Gaussian 09 GINC-KIMIK2063 CBGUSER 000287632 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:18,12,11,10,20,8,19,13,9,6,21,15,16,14,5,17,7,4,3,2,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:45OOO1CCCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s8s10;s4;s9;s7s13;s14;s1s3;s2s15;s16;s17;s19;s2s20;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20672.inp" -scrdir="/scratch/" chk=000287632.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287632 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 18 18 18 19 19 20 20 21 7 16 17 21 16 5 6 7 12 8 9 22 10 23 24 14 25 11 26 27 13 28 29 11 30 31 32 33 34 35 36 14 37 38 15 17 39 18 19 40 41 42 20 43 21 44 45 1.473 1.3777 1.412 1.4001 1.2086 1.5555 1.5477 1.558 1.5368 1.5379 1.5375 1.1219 1.534 1.1052 1.1087 1.5186 1.1155 1.5349 1.1057 1.1063 1.535 1.1068 1.1063 1.5349 1.1072 1.1064 1.1072 1.1058 1.0964 1.0966 1.0947 1.4984 1.1125 1.1135 1.3455 1.4432 1.1008 1.4889 1.3774 1.1021 1.1015 1.1011 1.4407 1.0718 1.369 1.0726 1.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 17 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 10 10 23 1 1 1 4 4 14 5 5 5 11 11 26 5 5 5 13 13 28 6 6 6 11 11 30 8 8 8 10 10 32 4 4 4 34 34 35 9 9 9 14 14 37 7 7 13 14 14 17 1 1 3 2 2 15 16 16 16 40 40 41 17 17 20 19 19 21 2 2 20 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 16 21 6 7 12 7 12 12 8 9 22 9 22 22 10 23 24 23 24 24 4 14 25 14 25 25 11 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 13 15 15 17 39 39 3 18 18 15 19 19 40 41 42 41 42 42 20 43 43 21 44 44 20 45 45 117.8609 105.9209 108.9447 108.3844 112.9821 109.3712 110.2772 106.7998 111.2548 110.9381 106.692 111.6528 108.1532 107.9246 112.0163 110.2042 108.9939 109.8382 109.6389 105.9636 106.2844 105.205 108.1446 113.3293 110.9 112.4869 110.634 109.9605 110.2927 109.8485 110.0362 105.9658 111.1512 110.4963 110.0048 109.9076 109.3598 105.7771 111.8089 109.8138 109.5524 109.7514 109.8173 105.9263 111.5224 109.697 109.8843 109.6862 109.8814 106.0198 111.9383 110.8302 111.8396 107.1676 107.6204 107.1938 112.7364 109.3592 109.9454 111.3378 107.8308 105.3564 115.7584 118.8253 125.3885 127.7397 119.9505 112.3097 122.0994 108.7746 129.1237 117.7321 109.5387 132.7226 110.5014 112.5005 110.8107 107.6063 107.1047 108.105 107.1659 127.6149 125.2191 106.8768 125.0704 128.0528 110.4973 113.0599 136.4425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 7 7 21 21 17 17 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 7 7 7 4 4 4 9 9 9 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 23 23 23 24 24 24 1 1 4 4 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 9 9 37 37 38 38 7 7 13 13 14 14 39 39 1 1 1 3 3 3 2 2 15 15 17 17 43 43 19 19 44 44 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 16 16 17 17 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 14 25 3 18 15 19 20 45 8 9 22 8 9 22 8 9 22 10 23 24 10 23 24 10 23 24 1 14 25 1 14 25 1 14 25 34 35 36 34 35 36 34 35 36 11 26 27 11 26 27 11 26 27 13 28 29 13 28 29 13 28 29 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 14 37 38 14 37 38 14 37 38 8 32 33 8 32 33 8 32 33 7 15 7 15 7 15 17 39 17 39 2 19 2 19 40 41 42 40 41 42 20 43 20 43 21 44 21 44 2 45 2 45 -136.6394 102.9011 -17.507 2.8301 -177.6778 -179.3425 -0.1584 0.052 179.8887 57.6016 -177.4572 -60.1503 176.524 -58.5348 58.7721 -65.3257 59.6155 176.9223 -55.8845 -178.4911 65.6213 -174.1883 63.2051 -52.6825 68.6495 -53.9571 -169.8447 -62.8295 52.2294 179.8586 55.8232 170.8821 -61.4887 175.1564 -69.7848 57.8445 -62.8425 56.742 176.294 174.9738 -65.4417 54.1103 56.229 175.8135 -64.6345 -57.9555 -179.4727 64.0204 177.505 55.9878 -60.5191 58.9083 -62.609 -179.1158 59.104 -63.1993 -179.6226 -176.1796 61.5172 -54.9062 -57.4466 -179.7499 63.8267 54.8108 -67.2669 176.7903 177.6251 55.5474 -60.3954 -66.3234 171.5988 55.6561 68.068 -110.119 -47.6324 134.1807 -174.4303 7.3828 55.3857 -66.3365 177.484 176.969 55.2468 -60.9327 -66.7407 171.5371 55.3576 -51.548 -175.9784 68.8009 71.0956 -53.3347 -168.5555 -173.1985 62.3712 -52.8496 -53.9152 67.8132 -176.0152 68.1983 -170.0733 -53.9017 -175.7425 -54.0141 62.1575 46.3316 -135.6169 169.6691 -12.2793 -75.2238 102.8277 179.9698 -0.1433 1.9728 -178.1403 -20.7848 160.2618 159.3211 -19.6323 115.676 -4.6168 -125.7667 -64.8787 174.8286 53.6787 0.2 -179.933 179.217 -0.916 -0.1644 179.8952 179.9646 0.0241 0.0678 -179.7142 -179.9941 0.2239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13641 LenP2D= 43497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.71D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00269 0.00396 0.00462 0.00502 0.00544 0.00583 0.00642 0.00855 0.01184 0.01621 0.01775 0.01806 0.01937 0.02095 0.02148 0.02248 0.02315 0.02523 0.02879 0.02910 0.03592 0.03708 0.03742 0.04032 0.04089 0.04317 0.04356 0.04604 0.04704 0.04778 0.04833 0.04875 0.05044 0.05309 0.05383 0.05525 0.05546 0.05656 0.05988 0.06079 0.06569 0.06675 0.07254 0.07574 0.07850 0.07994 0.08107 0.08127 0.08139 0.08176 0.08289 0.08921 0.09394 0.10393 0.11402 0.11890 0.12084 0.13328 0.13548 0.14968 0.15968 0.15993 0.16000 0.16014 0.16020 0.16056 0.16248 0.16410 0.16563 0.16906 0.17366 0.19754 0.20529 0.20846 0.22043 0.22318 0.23652 0.24761 0.25110 0.25277 0.26473 0.26621 0.26924 0.27361 0.27638 0.28024 0.28413 0.28707 0.28830 0.29132 0.29307 0.31089 0.31454 0.31843 0.32037 0.32071 0.32250 0.32787 0.32899 0.32903 0.32967 0.32982 0.32997 0.33042 0.33064 0.33081 0.33125 0.33444 0.33552 0.33586 0.33758 0.33900 0.34134 0.34201 0.34602 0.35952 0.36945 0.37218 0.37806 0.38060 0.41049 0.42989 0.43148 0.47514 0.47949 0.50818 0.58883 0.94004 RFO step: Lambda=-4.96910364D-08. 