04286 0.03777 -0.07617 -0.00703 0.07868 0.28991 -0.41030 0.17463 0.28415 0.18381 0.06463 -0.16849 -0.20638 -0.10340 0.39500 -0.12023 -0.31839 -0.25632 -0.33351 0.50046 0.23582 -0.21812 0.00794 -0.15691 0.25865 -0.14210 -0.15564 0.03422 0.07625 0.33200 0.07992 -0.04696 -0.04672 0.03372 -0.02284 0.17316 -0.40146 -0.37212 -0.08385 -0.07722 -0.19790 -0.13079 0.00285 0.07280 -0.10072 0.18260 0.38752 -0.71772 0.00475 -0.13522 0.87758 -0.14277 0.31132 -0.88569 0.24883 -0.05710 -0.33622 1.56181 0.10043 1.03171 0.25226 -0.40457 -0.58496 -0.33812 -0.73741 0.61790 -0.94906 -0.78496 0.50372 0.20081 -0.20184 -0.04470 -0.54083 -0.15265 0.08483 -0.12955 -0.25201 0.22227 -0.04469 0.20092 -0.17266 -0.08412 -0.16831 0.09030 0.21998 -0.30546 0.11894 0.03634 0.15948 0.26313 -0.42580 -0.32629 -0.50656 0.18017 0.27352 0.14444 0.30088 -0.03085 -0.10356 0.11641 -0.39704 0.00647 0.38709 -0.12158 0.60060 -0.31983 -0.03347 -0.74494 -0.15222 -1.04521 0.63253 0.68268 0.11258 0.18003 0.88596 -0.52103 0.13597 -0.26575 0.66706 -0.16105 -0.17638 0.08638 -0.27193 -0.00306 -0.56562 -0.92239 -0.75742 -0.59873 -0.28516 -0.39641 -0.03680 0.16263 0.25324 -0.24447 -0.39117 0.77046 -0.15347 -0.26337 0.32926 -1.54677 2.28873 -0.23498 -0.32489 -0.76916 -0.14304 -0.08381 -0.50879 0.48218 0.28087 -0.10662 0.07211 -0.06738 -0.21566 0.00521 0.13992 -0.02904 0.10856 0.21670 -0.05761 -0.08075 0.30316 0.17378 0.07135 0.27634 0.25906 -0.49630 -0.86128 1.04034 -0.19013 0.03043 -0.08814 0.03433 0.04112 -0.02207 -0.00218 -0.01050 -0.06973 -0.00345 -0.01560 -0.05789 -0.08452 0.05614 -0.00837 0.01043 0.00497 0.00562 0.00002 0.00079 0.00216 0.00134 -0.00240 -0.01153 -0.00295 -0.00262 -0.01480 -0.00652 0.00291 -0.09885 0.02779 0.00956 0.00570 -0.00041 -0.00409 -0.00291 -0.01145 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 0.2742 2.9428 -1.8234 3.4727 -200.5695 -156.1413 -162.1880 -1.5662 -19.1866 -7.1729 -27.6033 16.8250 10.7783 -1.5662 -19.1866 -7.1729 2.2813 -158.3413 -29.2022 -2.5315 76.2693 -27.1856 -21.5615 -45.8474 -21.8815 -27.7886 -10905.5092 -2789.2247 -1740.4087 4.4406 -964.1181 -100.4620 -48.9201 -412.9356 -40.9016 -2279.6771 -1794.2547 -729.0587 -79.6661 -139.2493 -96.8302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.30029999999977 AuxInfo=1/0/N:16,17,18,19,22,23,24,25,13,14,20,21,11,12,15,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:7.3,8.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:51SSOOO1O1O1O1NNCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2;s9s11;s10s12;s3s4;s11;s11;s12;s12;s3s5s13;s4s6s14;s15;s15;s7s9;s8s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s10;s22;s22;s22;s23;s23;s23;s1;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002733 0.1063472 0.0996962 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= 297 297 297 298 298 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 109412 LenC2= 18870 LenP2D= 56596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.18D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 294 294 295 295 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1941.90957735130 -1941.71307091620 0.196506435102 -1942.33120958894 -0.618138672740 -1942.43360252014 -0.102392931194 -1942.55139109462 -0.117788574484 -1942.55712888498 -0.005737790357 -1942.55757633084 -0.000447445866 -1942.55783270931 -0.000256378471 -1942.55783894501 -0.000006235697 -1942.55803096894 -0.000192023932 -1942.55803360966 -0.000002640717 -1942.55803193190 0.000001677758 -1942.55803423539 -0.000002303489 -1942.55803432513 -0.000000089737 -1942.55803432624 -0.000000001112 -1942.55803432633 -0.000000000094 -1942.55803432633 0.000000000001 -1942.55803433 17 1.936640270557e+03 -1.032345392834e+04 3.568903130115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 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. 