1 2 0.00158354 0.00000099 0.00000047 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 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 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 2.87570 2.64207 2.68702 2.65842 2.36719 2.96337 2.94382 2.94347 2.94006 2.92547 2.92021 2.10234 2.92505 2.09645 2.09183 2.87350 2.09034 2.92518 2.09516 2.09633 2.93815 2.09384 2.09405 2.92561 2.09421 2.09313 2.09746 2.09292 2.08579 2.08378 2.09168 2.87045 2.07841 2.09999 2.59216 2.73746 2.07677 2.86316 2.64054 2.08909 2.08152 2.07938 2.72596 2.05727 2.61745 2.05634 2.05304 2.03311 1.86648 1.90286 1.90067 1.96595 1.92569 1.91475 1.85354 1.95336 1.94888 1.84639 1.96941 1.86808 1.86935 1.96620 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2.92021 2.10235 2.92502 2.09645 2.09185 2.87359 2.09033 2.92516 2.09516 2.09635 2.93808 2.09384 2.09405 2.92558 2.09425 2.09313 2.09746 2.09292 2.08579 2.08381 2.09168 2.87048 2.07842 2.10000 2.59217 2.73749 2.07676 2.86310 2.64052 2.08924 2.08145 2.07933 2.72601 2.05726 2.61741 2.05634 2.05304 2.03309 1.86651 1.90282 1.90080 1.96587 1.92575 1.91462 1.85362 1.95332 1.94888 1.84641 1.96939 1.86811 1.86938 1.96611 1.91139 1.89537 1.92161 1.89972 1.86676 1.87599 1.87359 1.86283 1.98262 1.92682 1.93622 1.94581 1.90308 1.92314 1.91852 1.91701 1.85402 1.95130 1.92507 1.90825 1.91692 1.90042 1.85942 1.94298 1.92381 1.90858 1.91201 1.91846 1.85604 1.94809 1.89966 1.92513 1.90097 1.92346 1.86430 1.95848 1.94593 1.92145 1.88303 1.87496 1.87665 1.95847 1.93565 1.87705 1.93798 1.87955 1.87101 2.00781 2.06209 2.21292 2.28380 2.04477 1.95451 2.16139 1.92682 2.19485 2.12237 1.89003 2.27078 1.90569 1.93820 1.91486 1.88200 1.89223 1.92986 1.88355 2.18638 2.21325 1.86421 2.21639 2.20259 1.92048 2.01760 2.34510 -2.53497 1.60925 -0.46773 0.06974 -3.05591 3.14009 -0.00053 0.00066 3.14116 0.97100 -3.08537 -1.05756 3.07314 -0.98323 1.04457 -1.15851 1.06830 3.09611 -0.96900 -3.11376 1.13664 -3.05573 1.08269 -0.95009 1.19120 -0.95356 -2.98634 -1.14922 0.92082 3.10846 0.93873 3.00877 -1.08677 3.01257 -1.20058 0.98707 -1.13855 0.97607 3.05736 3.02180 -1.14677 0.93453 0.94067 3.05528 -1.14661 -0.97711 -3.09855 1.15618 3.09029 0.96885 -1.05961 1.03826 -1.08318 -3.11164 0.98443 -1.15386 3.09019 -3.08061 1.06428 -0.97486 -1.02933 3.11556 1.07642 0.96653 -1.15894 3.08976 3.10556 0.98009 -1.05440 -1.13662 3.02110 0.98661 1.19709 -1.91776 -0.87432 2.29401 -3.05694 0.11139 0.94918 -1.14950 3.09368 3.06164 0.96296 -1.07705 -1.18763 2.99687 0.95687 -0.88705 -3.06565 1.17685 1.25590 -0.92270 -2.96338 -2.99736 1.10723 -0.93345 -0.93832 1.15960 -3.08376 1.19399 -2.99128 -0.95146 -3.05579 -0.95787 1.08195 0.83576 -2.33528 3.01307 -0.15797 -1.22666 1.88549 -3.13741 0.02115 0.03443 -3.09019 0.00852 -3.13428 3.13383 -0.00897 1.46495 -0.60803 -2.74675 -1.66033 2.54988 0.41116 0.00022 -3.13835 -3.14029 0.00433 0.00018 -3.14016 3.13869 -0.00165 -0.00052 -3.14073 3.13983 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.009548 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.434220e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 18 18 18 19 19 20 20 21 7 16 17 21 16 5 6 7 12 8 9 22 10 23 24 14 25 11 26 27 13 28 29 11 30 31 32 33 34 35 36 14 37 38 15 17 39 18 19 40 41 42 20 43 21 44 45 1.5218 1.3981 1.4219 1.4068 1.2527 1.5681 1.5578 1.5576 1.5558 1.5481 1.5453 1.1125 1.5479 1.1094 1.107 1.5206 1.1062 1.5479 1.1087 1.1093 1.5548 1.108 1.1081 1.5482 1.1082 1.1076 1.1099 1.1075 1.1038 1.1027 1.1069 1.519 1.0998 1.1113 1.3717 1.4486 1.099 1.5151 1.3973 1.1055 1.1015 1.1004 1.4425 1.0887 1.3851 1.0882 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 17 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 10 10 23 1 1 1 4 4 14 5 5 5 11 11 26 5 5 5 13 13 28 6 6 6 11 11 30 8 8 8 10 10 32 4 4 4 34 34 35 9 9 9 14 14 37 7 7 13 14 14 17 1 1 3 2 2 15 16 16 16 40 40 41 17 17 20 19 19 21 2 2 20 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 16 21 6 7 12 7 12 12 8 9 22 9 22 22 10 23 24 23 24 24 4 14 25 14 25 25 11 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 13 15 15 17 39 39 3 18 18 15 19 19 40 41 42 41 42 42 20 43 43 21 44 44 20 45 45 116.4884 106.9412 109.0257 108.9007 112.6405 110.334 109.7073 106.2001 111.9193 111.6629 105.7906 112.8391 107.0333 107.106 112.6549 109.5152 108.5963 110.1015 108.839 106.9575 107.4888 107.3646 106.7413 113.5776 110.393 110.9359 111.4884 109.038 110.1868 109.9227 109.8378 106.2263 111.7977 110.2999 109.3351 109.8302 108.8861 106.5398 111.3259 110.2263 109.3522 109.5526 109.9182 106.3412 111.6202 108.8424 110.3014 108.9165 110.2058 106.815 112.2129 111.4963 110.0897 107.8891 107.4258 107.524 112.2038 110.9065 107.544 111.044 107.6898 107.2058 115.0342 118.1513 126.7947 130.8529 117.157 111.9842 123.8374 110.4011 125.7551 121.6033 108.2915 130.1052 109.2083 111.0263 109.718 107.8469 108.4233 110.5514 107.9195 125.2653 126.8149 106.8101 126.9956 126.1943 110.0377 115.603 134.3592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 7 7 21 21 17 17 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 7 7 7 4 4 4 9 9 9 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 23 23 23 24 24 24 1 1 4 4 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 9 9 37 37 38 38 7 7 13 13 14 14 39 39 1 1 1 3 3 3 2 2 15 15 17 17 43 43 19 19 44 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 16 16 17 17 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 14 25 3 18 15 19 20 45 8 9 22 8 9 22 8 9 22 10 23 24 10 23 24 10 23 24 1 14 25 1 14 25 1 14 25 34 35 36 34 35 36 34 35 36 11 26 27 11 26 27 11 26 27 13 28 29 13 28 29 13 28 29 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 14 37 38 14 37 38 14 37 38 8 32 33 8 32 33 8 32 33 7 15 7 15 7 15 17 39 17 39 2 19 2 19 40 41 42 40 41 42 20 43 20 43 21 44 21 44 2 45 2 -145.1916 92.2656 -26.748 3.9575 -175.1634 179.9129 -0.0202 0.0233 179.9646 55.6263 -176.7833 -60.6008 176.063 -56.3465 59.8359 -66.4 61.1905 177.373 -55.509 -178.4003 65.1294 -175.0606 62.0481 -54.4222 68.2735 -54.6178 -171.0881 -65.8245 52.7908 178.1137 53.8028 172.4181 -62.2591 172.6294 -68.7552 56.5676 -65.2281 55.9319 175.1821 173.1315 -65.7085 53.5417 53.8934 175.0534 -65.6964 -55.9806 -177.5305 66.2495 177.0613 55.5113 -60.7086 59.491 -62.059 -178.2789 56.4021 -66.1106 177.0512 -176.5038 60.9835 -55.8547 -58.9763 178.511 61.6728 55.3671 -66.4176 177.0176 177.9297 56.1451 -60.4197 -65.1322 173.0832 56.5184 68.5427 -109.9524 -50.1439 131.3609 -175.1763 6.3285 54.3814 -65.8651 177.253 175.4165 55.17 -61.7118 -68.0495 171.7039 54.8221 -50.832 -175.6587 67.4137 71.9486 -52.8781 -169.8057 -171.7422 63.4311 -53.4965 -53.7546 66.4485 -176.6807 68.4204 -171.3765 -54.5057 -175.0754 -54.8724 61.9984 47.9231 -133.7338 172.674 -8.9829 -70.2362 108.1069 -179.7233 1.2371 1.9794 -177.0602 0.4726 -179.6104 179.5511 -0.5319 83.9608 -34.8301 -157.3289 -95.1393 146.0698 23.571 0.01 -179.8191 -179.9155 0.2554 0.0043 -179.9217 179.8299 -0.0961 -0.0172 -179.9431 179.9096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:18,12,11,10,20,8,19,13,9,6,21,15,16,14,5,17,7,4,3,2,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:45OOO1CCCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s8s10;s4;s9;s7s13;s14;s1s3;s2s15;s16;s17;s19;s2s20;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.962493 0.000000 2.264551 5.713908 0.000000 2.425740 5.420357 3.997957 0.000000 2.886455 5.336264 4.969421 1.555475 0.000000 2.825602 6.837035 4.064154 1.547727 2.525500 0.000000 1.472989 4.459156 2.723139 1.558035 2.525009 2.534286 0.000000 4.261122 6.667735 6.283727 2.553240 1.537900 2.964716 3.905585 0.000000 3.519484 4.177681 5.512185 2.548084 1.537510 3.899186 2.961827 2.544408 0.000000 4.204442 7.931827 5.582106 2.555091 2.957205 1.533960 3.912669 2.537850 4.404563 0.000000 4.507372 7.857252 6.327631 2.989814 2.526817 2.541370 4.387858 1.534916 3.899864 1.534941 0.000000 3.760668 5.603689 4.900854 1.536832 2.578386 2.531003 2.484642 3.118262 3.053755 3.107859 3.706124 0.000000 2.990391 2.850451 4.707482 3.005345 2.534442 4.401571 2.555228 3.904561 1.535014 5.316028 5.058726 3.627771 0.000000 2.376824 2.959093 3.542965 2.570546 2.936746 3.903974 1.518628 4.405164 2.525742 5.108830 5.292643 3.077352 1.498397 0.000000 3.329239 2.443985 3.707958 3.679602 4.246447 4.937787 2.467158 5.667462 3.697162 6.213920 6.548678 3.832903 2.527966 1.345485 0.000000 1.377680 5.546679 1.208570 3.590285 4.248136 3.663504 2.442211 5.567657 4.858577 5.116062 5.620577 4.789593 4.126349 3.279313 3.816515 0.000000 4.603594 1.411962 4.947240 4.953447 5.276565 6.306859 3.857122 6.647627 4.369810 7.506038 7.701763 4.960592 3.097904 2.504066 1.443229 5.048735 0.000000 2.331307 6.361237 2.438877 4.652532 4.959867 4.537222 3.718797 6.171761 5.612852 5.808561 6.095086 6.020223 4.910512 4.412774 5.029880 1.488850 6.110376 0.000000 5.855160 2.278533 5.856923 6.121650 6.556925 7.446638 5.039264 7.872727 5.625176 8.645820 8.932289 5.908476 4.439052 3.798804 2.584083 6.153925 1.377392 7.249214 0.000000 6.815576 2.275286 7.016125 7.139973 7.321745 8.542495 6.121561 8.599678 6.178483 9.678086 9.786029 6.976607 4.980576 4.726373 3.698077 7.175488 2.268072 8.113914 1.440692 0.000000 6.337652 1.400120 6.907175 6.753185 6.665162 8.192036 5.805766 7.931659 5.413880 9.266273 9.180623 6.787863 4.191089 4.312267 3.601884 6.834019 2.244671 7.618328 2.257209 1.369017 0.000000 2.444514 5.538017 4.679146 2.163479 1.121902 2.719769 2.702968 2.167697 2.164336 3.276295 2.741370 3.511754 2.735277 3.200700 4.540591 3.749411 5.585707 4.166733 6.931512 7.654363 6.904510 0.000000 3.239579 7.202145 