1.07864637e-01 1.15776929e+00 -7.17388813e-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 16 16 8 8 8 8 8 8 7 7 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 -0.038921603 0.003268631 0.003446728 0.018671734 0.008309389 0.031957163 -0.015104429 -0.008570072 -0.021079187 0.015121308 -0.007602392 0.021914720 0.015012554 0.025028873 0.062716036 -0.018997156 0.019084431 -0.062738602 -0.016882588 -0.057946658 -0.028727360 0.024245256 -0.054182214 0.033153403 -0.006268143 -0.002495952 -0.001142540 0.005144262 -0.004059175 -0.000081869 0.002260546 -0.001068284 -0.003303006 0.001747553 -0.002999593 -0.003470865 -0.007592379 -0.014317138 0.004124142 0.007534267 -0.013698603 -0.003289022 0.001343201 -0.000954033 0.000058146 0.014291840 0.004364315 0.008594714 0.018167830 -0.014587214 -0.007837935 -0.017648479 -0.008065771 0.010450110 -0.015068421 0.005764350 -0.004693477 -0.022470138 -0.017711853 -0.052774325 0.027340837 -0.011570452 0.048109803 -0.004699078 -0.007109882 0.015847352 0.004154419 -0.008790229 -0.014000532 0.027539706 0.049823417 0.019338811 -0.032066603 0.049644282 -0.019519246 0.005394201 0.017285499 0.013621034 -0.007484064 0.015546045 -0.013609432 -0.007692703 -0.000979493 -0.000733870 -0.003353916 0.000920351 0.003973904 -0.001072927 0.001885190 -0.004468845 -0.005557533 -0.000855244 0.000045837 -0.000443974 0.007664792 -0.002169111 -0.002997080 0.003904528 -0.000271405 0.003408481 0.003393768 -0.000249357 0.005067644 -0.001769211 -0.000174659 0.001379581 0.005739732 0.000435615 0.007583265 -0.000245649 0.000171077 0.001363188 0.000107118 0.003110598 0.005192074 0.001453385 -0.005584416 -0.003227968 0.002764525 0.004796395 0.002102790 0.001771106 -0.005473438 0.002978616 -0.001813525 -0.003644312 -0.002734755 -0.002477806 -0.002838360 0.000459653 -0.000155435 -0.004272040 -0.002867925 -0.001331407 0.003529182 -0.000339031 0.000743349 0.003795140 0.002895467 -0.002089280 0.003109010 0.009494345 0.007906147 -0.012254984 0.004937348 0.002877540 -0.015865578 -0.003323510 0.004745295 0.004814558 0.001982438 0.003450506 -0.006845706 0.062738602 0.016690829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1942.60302478265 -1942.60307168469 -0.000046902038 -1942.60306961686 0.000002067825 -1942.60393156090 -0.000861944037 -1942.60393508853 -0.000003527637 -1942.60393301219 0.000002076341 -1942.60393560841 -0.000002596216 -1942.60393570365 -0.000000095244 -1942.60393570577 -0.000000002115 -1942.60393570649 -0.000000000719 -1942.60393570679 -0.000000000296 -1942.60393570669 0.000000000095 -1942.60393571 12 1.935074175521e+03 -1.020844307703e+04 3.512662642002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-10.009356 -10.005427 -9.981844 -9.980794 -9.968970 -9.963294 -9.908868 -9.907745 -9.899442 -9.898924 -9.897487 -9.885044 -7.697223 -7.673431 -5.720433 -5.715800 -5.706019 -5.696578 -5.692254 -5.681985 -1.041655 -1.016665 -0.965199 -0.960141 -0.955391 -0.945660 -0.870213 -0.863785 -0.775391 -0.762918 -0.748772 -0.688113 -0.677159 -0.660123 -0.652236 -0.643341 -0.641015 -0.629079 -0.606134 -0.594798 -0.558150 -0.551332 -0.542425 -0.520771 -0.503756 -0.490435 -0.476804 -0.455083 -0.447412 -0.443736 -0.442568 -0.436939 -0.428753 -0.427050 -0.420210 -0.412520 -0.407803 -0.395459 -0.388920 -0.380791 -0.374534 -0.373930 -0.369325 -0.367008 -0.365290 -0.364585 -0.358145 -0.355083 -0.354083 -0.351667 -0.349313 -0.342757 -0.338053 -0.336000 -0.327186 -0.324374 -0.322014 -0.313054 -0.311272 -0.305698 -0.291910 -0.285844 -0.281722 -0.277224 -0.250732 -0.245862 -0.235339 -0.233503 -0.224503 -0.219551 -0.213384 -0.198630 -0.079076 -0.072164 -0.043616 -0.038156 -0.030837 -0.001768 0.002912 0.026567 0.036207 0.044115 0.048510 0.061393 0.068312 0.081303 0.090578 0.097231 0.101022 0.106122 0.106961 0.111451 0.115388 0.117816 0.118723 0.125832 0.131514 0.136475 0.139099 0.143183 0.148759 0.153217 0.153686 0.157814 0.162920 0.165587 0.168466 0.174447 0.178895 0.180835 0.184852 0.189512 0.193527 0.197706 0.198518 0.199842 0.209050 0.213609 0.215269 0.220572 0.226858 0.234124 0.234956 0.250730 0.257436 0.261360 0.268713 0.277244 0.278037 0.284044 0.290747 0.294269 0.301641 0.304573 0.312133 0.322430 0.324238 0.329191 0.335747 0.343156 0.347207 0.348747 0.351366 0.360687 0.366734 0.369410 0.378955 0.385803 0.389349 0.390342 0.396569 0.399030 0.403796 0.413284 0.445756 0.455357 0.458956 0.466131 0.472318 0.477389 0.480249 0.485022 0.488043 0.495979 0.502086 0.506380 0.517241 0.521736 0.537650 0.548153 0.557711 0.566200 0.573098 0.591585 0.596764 0.601636 0.618669 0.625930 0.629236 0.633191 0.651032 0.673531 0.707660 0.709808 0.726717 0.730646 0.746860 0.752934 0.769338 0.773372 0.779961 0.797502 0.806564 0.820824 0.824621 0.829790 0.836223 0.844608 0.856565 0.867481 0.878259 0.895746 0.906717 0.908704 0.916532 0.935662 0.941079 0.944056 0.966020 0.971628 0.979369 0.992377 1.005623 1.012953 1.028217 1.033541 1.042408 1.065111 1.070489 1.085084 1.090102 1.098926 1.109832 1.115536 1.117093 1.123542 1.133290 1.141679 1.151474 1.161623 1.166483 1.173552 1.206493 1.243021 1.250203 1.263254 1.275388 1.298039 1.313639 1.336501 1.364490 1.373138 1.406578 1.415914 1.463770 1.471221 1.628621 1.653275 1.724293 1.760888 1.851691 1.915543 5.128384 5.141176 5.150674 5.175012 5.188438 5.200842 7.374361 7.420413 22.369221 22.379999 22.414964 22.432213 22.452431 22.518548 22.536266 22.600265 22.617249 22.624122 22.640982 22.643883 22.647411 22.649779 22.663986 31.450353 31.455396 41.497598 41.507334 41.521835 41.547846 41.588462 41.600310 191.605083 191.653918 121.096087 121.096024 29.114026 29.113901 29.116180 29.115570 29.117910 29.118180 22.045095 22.045788 15.956116 15.956341 15.963275 15.957485 15.958264 15.961364 15.957367 15.957116 15.961449 15.955863 15.954490 15.955428 15.955984 15.954330 15.955559 18.391041 18.391052 17.451190 17.458675 17.472373 17.451487 17.458123 17.472771 2.403107 2.560437 2.576808 2.614532 2.544318 2.862555 2.092343 2.085141 1.587769 1.578676 1.663327 1.781130 1.712573 1.925786 1.395758 1.940630 1.362442 1.367494 1.754702 1.869703 1.763476 1.722086 1.376325 1.327674 1.615149 1.506652 1.391873 1.599900 1.545786 1.591501 1.476740 1.619290 1.509580 1.691504 1.327531 1.222154 1.819346 1.473409 1.373310 1.340299 1.362311 1.523036 1.397307 1.469878 1.546932 1.852680 1.499539 1.636019 1.423754 1.536181 1.414533 1.382440 1.483817 1.484500 1.405191 1.368160 1.410689 1.553338 1.444395 1.836698 1.890937 2.199198 2.197674 2.086343 2.315530 2.326016 2.144605 2.110655 2.053163 2.147429 2.293815 1.881607 2.251084 2.309282 2.081707 2.131268 1.805914 1.877278 1.850111 1.742460 2.781539 2.199335 1.593950 1.401486 1.438362 1.286693 1.481127 1.558549 1.214968 1.219556 1.271233 1.267628 1.464263 1.457702 1.320845 1.420476 1.531254 