3.826670 2.190548 3.495363 1.105212 2.801010 3.969511 4.725506 2.173755 3.495577 2.730579 5.052268 4.256011 5.056199 3.748807 6.471715 4.775085 7.486368 8.699928 8.515282 3.738081 0.000000 2.369059 6.962434 3.676468 2.177538 2.795634 1.108704 2.696944 3.387090 4.192934 2.173808 2.839154 3.480196 4.508312 4.082175 5.157193 3.056517 6.529256 3.651811 7.735184 8.787097 8.351247 2.520102 1.767690 0.000000 2.106519 4.930001 2.258752 2.216264 3.510973 2.804091 1.115500 4.752684 3.983542 4.260781 5.051449 2.716493 3.520470 2.201456 2.602087 2.493358 4.039924 3.951370 5.018949 6.265644 6.183665 3.731714 2.612953 3.051304 0.000000 4.886009 6.909638 7.042522 3.512988 2.179115 3.967104 4.699634 1.105657 2.761204 3.493456 2.175060 4.114145 4.171597 4.984057 6.267847 6.211909 7.105342 6.638383 8.356689 8.929013 8.122443 2.515310 5.014877 4.210704 5.646427 0.000000 4.932680 6.801774 6.803126 2.835140 2.183872 3.392504 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5.862756 8.738133 9.093459 5.994879 4.628430 3.869498 2.580470 5.899737 1.397316 7.035354 0.000000 6.947889 2.287527 6.662543 7.246162 7.536990 8.631990 6.188019 8.844983 6.453005 9.806280 10.000350 7.026602 5.234319 4.840533 3.721540 7.059342 2.296452 8.073591 1.442514 0.000000 6.638602 1.406777 6.806882 6.860284 6.871364 8.328972 5.937266 8.126326 5.620339 9.403695 9.391456 6.747732 4.451389 4.455712 3.656066 6.959008 2.273014 7.883846 2.270460 1.385094 0.000000 2.538054 5.804952 4.857369 2.155516 1.112511 2.724949 2.715689 2.154826 2.153374 3.297163 2.758436 3.518369 2.763036 3.236907 4.603884 3.900222 5.713795 4.423418 7.073116 7.891304 7.204744 0.000000 3.255606 7.279912 4.115321 2.193665 3.513121 1.109396 2.809651 3.993336 4.755982 2.192490 3.518395 2.735420 5.077733 4.261863 5.046775 3.908620 6.470550 4.958838 7.461230 8.709804 8.581074 3.742275 0.000000 2.419416 7.194644 4.031567 2.179890 2.802921 1.106951 2.731943 3.375967 4.208059 2.174350 2.828314 3.494814 4.542259 4.123663 5.211988 3.300855 6.613005 3.939709 7.775165 8.908991 8.573254 2.518492 1.781137 0.000000 2.123460 4.996875 2.347645 2.202392 3.515460 2.823295 1.106162 4.768731 3.987319 4.287057 5.079787 2.692763 3.513077 2.176659 2.572045 2.528185 4.009090 4.013318 4.938093 6.227303 6.220634 3.737236 2.622168 3.096839 0.000000 4.963921 7.053111 7.214519 3.533720 2.178439 3.976349 4.716600 1.108712 2.781035 3.518460 2.189739 4.163512 4.212393 5.019061 6.320252 6.346989 7.232703 6.878642 8.594324 9.225356 8.367239 2.486614 5.032869 4.184796 5.652391 0.000000 5.041569 6.816745 7.004693 2.883072 2.193731 3.427271 4.309949 1.109329 2.840040 2.874308 2.189107 2.874180 4.295230 4.700665 5.835103 6.396149 6.792232 7.261646 8.051137 8.784809 8.097463 3.085884 4.267812 4.087711 5.025986 1.774039 0.000000 4.388081 4.241600 6.120203 2.875808 2.191742 4.301621 3.427998 2.842720 1.108014 4.683332 4.285885 2.804633 2.194067 2.903323 3.852445 5.650169 4.459351 6.650598 5.741906 6.281551 5.483651 3.084404 5.006924 4.816102 4.264807 3.140509 2.655766 0.000000 4.333920 4.756262 6.403718 3.530795 2.179414 4.719354 3.970113 2.787430 1.108125 5.042741 4.212752 4.121014 2.181910 3.490446 4.654200 5.633552 5.226513 6.263051 6.597804 7.013180 6.016245 2.486741 5.646963 4.869366 5.023330 2.531241 3.143866 1.776150 0.000000 4.978312 8.160396 6.426784 2.891036 3.441768 2.193202 4.330395 2.872809 4.715396 1.108210 2.184795 2.844508 5.717564 5.421250 6.395755 6.025769 7.661171 6.953039 8.765569 9.824878 9.470373 4.026307 2.511246 3.094983 4.544634 3.883237 2.744209 4.683197 5.369191 0.000000 4.847995 9.024824 6.287852 3.533342 3.981222 2.181520 4.732586 3.517196 5.489286 1.107638 2.189079 4.122105 6.340619 6.050228 7.115137 5.728540 8.485499 6.339293 9.625319 10.747933 10.392819 4.090943 2.524900 2.478977 4.949239 4.352572 3.886122 5.778570 6.032946 1.773618 0.000000 4.405000 8.269775 6.498207 3.442172 2.838872 2.842008 4.604792 2.176653 4.244538 2.177818 1.109927 4.492977 5.259488 5.555290 6.868015 5.570042 8.089596 5.886484 9.406376 10.309506 9.668395 2.580255 3.848416 2.663696 5.318205 2.481287 3.094049 4.822269 4.382376 3.091040 2.480199 0.000000 5.707608 8.914369 7.698347 4.023927 3.519873 3.517053 5.486669 2.193707 4.762580 2.192684 1.107524 4.497688 6.066468 6.356885 7.596462 6.932708 8.760738 7.470282 10.040862 10.910989 10.269288 3.779770 4.359810 3.841445 6.100907 2.544666 2.499768 4.966707 4.903323 2.491525 2.544694 1.780383 0.000000 4.151814 4.619282 5.230307 2.221986 2.922170 3.523156 2.697566 3.650724 2.836888 4.161732 4.553165 1.103754 3.220258 2.687371 3.213708 5.165679 4.143166 6.501131 5.179033 6.105470 5.795436 3.886279 3.735730 4.357009 2.958351 4.488305 3.266858 2.286662 3.870510 3.873323 5.188299 5.272932 5.289265 0.000000 4.674354 6.311909 6.025189 2.212192 2.838209 2.853363 3.475801 2.819904 3.437598 2.850575 3.343663 1.102690 4.358454 4.037902 4.823633 5.801043 5.883035 7.006588 6.940805 7.887640 7.529213 3.847545 3.148063 3.882882 3.743321 3.818388 2.227010 2.990218 4.289421 2.274011 3.857253 4.282328 3.868334 1.783794 0.000000 4.106003 5.967914 