1.471477 1.522915 1.390134 1.515938 1.446124 1.452458 1.527242 1.493881 1.272165 1.301287 1.338693 1.250771 1.465977 1.434570 1.329533 1.310718 1.334724 1.464836 1.231349 1.444543 1.538589 1.534910 1.572756 1.449785 1.719230 1.699914 1.839361 1.533654 1.749769 1.564398 1.802717 1.742972 1.796769 1.930009 1.512635 1.735114 1.526865 1.738656 1.826763 1.329630 1.902721 1.778839 1.674941 2.105135 1.820753 1.884170 2.061556 2.013009 1.692842 2.207997 2.268172 2.286751 2.074027 2.321893 2.333526 2.402183 2.369194 2.275548 2.478645 2.337027 2.450129 2.515410 2.285772 2.534029 2.595812 2.434643 2.886232 2.860380 2.761290 2.181677 2.715411 2.314105 2.052226 2.121813 2.235334 2.209255 2.323269 2.509642 2.584879 2.330976 2.316700 2.251237 2.422947 2.420665 2.340748 2.777812 2.523699 2.383156 2.658446 2.669337 2.521071 2.758881 2.638637 2.622126 2.636673 2.639095 2.827070 2.667305 2.879129 2.793111 2.818519 2.670356 2.839875 2.791355 2.837224 2.820459 2.745892 2.944748 2.856471 2.776581 2.974994 2.835219 2.964262 2.934811 2.897914 2.876441 2.983643 2.944717 2.878355 2.902400 2.757724 2.833540 2.879029 2.750685 2.761342 2.709942 2.707333 2.799464 2.763764 2.756436 2.828215 2.758385 2.757453 2.776082 2.860608 2.748015 2.968664 2.815174 2.921339 3.041732 3.052998 3.225376 3.095163 3.166148 3.254983 3.292916 3.273458 3.306073 3.508235 4.949999 4.934069 5.244042 5.222313 5.388725 5.531412 13.842966 13.842166 13.890448 13.900839 13.883476 13.880805 29.687967 29.697601 57.404195 57.402106 57.400901 57.403505 57.409930 57.407706 57.407631 57.376699 57.396742 57.390937 57.383502 57.394876 57.381654 57.398337 57.389876 80.074946 80.075032 105.849133 105.849411 105.845118 105.841880 105.840889 105.839270 495.152265 495.179969 1.935074175521D+03 PT25896.200S 2018-04-24T20:08:17.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74102 1.22740 0.97694 1.00905 1.06845 0.88038 1.79556 1.80300 1.79911 0.21208 0.21055 0.21090 0.65610 0.75681 0.71114 0.52049 0.74156 0.63580 0.74101 1.22740 0.97695 1.00888 1.06575 0.88333 1.79401 1.80777 1.79611 0.21214 0.20998 0.21115 0.63915 0.81511 0.67567 0.44919 0.86778 0.55692 1.13229 0.85929 0.94117 0.90292 1.12519 1.11516 1.22286 0.29380 0.28999 0.37965 1.13229 0.85928 0.94133 0.90362 1.13246 1.11413 1.21652 0.30262 0.29292 0.36307 1.13243 0.85917 0.97170 0.84256 1.18968 1.15194 1.07684 0.36393 0.38545 0.21428 1.13243 0.85919 0.97046 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74104 1.22737 0.97738 1.00907 1.06713 0.89957 1.79484 1.79545 1.80573 0.21246 0.21126 0.21055 0.64244 0.66524 0.78443 0.55722 0.57435 0.86142 0.74104 1.22736 0.97757 1.00872 1.06930 0.89566 1.79097 1.81030 1.79467 0.21285 0.20976 0.21147 0.59583 0.84434 0.65428 0.41825 0.96471 0.56082 1.13238 0.85923 0.94621 0.92286 1.12397 1.10014 1.20044 0.31709 0.26774 0.39481 1.13240 0.85920 0.94881 0.92086 1.10300 1.11360 1.20086 0.30365 0.29661 0.37871 1.13251 0.85911 0.97353 0.86408 1.19600 1.14422 1.04408 0.36449 0.37133 0.26501 1.13251 0.85914 0.97153 0.86585 1.20191 1.13485 1.04620 0.38001 0.39921 0.25510 1.13253 0.85921 0.97252 0.87410 1.11498 1.05181 1.20660 0.34491 0.27696 0.43259 1.13255 0.85919 0.97686 0.85987 1.18469 1.02970 1.15459 0.40411 0.29182 0.35272 1.15919 0.83113 0.82844 0.70881 1.04241 1.04335 1.02340 0.30139 0.21828 0.20071 1.15921 0.83114 0.82827 0.70076 1.01248 1.07991 1.00880 0.18521 0.31989 0.22065 1.17457 0.81392 0.71339 0.70373 0.76870 0.85721 0.86311 0.12763 0.08706 0.14827 1.17456 0.81396 0.71528 0.68142 0.78761 0.84764 0.85876 0.13705 0.06969 0.09430 1.17434 0.81399 0.72781 0.61786 0.81961 0.93294 0.84952 0.04682 0.06601 0.02109 1.17434 0.81397 0.72584 0.64669 0.83261 0.92860 0.84080 0.07945 0.11965 0.01425 1.17478 0.81376 0.77950 0.42310 0.66887 0.77561 0.94207 0.03889 0.00758 0.00999 1.17424 0.81425 0.72295 0.68696 0.92854 0.86897 0.91267 0.22561 0.15335 0.16402 1.17423 0.81422 0.72127 0.70733 0.91203 0.92748 0.87525 0.17262 0.19192 0.16381 1.17421 0.81425 0.71995 0.71669 0.91999 0.92915 0.87007 0.18497 0.19397 0.15683 1.17425 0.81425 0.72315 0.69239 0.91077 0.88375 0.91289 0.19428 0.17289 0.20407 1.17465 0.81381 0.80566 0.27885 0.85358 0.77259 0.80039 0.06145 0.08263 0.08581 1.17466 0.81381 0.80690 0.28135 0.85801 0.76316 0.80719 0.05078 0.09475 0.08748 1.17417 0.81426 0.72635 0.70681 0.94091 0.92873 0.87115 0.17888 0.21159 0.14684 1.17418 0.81426 0.72630 0.70535 0.93792 0.90631 0.89290 0.20664 0.18237 0.16777 1.17454 0.81427 0.80042 0.36029 0.85538 0.81584 0.84066 0.13037 0.10215 0.14241 1.17457 0.81431 0.79863 0.36462 0.82062 0.79409 0.88755 0.13398 0.12145 0.14415 0.50779 0.18479 0.50056 0.16906 0.50729 0.24015 0.50927 0.26026 0.50932 0.27668 0.50835 0.25593 0.50948 0.27951 0.50438 0.21310 0.50531 0.20975 0.50852 0.25751 0.50825 0.26656 0.50961 0.25953 0.50770 0.24667 0.51112 0.27998 0.48407 0.19469 0.48964 0.18457 0.50714 0.26633 0.50447 0.25256 0.50501 0.22102 0.50659 0.25413 0.50627 0.23122 0.50635 0.26117 0.49299 0.39472 0.49122 0.40790 0.51060 0.30412 0.51083 0.31788 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 S S O O O O O O N N 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 -0.036956 0.012091 -0.264877 -0.257697 -0.214361 -0.246313 -0.266213 -0.246096 -0.357127 -0.346324 -0.257589 -0.180267 -0.069993 -0.176204 0.365854 -0.651567 -0.660162 -0.680084 -0.682693 0.270585 0.261916 -0.699679 -0.714011 -0.036347 -0.053985 0.307420 0.330380 0.252564 0.230466 0.214001 0.235725 0.211010 0.282525 0.284941 0.233978 0.225194 0.230859 0.245627 0.208907 0.321242 0.325793 0.226526 0.242966 0.273967 0.239272 0.262506 0.232487 0.112299 0.100881 0.185274 0.171289 0.00000 -1.59131211e+00 1.32807994e+00 -1.40750141e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0447 3.3756 -3.5775 6.3681 -184.7030 -155.4682 -167.7940 -0.6432 -13.3306 -4.2978 -15.3813 13.8535 1.5278 -0.6432 -13.3306 -4.2978 -228.1454 -125.3780 -29.0495 -38.2858 73.8758 -46.5846 -8.8029 -31.4547 -35.3109 -28.6448 -10971.4954 -2729.0592 -2156.4376 298.4611 -1147.2708 -99.6048 29.6252 -675.4693 59.5802 -2258.8814 -2059.0417 -807.0760 -48.8520 -139.3382 -90.3185 0 -1942.6039357 5.943E-9 1.547E-5 -11.4356041,10.2997352,1.135869,-0.4782104,-9.9109514,-3.1952765 C01 [X(C15H26N2O6S2)] -1.5913121 1.3280799 -1.4075014 @ -0.000011916 -0.000037243 0.000041341 0.000010495 0.000005747 0.000013567 0.000003286 -0.000023228 0.000022586 0.000028198 0.000018649 0.000000812 0.000014461 0.000021785 0.000029666 -0.000005369 0.000006902 0.000006052 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0.000002641 -0.000003520 -0.000009753 0.000007109 -0.000020209 0.000001077 0.000009084 0.000002491 0.000002119 0.000001004 0.000000221 -0.000007359 -0.000001084 0.000002148 -0.000006496 0.000005812 -0.000000242 0.000004462 0.000000048 -0.000001079 -0.000004271 -0.000017598 0.000019525 0.000002726 -0.000004100 -0.000007883 0.000004330 -0.000005460 0.000000321 0.000002321 0.000006159 0.000000935 0.000012575 0.000007144 0.000002870 -0.000000558 -0.000001620 0.000007137 0.000001810 0.000006592 -0.000003070 0.000004289 0.000005502 0.000000277 0.000007200 0.000006430 -0.000005726 0.000007080 0.000004178 -0.000006398 -0.000004572 0.000019545 0.000013307 0.000001851 -0.000000190 -0.000005388 368.30029999999977 AuxInfo=1/0/N:16,17,18,19,22,23,24,25,13,14,20,21,11,12,15,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:7.3,8.