4.797649 2.197441 3.552967 2.734534 2.767247 4.119829 4.127954 3.447789 4.418459 1.106869 4.452168 3.533389 3.974781 4.898796 5.165436 6.281642 6.040293 7.202462 7.132816 4.337997 2.455820 3.713687 2.506341 5.170954 3.843323 3.850654 5.178944 3.061214 4.252616 5.140944 5.143613 1.781899 1.782162 0.000000 4.066555 2.247517 5.382888 4.013141 3.522809 5.482975 3.506760 4.770285 2.201707 6.369288 6.062779 4.379786 1.099846 2.171808 2.741494 4.964728 2.854605 5.804796 4.189996 4.523400 3.560945 3.785766 6.077868 5.635950 4.330487 4.907352 4.969563 2.499292 2.551224 6.621844 7.369714 6.244987 6.941402 3.704990 5.034782 5.155192 0.000000 2.785129 3.636721 4.503427 3.465163 2.843049 4.638788 2.878040 4.240697 2.166559 5.613768 5.255544 4.438027 1.111268 2.137297 3.197388 3.746430 3.844432 4.308824 5.200697 5.775753 4.968397 2.583074 5.346111 4.472091 3.875832 4.359116 4.817993 3.084845 2.440467 6.145166 6.476674 5.154842 6.236574 4.179705 5.126130 5.191912 1.779792 0.000000 3.549341 3.429289 3.035166 3.901811 4.837237 4.946778 2.616146 6.225244 4.574150 6.317461 6.917486 3.919055 3.543598 2.113166 1.098980 3.605463 2.120877 5.003083 2.760610 4.125678 4.386560 5.140763 4.793290 5.223348 2.225457 6.955902 6.326613 4.650969 5.556906 6.431652 7.092223 7.199495 7.918803 3.505634 5.002025 3.788801 3.825004 4.074934 0.000000 2.849233 6.341337 3.021523 5.313638 5.458861 5.518217 4.210274 6.780543 5.769172 6.825325 6.953311 6.645896 4.812226 4.501928 5.023880 2.149386 5.895914 1.105500 6.796876 7.687525 7.419008 4.662905 5.811642 4.727088 4.551330 7.099744 7.623355 6.708851 6.158205 7.670227 7.166199 6.413560 8.021908 6.829621 7.510853 6.872563 5.496867 4.003755 5.139683 0.000000 2.512251 7.289813 3.287341 4.699384 4.880454 4.444885 4.018534 5.949141 5.646587 5.590354 5.767644 6.165951 5.131689 4.826414 5.643371 2.169440 6.787446 1.101495 7.818293 8.831741 8.521554 3.990060 4.783070 3.462870 4.377848 6.329018 6.873419 6.603120 6.049327 6.545672 5.739844 5.113246 6.783050 6.622226 6.877629 6.375733 6.050529 4.406391 5.689503 1.783764 0.000000 3.306035 7.515395 2.651742 5.650731 6.171542 5.444535 4.608531 7.383474 6.794473 6.780198 7.235058 6.920614 5.984989 5.324176 5.737961 2.152062 6.787966 1.100362 7.552740 8.641760 8.591467 5.446935 5.450249 4.611717 4.591148 7.884239 8.193399 7.647749 7.344205 7.618458 6.895706 6.708359 8.277853 7.298034 7.783578 6.894051 6.785652 5.363174 5.520095 1.789360 1.809713 0.000000 6.097388 3.335310 5.227014 6.478944 7.217813 7.632281 5.274901 8.576984 6.541527 8.937155 9.463508 6.214493 5.344351 4.337105 2.967150 5.952606 2.212293 7.141698 1.088658 2.268942 3.325065 7.570062 7.447147 7.935716 4.932019 9.193941 8.538094 6.416194 7.369917 8.933209 9.756463 9.791177 10.421878 5.496229 7.197528 6.063906 5.065027 5.899852 2.719010 7.009276 7.991357 7.523430 0.000000 7.975798 3.337319 7.527642 8.294466 8.617716 9.662926 7.223568 9.911766 7.524690 10.844287 11.069215 8.012818 6.319325 5.909261 4.743905 8.004545 3.349774 8.994461 2.270266 1.088170 2.209684 8.978717 9.691616 9.950494 7.193974 10.291864 9.818647 7.314842 8.066054 10.830847 11.779335 11.391734 11.971754 7.079163 8.862173 8.129464 5.583360 6.842655 5.030776 8.585836 9.798779 9.498382 2.749685 0.000000 7.349102 2.116658 7.710679 7.526746 7.338982 9.029088 6.709571 8.511129 5.966320 10.018572 9.858792 7.440768 4.902073 5.194533 4.577855 7.750629 3.274472 8.576353 3.349395 2.281003 1.086423 7.654772 9.374349 9.254463 7.105638 8.622378 8.476554 5.821830 6.179158 10.094836 11.034559 10.117762 10.690849 6.465404 8.137917 7.930188 3.885076 5.354863 5.394366 8.030108 9.153760 9.334171 4.387726 2.789109 0.000000 0.4641565 0.1939142 0.1587017 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= 248 248 249 249 249 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13581 LenP2D= 43150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.03D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.286874146369 -924.336080753340 -0.049206606971 -924.622885776224 -0.286805022884 -923.564182599254 1.058703176970 -924.627732633515 -1.063550034261 -924.743606659037 -0.115874025522 -924.745527234325 -0.001920575288 -924.745865608939 -0.000338374614 -924.745955910373 -0.000090301434 -924.745969779491 -0.000013869118 -924.745948642474 0.000021137017 -924.745952976912 -0.000004334438 -924.745950937994 0.000002038918 -924.745953456746 -0.000002518752 -924.745953525606 -0.000000068860 -924.745953528116 -0.000000002510 -924.745953528422 -0.000000000306 -924.745953528484 -0.000000000061 -924.745953528480 0.000000000003 -924.745953528 19 9.209923877214e+02 -5.685647203571e+03 2.074756632650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.69942426e-02 -4.10106811e-01 -4.86009483e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008419607 -0.004101652 -0.016551583 -0.007001022 -0.001095140 0.001546696 -0.026277597 0.022781310 0.059341754 -0.004027233 0.009124823 0.002910349 0.000290967 -0.003471963 -0.005639740 0.000073007 0.004846999 0.000775590 -0.000199774 -0.008907456 0.005247333 0.001533972 0.000567530 -0.003083358 0.003579585 0.000225868 -0.003341838 0.006098982 0.001503130 0.004291781 0.007588623 -0.003767403 -0.002216246 0.001320614 -0.006469763 -0.002104420 -0.011566643 -0.008045520 -0.013463805 0.015894957 0.001170717 0.001728129 -0.018531471 0.004241585 0.019625685 0.019688975 -0.013349099 -0.043934320 0.015287899 0.005865241 -0.003284854 0.004237107 0.015148650 -0.013838114 -0.009331280 -0.001929381 -0.004484650 0.000285657 0.001384421 0.008394477 0.004282381 0.000270987 -0.006253874 -0.000479872 -0.005610255 0.003833583 -0.001183788 0.000087643 0.003003857 0.000719294 -0.001867600 -0.000906623 -0.000770665 -0.003803498 -0.004904861 -0.000890705 -0.000075022 -0.002024671 0.000025300 -0.001185293 0.000864480 0.000351200 -0.000092557 0.000725562 0.000657459 0.000704277 -0.001471349 0.000281402 -0.001196409 0.000116400 0.000768676 0.000642485 0.000369201 -0.001378543 0.001661149 -0.000799674 0.001752020 -0.000677999 0.000195015 -0.004571706 -0.001853491 0.000315921 0.002817205 -0.003491204 0.001076157 -0.000329795 0.004506834 0.006001723 0.006656631 0.005631620 0.002579486 0.002545164 -0.001981906 0.000421756 0.003559261 -0.001977424 -0.000324389 -0.002171700 0.001318625 0.001373280 -0.000849863 -0.002288248 0.002567038 -0.000251808 0.001924787 0.002477538 0.001183595 0.002505971 0.011671121 -0.010931111 -0.003696531 0.000162390 -0.009154963 -0.005179841 -0.012987932 0.059341754 0.009192410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.760164189867 -924.760190869095 -0.000026679228 -924.760041980071 0.000148889024 -924.760040069153 0.000001910918 -924.760043332193 -0.000003263040 -924.760045795802 -0.000002463609 -924.760046397351 -0.000000601549 -924.760046402865 -0.000000005514 -924.760046403392 -0.000000000527 -924.760046403529 -0.000000000137 -924.760046403522 0.000000000007 -924.760046404 11 9.200988261307e+02 -5.637828436321e+03 2.051408714176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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 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 -18.825978 -18.796008 -18.753684 -10.024781 -9.960778 -9.954634 -9.951059 -9.911500 -9.910856 -9.910198 -9.908174 -9.906929 -9.904713 -9.890604 -9.887156 -9.886015 -9.885516 -9.885434 -9.884074 -9.882800 -9.879056 -1.011955 -0.996360 -0.921215 -0.775760 -0.739876 -0.729740 -0.704355 -0.698377 -0.679511 -0.668195 -0.643445 -0.614490 -0.605496 -0.561824 -0.542080 -0.537030 -0.530601 -0.515867 -0.495070 -0.482273 -0.458196 -0.453660 -0.436180 -0.424367 -0.422792 -0.410505 -0.401278 -0.398906 -0.391476 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15.954827 15.955660 15.958663 15.953399 15.954705 15.954935 15.957718 15.956086 15.957177 15.958956 15.957564 15.957362 15.956924 15.955623 2.488395 2.480722 2.795735 1.381889 1.529555 1.729486 1.550328 1.417885 1.467710 1.616828 1.456548 1.512291 1.518254 1.438009 1.577371 1.581626 1.321709 1.574098 1.596926 1.353862 1.299847 1.193630 1.413988 1.246052 1.463833 1.132375 1.275667 1.397508 1.494691 1.223630 1.201825 1.373313 1.135078 1.324308 1.234964 1.383731 1.266722 1.221684 1.378102 1.561648 1.271543 1.564637 1.456616 1.501676 1.583153 1.545645 1.307161 1.308662 1.336979 1.241347 1.491507 1.819913 1.486571 1.431107 1.767575 2.400801 1.357226 1.698458 2.259621 1.659163 1.785814 1.679139 1.882050 1.177171 1.133941 1.410194 1.180200 1.064845 1.220137 1.178985 1.286877 1.411609 1.218563 1.218702 1.117355 1.270594 1.211624 1.287966 1.518076 1.213118 1.251984 1.273465 1.339166 1.334189 1.293223 1.301546 1.367744 1.215298 1.387316 1.342364 1.713589 1.442959 1.228001 1.417899 1.429126 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2.921350 2.960814 2.962557 2.935135 2.924660 3.119302 3.627202 5.132043 5.375951 4.907347 57.407249 57.405362 57.401979 57.416564 57.409023 57.410267 57.400861 57.397674 57.400906 57.408634 57.386765 57.386656 57.378208 57.392265 57.389905 57.387489 57.400323 57.400775 105.844947 105.848414 105.842537 9.200988261307D+02 PT12018.300S 2018-04-15T07:24:21.000+02:00 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.276534 -0.256762 -0.217523 0.363753 -0.037365 -0.490627 -0.399300 -0.477439 -0.500211 -0.426875 -0.413534 -0.833596 -0.605423 0.608107 -0.557605 0.302979 0.357321 -0.784729 -0.420871 -0.276912 -0.192970 0.227593 0.205017 0.222403 0.281592 0.198077 0.199426 0.216065 0.206514 0.205817 0.198132 0.195409 0.201639 0.240879 0.225575 0.221929 0.269722 0.222987 0.253561 0.248843 0.255232 0.244481 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22.48755 22.54521 22.58881 22.60631 22.61427 22.62169 22.64469 22.66446 22.67509 22.69378 22.71199 22.71474 22.72161 22.77132 22.79832 41.50826 41.53295 41.54199 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 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0.20824 1.17422 0.81411 0.71818 0.69161 0.91811 0.89557 0.87388 0.19198 0.16721 0.15381 1.17441 0.81389 0.75163 0.38151 0.89911 0.79088 0.87286 -0.15465 0.08865 -0.18603 1.17433 0.81391 0.74483 0.61500 0.89998 0.82461 0.91150 0.07558 0.22516 0.23112 1.17469 0.81405 