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:51SSOOO1O1O1O1NNCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2;s9s11;s10s12;s3s4;s11;s11;s12;s12;s3s5s13;s4s6s14;s15;s15;s7s9;s8s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s10;s22;s22;s22;s23;s23;s23;s1;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000286522 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C15H26N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.30029999999977 0 1 AuxInfo=1/0/N:16,17,18,19,22,23,24,25,13,14,20,21,11,12,15,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:7.3,8.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:51SSOOO1O1O1O1NNCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2;s9s11;s10s12;s3s4;s11;s11;s12;s12;s3s5s13;s4s6s14;s15;s15;s7s9;s8s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s10;s22;s22;s22;s23;s23;s23;s1;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23854.inp" -scrdir="/scratch/" chk=000286522-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286522 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000064 0.098859 0.024170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.235701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2818.1022390169 318 728 318 105 105 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 51 51 51 1.00e+00 60 F C15H26N2O6S2 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 0 368.30029999999977 AuxInfo=1/0/N:16,17,18,19,22,23,24,25,13,14,20,21,11,12,15,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:7.3,8.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:51SSOOO1O1O1O1NNCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2;s9s11;s10s12;s3s4;s11;s11;s12;s12;s3s5s13;s4s6s14;s15;s15;s7s9;s8s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s10;s22;s22;s22;s23;s23;s23;s1;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002732 0.1063471 0.0996962 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= 22155 NPrTT= 109412 LenC2= 18870 LenP2D= 56596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.18D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 293 293 293 293 293 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1941.93764363469 -1941.57148712143 0.366156513256 -1942.34235453582 -0.770867414390 -1942.41174181531 -0.069387279493 -1942.58650563589 -0.174763820573 -1942.60059680200 -0.014091166111 -1942.60298258631 -0.002385784313 -1942.60348106959 -0.000498483279 -1942.60349059634 -0.000009526746 -1942.60381942416 -0.000328827821 -1942.60382235131 -0.000002927151 -1942.60382062287 0.000001728438 -1942.60382344577 -0.000002822904 -1942.60382365652 -0.000000210748 -1942.60382366254 -0.000000006014 -1942.60382366286 -0.000000000325 -1942.60382366296 -0.000000000103 -1942.60382366304 -0.000000000080 -1942.60382366 18 1.935074716146e+03 -1.020844297538e+04 3.512662196550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 3.18D+02 4.79D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.43D+02 1.82D+00. 153 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 4.21D-01 5.11D-02. 153 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 2.43D-04 8.23D-04. 93 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.77D-08 8.46D-06. 