0.81348 0.22023 0.74820 0.82919 0.84533 0.12384 0.05050 0.07306 1.17445 0.81387 0.77341 0.34468 0.95804 0.82019 0.75401 -0.08498 0.12786 -0.01827 1.17417 0.81433 0.72745 0.71355 0.93594 0.90060 0.90738 0.21408 0.18227 0.19226 1.17433 0.81418 0.74911 0.53427 0.88233 0.83746 0.91457 0.03667 0.23927 0.21423 1.17437 0.81424 0.75380 0.48815 0.93743 0.82168 0.86947 0.17004 0.19042 0.04783 1.17446 0.81413 0.77300 0.45885 0.71465 0.87322 0.95025 0.05132 0.21412 0.15369 0.51433 0.26708 0.51460 0.28623 0.51276 0.26387 0.51165 0.21339 0.51443 0.29128 0.51482 0.28723 0.51510 0.26834 0.51457 0.28233 0.51581 0.27935 0.51483 0.28811 0.51367 0.29499 0.51523 0.28334 0.51191 0.24651 0.51312 0.26185 0.51056 0.27496 0.51238 0.21535 0.50832 0.27577 0.51128 0.24096 0.50242 0.24904 0.50541 0.25029 0.50521 0.24998 0.51118 0.22960 0.51057 0.23658 0.51061 0.23068 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279910 -0.258007 -0.253153 0.337145 -0.042425 -0.482124 -0.369060 -0.466577 -0.487645 -0.418824 -0.407380 -0.813796 -0.598686 0.567734 -0.516008 0.307429 0.336726 -0.762030 -0.396420 -0.267424 -0.177704 0.218592 0.199167 0.223374 0.274963 0.194291 0.197951 0.216554 0.203095 0.204836 0.197065 0.191345 0.201429 0.241589 0.225029 0.214481 0.272270 0.215908 0.247762 0.248546 0.244307 0.244807 0.259213 0.252853 0.258710 0.00000 1.22482606e-01 -3.65112687e-01 -4.76391819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3113 -0.9280 -1.2109 1.5570 -113.4592 -126.2244 -123.7279 5.4279 -0.3132 -4.9071 7.6780 -5.0872 -2.5907 5.4279 -0.3132 -4.9071 -127.4669 42.3823 -9.8687 2.4042 -14.7218 2.9128 -24.6075 2.9322 -37.6425 -10.9268 -5867.8226 -2216.2528 -873.4347 91.9706 17.6454 -35.6477 -180.0755 36.8620 -80.2500 -1440.8242 -1169.0459 -555.3476 30.5205 56.3771 -21.5646 0 -924.7600464 6.53E-9 1.584E-5 5.7083802,-3.7822235,-1.9261567,4.0354901,-0.2328488,-3.6482963 C01 [X(C18H24O3)] 0.1224826 -0.3651127 -0.4763918 @ 0.000021850 0.000032356 -0.000007860 0.000017332 0.000023132 -0.000001392 -0.000022755 -0.000013153 0.000018512 -0.000012364 0.000032102 -0.000005515 0.000014010 -0.000008285 0.000002653 -0.000001210 -0.000014053 -0.000004346 0.000018088 -0.000054515 0.000027350 -0.000007926 0.000002575 0.000003259 -0.000006330 0.000007178 -0.000003410 -0.000007283 -0.000000040 0.000001662 -0.000000634 -0.000000633 0.000002496 0.000006845 0.000000134 0.000000570 0.000017515 -0.000004759 -0.000000408 -0.000040855 0.000001343 -0.000004621 0.000007131 0.000010245 0.000003250 0.000009433 0.000048082 -0.000001689 -0.000015960 -0.000006176 0.000000174 0.000096998 -0.000000514 0.000041833 0.000023737 0.000006930 0.000000420 -0.000002334 -0.000004430 -0.000032062 -0.000037282 -0.000011475 0.000010540 0.000002442 0.000001667 0.000000887 -0.000000466 -0.000004134 0.000001258 -0.000005154 0.000004710 -0.000000284 -0.000003539 0.000005841 -0.000001980 0.000000668 0.000001332 0.000000745 -0.000000429 -0.000004874 0.000006599 0.000001182 -0.000000703 -0.000004395 0.000001584 0.000000778 -0.000000143 -0.000005664 -0.000011553 0.000002812 -0.000000544 -0.000001794 0.000003366 -0.000001633 -0.000000528 0.000002964 -0.000000917 -0.000002250 0.000002989 0.000001501 0.000002241 -0.000001649 0.000008098 -0.000004507 -0.000002157 -0.000001088 -0.000002043 0.000000759 0.000000862 0.000000569 0.000002873 -0.000005295 -0.000001517 -0.000005428 0.000002866 -0.000003175 -0.000005317 -0.000015996 -0.000015275 -0.000028861 -0.000033443 0.000002259 -0.000025956 -0.000021903 -0.000020696 0.000010304 -0.000007189 -0.000002692 -0.000004448 -0.000000473 0.000009616 -0.000001033 0.000006521 0.000000685 -0.000005325 264.19079999999985 AuxInfo=1/0/N:18,12,11,10,20,8,19,13,9,6,21,15,16,14,5,17,7,4,3,2,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:45OOO1CCCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s8s10;s4;s9;s7s13;s14;s1s3;s2s15;s16;s17;s19;s2s20;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000287632 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:18,12,11,10,20,8,19,13,9,6,21,15,16,14,5,17,7,4,3,2,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:45OOO1CCCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s8s10;s4;s9;s7s13;s14;s1s3;s2s15;s16;s17;s19;s2s20;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21756.inp" -scrdir="/scratch/" chk=000287632-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287632 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000440 0.000096 0.102244 0.025762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.543988e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1741.5608328151 258 600 258 78 78 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:18,12,11,10,20,8,19,13,9,6,21,15,16,14,5,17,7,4,3,2,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:45OOO1CCCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s8s10;s4;s9;s7s13;s14;s1s3;s2s15;s16;s17;s19;s2s20;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.312128 0.000000 2.339738 5.739114 0.000000 2.483252 5.497692 4.152935 0.000000 2.984788 5.483732 5.124927 1.568147 0.000000 2.875869 