6 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.54D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 7.71D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 714 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.057 -8.558 222.017 3.147 8.671 202.006 430.706 -34.456 404.060 -17.696 29.470 360.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10363.600S 2018-04-24T20:51:44.000+02:00 -88.09512 -88.07131 -18.82647 -18.82326 -18.78284 -18.77879 -18.75316 -18.74656 -14.04788 -14.04286 -10.05152 -10.05142 -10.04800 -10.00936 -10.00543 -9.98185 -9.98079 -9.96896 -9.96328 -9.90886 -9.90775 -9.89944 -9.89892 -9.89749 -9.88505 -7.69722 -7.67343 -5.72044 -5.71580 -5.70602 -5.69658 -5.69225 -5.68198 -1.04166 -1.01667 -0.96520 -0.96014 -0.95539 -0.94567 -0.87021 -0.86379 -0.77539 -0.76292 -0.74877 -0.68811 -0.67716 -0.66012 -0.65224 -0.64334 -0.64102 -0.62908 -0.60614 -0.59480 -0.55815 -0.55134 -0.54242 -0.52077 -0.50376 -0.49044 -0.47680 -0.45509 -0.44741 -0.44374 -0.44257 -0.43694 -0.42875 -0.42705 -0.42021 -0.41251 -0.40781 -0.39546 -0.38892 -0.38080 -0.37454 -0.37393 -0.36933 -0.36701 -0.36529 -0.36458 -0.35815 -0.35508 -0.35408 -0.35167 -0.34931 -0.34276 -0.33806 -0.33600 -0.32719 -0.32438 -0.32202 -0.31306 -0.31128 -0.30570 -0.29191 -0.28585 -0.28173 -0.27723 -0.25073 -0.24586 -0.23534 -0.23351 -0.22450 -0.21955 -0.21338 -0.19864 -0.07909 -0.07217 -0.04361 -0.03816 -0.03084 -0.00177 0.00291 0.02656 0.03620 0.04411 0.04852 0.06140 0.06832 0.08129 0.09058 0.09724 0.10102 0.10611 0.10696 0.11145 0.11538 0.11781 0.11872 0.12581 0.13151 0.13648 0.13910 0.14318 0.14876 0.15321 0.15369 0.15782 0.16291 0.16558 0.16845 0.17444 0.17888 0.18082 0.18486 0.18952 0.19351 0.19771 0.19853 0.19984 0.20904 0.21361 0.21527 0.22056 0.22685 0.23412 0.23495 0.25075 0.25745 0.26135 0.26871 0.27723 0.27803 0.28405 0.29074 0.29428 0.30165 0.30457 0.31216 0.32244 0.32423 0.32921 0.33577 0.34316 0.34721 0.34873 0.35139 0.36070 0.36675 0.36941 0.37895 0.38580 0.38935 0.39035 0.39659 0.39901 0.40381 0.41329 0.44579 0.45538 0.45895 0.46615 0.47232 0.47738 0.48025 0.48504 0.48806 0.49599 0.50208 0.50638 0.51725 0.52174 0.53766 0.54814 0.55771 0.56619 0.57311 0.59159 0.59676 0.60163 0.61864 0.62590 0.62922 0.63320 0.65103 0.67351 0.70766 0.70979 0.72672 0.73063 0.74684 0.75294 0.76932 0.77337 0.77996 0.79751 0.80657 0.82084 0.82460 0.82979 0.83622 0.84460 0.85657 0.86747 0.87826 0.89574 0.90671 0.90869 0.91653 0.93565 0.94108 0.94404 0.96601 0.97162 0.97936 0.99237 1.00562 1.01294 1.02822 1.03354 1.04242 1.06512 1.07050 1.08509 1.09010 1.09893 1.10984 1.11553 1.11710 1.12355 1.13329 1.14168 1.15148 1.16162 1.16648 1.17356 1.20647 1.24302 1.25020 1.26325 1.27540 1.29804 1.31365 1.33650 1.36449 1.37314 1.40657 1.41589 1.46377 1.47122 1.62863 1.65324 1.72430 1.76085 1.85164 1.91556 5.12840 5.14117 5.15071 5.17501 5.18847 5.20084 7.37438 7.42042 22.36922 22.38000 22.41496 22.43221 22.45243 22.51855 22.53627 22.60026 22.61725 22.62412 22.64098 22.64388 22.64742 22.64978 22.66398 31.45035 31.45541 41.49759 41.50734 41.52183 41.54784 41.58845 41.60030 191.60509 191.65392 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 S S O O O O O O N N 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 -0.036959 0.011988 -0.264818 -0.257770 -0.214410 -0.246457 -0.266177 -0.246103 -0.357156 -0.346340 -0.257757 -0.179917 -0.069577 -0.176361 0.365606 -0.651416 -0.660107 -0.680167 -0.682743 0.270478 0.262395 -0.699819 -0.713894 -0.036383 -0.053998 0.307344 0.330375 0.252506 0.230445 0.213967 0.235712 0.210989 0.282529 0.284903 0.233978 0.225220 0.230845 0.245626 0.208886 0.321234 0.325799 0.226547 0.242990 0.274007 0.239251 0.262492 0.232463 0.112317 0.100890 0.185235 0.171317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O O O N N C C C C C C C C C C C C C C C 0.075357 0.112878 -0.264818 -0.257770 -0.214410 -0.246457 -0.266177 -0.246103 -0.035922 -0.020541 -0.257757 -0.179917 0.237767 0.154014 0.365606 0.045502 0.069122 0.063933 0.002613 0.270478 0.262395 0.043724 0.020312 0.148852 0.117319 0.00000 1.77215608e+00 -1.54748633e+00 -8.60998154e-01 2.76056708e+02 -8.55800288e+00 2.22016568e+02 3.14719817e+00 8.67126634e+00 2.02005533e+02 -13.0598 -2.9637 -0.0007 0.0020 0.0022 2.2566 12.7152 22.9362 31.1570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8439 22.7043 31.1142 36.3945 42.1964 55.5625 64.2757 68.2046 87.8226 106.2199 121.7099 126.5353 141.2365 154.0215 157.9590 168.0638 174.4970 188.0467 193.2991 210.2844 214.0106 220.6071 231.7261 234.2990 246.3023 248.0323 250.9093 263.3022 275.9104 282.5414 288.1744 293.0419 300.7076 309.4136 313.6280 342.8163 345.7202 349.4786 372.9198 377.8672 381.0724 384.8469 428.2141 453.6283 472.2797 500.4951 512.5610 550.7545 565.4193 597.1946 601.2879 659.0176 669.9065 706.5655 715.9031 731.6782 742.7805 762.8167 786.4124 802.3923 821.4832 844.6415 845.4704 906.0274 918.3695 938.5448 943.5232 945.5919 952.8249 960.1726 961.2423 966.2710 981.7016 1009.2986 1012.6724 1014.5339 1037.4466 1048.5673 1062.8225 1115.7964 1130.7830 1141.5179 1158.6795 1174.6110 1179.9646 1190.3586 1199.5222 1205.3990 1209.9949 1229.4074 1260.9253 1285.3200 1292.4612 1301.8326 1330.8867 1350.7221 1367.8143 1387.7786 1388.1850 1396.4322 1404.9975 1414.4310 1418.0441 1447.6277 1451.2750 1456.0566 1456.2893 1458.0872 1461.5756 1464.2399 1467.3575 1473.2423 1477.1927 1478.7614 1482.0914 1485.4732 1489.7725 1610.9226 1616.2553 1642.3349 1644.7492 2445.5992 2454.7312 2937.8320 2970.9026 2979.6126 2985.7442 2990.4824 2994.3460 3013.2189 3014.7523 3021.4507 3068.0364 3070.0131 3080.2108 3085.4094 3091.3277 3095.0449 3097.2753 3100.1458 3103.2462 3116.1709 3124.1577 3125.9308 3137.7909 3490.8079 3522.7114 5.0060 6.9563 5.6755 6.2082 5.5790 5.3628 5.3386 6.4647 5.5553 4.9421 7.0159 6.2746 4.2267 3.6977 5.6738 1.4139 2.2361 3.1645 3.5685 1.9128 1.7251 1.2124 1.3986 2.8905 2.9132 1.2901 2.7282 1.3653 1.6947 1.3349 2.2927 3.2783 1.1451 3.2674 3.6285 3.4076 3.4051 3.6136 3.6553 3.0884 3.0851 3.7523 3.7858 3.8132 3.3778 3.3543 3.9647 4.2134 3.8927 1.1716 1.3295 5.5574 5.8778 6.6674 5.8262 5.2202 5.4170 5.3897 4.1797 1.2001 1.2937 4.2630 3.0394 3.3172 3.5167 1.5456 1.4956 1.5198 2.6121 1.5881 1.8816 1.7334 2.1520 1.7339 1.3861 1.4051 2.6592 3.0563 2.5765 2.3466 2.0611 1.9746 2.3853 2.4198 2.4672 2.9047 2.3459 2.4964 2.3838 3.0086 3.7100 1.5801 1.6475 1.4533 1.3362 1.2300 1.2149 1.2121 1.2382 1.1946 1.2121 1.1850 1.1889 1.0909 1.4145 1.1180 1.0580 1.0665 1.3035 1.2002 1.0560 1.1740 1.0502 1.0524 1.0593 1.0612 1.0466 8.4923 6.4837 6.0871 8.9673 1.0377 1.0384 1.0869 1.0881 1.0367 1.0362 1.0362 1.0356 1.0354 1.0841 1.0360 1.0848 1.0984 1.0997 1.0990 1.1000 1.0997 1.0983 1.0997 1.1005 1.1006 1.1007 1.1010 1.1003 1.0792 1.0773 0.0003 0.0021 0.0032 0.0048 0.0059 0.0098 0.0130 0.0177 0.0252 0.0329 0.0612 0.0592 0.0497 0.0517 0.0834 0.0235 0.0401 0.0659 0.0786 0.0498 0.0466 0.0348 0.0442 0.0935 0.1041 0.0468 0.1012 0.0558 0.0760 0.0628 0.1122 0.1659 0.0610 0.1843 0.2103 0.2359 0.2398 0.2600 0.2995 0.2598 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