6.968400 4.355683 1.557804 2.545300 0.000000 1.521752 4.602460 2.794155 1.557615 2.543164 2.557200 0.000000 4.356111 6.780188 6.488687 2.582279 1.548094 2.980989 3.934813 0.000000 3.607511 4.282194 5.556069 2.576071 1.545309 3.931720 2.979046 2.577145 0.000000 4.282276 8.040780 5.897594 2.584610 2.990525 1.547870 3.949082 2.561031 4.453628 0.000000 4.600441 8.013559 6.617794 3.023100 2.558971 2.556500 4.427479 1.547936 3.945982 1.548164 0.000000 3.825883 5.507609 5.008320 1.555812 2.599612 2.545955 2.489762 3.163549 3.103346 3.132404 3.745417 0.000000 3.064740 3.061468 4.646783 3.029497 2.567050 4.439474 2.564033 3.955875 1.554803 5.374744 5.123171 3.662462 0.000000 2.451355 3.095873 3.461570 2.575484 2.965108 3.929454 1.520592 4.445584 2.551408 5.148294 5.343882 3.070002 1.518975 0.000000 3.412566 2.505807 3.532882 3.683906 4.288535 4.959214 2.482332 5.715332 3.746853 6.243205 6.602119 3.794646 2.585500 1.371711 0.000000 1.398123 5.766327 1.252662 3.695367 4.378379 3.853073 2.483619 5.728697 4.911689 5.335118 5.836229 4.869669 4.107745 3.251362 3.761107 0.000000 4.717521 1.421911 4.705243 4.991716 5.376019 6.353089 3.893274 6.755236 4.491147 7.566433 7.806317 4.940848 3.231558 2.565070 1.448601 4.980211 0.000000 2.393155 6.731577 2.466325 4.818973 5.182802 4.772750 3.809502 6.430228 5.755682 6.099204 6.406415 6.163920 4.976194 4.462419 5.047369 1.515120 6.122558 0.000000 5.864992 2.285055 5.384727 6.198727 6.720241 7.488276 5.050444 8.078854 5.862757 8.738134 9.093460 5.994879 4.628430 3.869499 2.580471 5.899737 1.397316 7.035354 0.000000 6.947889 2.287528 6.662543 7.246162 7.536991 8.631990 6.188019 8.844983 6.453005 9.806280 10.000350 7.026602 5.234319 4.840534 3.721541 7.059342 2.296452 8.073592 1.442514 0.000000 6.638603 1.406777 6.806882 6.860285 6.871364 8.328972 5.937266 8.126326 5.620340 9.403695 9.391456 6.747733 4.451388 4.455712 3.656066 6.959008 2.273014 7.883847 2.270460 1.385095 0.000000 2.538053 5.804952 4.857369 2.155516 1.112511 2.724949 2.715688 2.154827 2.153373 3.297163 2.758436 3.518369 2.763036 3.236907 4.603884 3.900222 5.713795 4.423417 7.073116 7.891304 7.204744 0.000000 3.255606 7.279912 4.115322 2.193664 3.513121 1.109396 2.809651 3.993336 4.755982 2.192489 3.518395 2.735420 5.077733 4.261863 5.046775 3.908621 6.470551 4.958837 7.461231 8.709805 8.581074 3.742275 0.000000 2.419415 7.194644 4.031566 2.179890 2.802920 1.106951 2.731943 3.375967 4.208059 2.174350 2.828314 3.494814 4.542259 4.123663 5.211988 3.300855 6.613005 3.939709 7.775166 8.908991 8.573254 2.518492 1.781137 0.000000 2.123460 4.996876 2.347645 2.202392 3.515460 2.823295 1.106163 4.768731 3.987319 4.287057 5.079787 2.692763 3.513077 2.176659 2.572045 2.528185 4.009090 4.013318 4.938094 6.227303 6.220634 3.737236 2.622169 3.096839 0.000000 4.963921 7.053111 7.214520 3.533721 2.178439 3.976349 4.716601 1.108712 2.781036 3.518460 2.189739 4.163511 4.212393 5.019061 6.320252 6.346990 7.232704 6.878643 8.594324 9.225356 8.367239 2.486615 5.032869 4.184796 5.652391 0.000000 5.041568 6.816745 7.004693 2.883072 2.193731 3.427270 4.309949 1.109329 2.840040 2.874309 2.189107 2.874178 4.295230 4.700665 5.835102 6.396149 6.792232 7.261646 8.051137 8.784808 8.097462 3.085885 4.267812 4.087711 5.025986 1.774039 0.000000 4.388080 4.241600 6.120204 2.875808 2.191742 4.301621 3.427998 2.842720 1.108014 4.683332 4.285885 2.804633 2.194067 2.903323 3.852445 5.650169 4.459352 6.650598 5.741906 6.281551 5.483652 3.084404 5.006923 4.816101 4.264808 3.140508 2.655766 0.000000 4.333920 4.756261 6.403718 3.530795 2.179415 4.719354 3.970113 2.787431 1.108125 5.042742 4.212752 4.121013 2.181910 3.490446 4.654199 5.633552 5.226512 6.263051 6.597804 7.013180 6.016244 2.486742 5.646963 4.869366 5.023330 2.531242 3.143866 1.776150 0.000000 4.978312 8.160397 6.426783 2.891036 3.441768 2.193202 4.330396 2.872809 4.715397 1.108210 2.184795 2.844508 5.717565 5.421250 6.395755 6.025769 7.661171 6.953039 8.765570 9.824879 9.470373 4.026307 2.511245 3.094983 4.544634 3.883238 2.744210 4.683197 5.369192 0.000000 4.847995 9.024825 6.287852 3.533341 3.981222 2.181521 4.732587 3.517195 5.489286 1.107638 2.189078 4.122105 6.340619 6.050228 7.115137 5.728540 8.485499 6.339293 9.625320 10.747933 10.392819 4.090943 2.524899 2.478977 4.949239 4.352572 3.886122 5.778570 6.032946 1.773618 0.000000 4.404999 8.269775 6.498207 3.442172 2.838872 2.842008 4.604792 2.176653 4.244538 2.177818 1.109927 4.492976 5.259489 5.555290 6.868015 5.570042 8.089596 5.886484 9.406376 10.309506 9.668395 2.580255 3.848416 2.663696 5.318205 2.481287 3.094049 4.822269 4.382376 3.091040 2.480199 0.000000 5.707608 8.914370 7.698347 4.023927 3.519873 3.517054 5.486669 2.193707 4.762580 2.192684 1.107525 4.497688 6.066469 6.356885 7.596462 6.932708 8.760739 7.470281 10.040863 10.910989 10.269288 3.779771 4.359810 3.841445 6.100907 2.544666 2.499768 4.966706 4.903324 2.491526 2.544694 1.780383 0.000000 4.151813 4.619282 5.230307 2.221986 2.922170 3.523156 2.697566 3.650725 2.836888 4.161732 4.553166 1.103754 3.220258 2.687370 3.213708 5.165679 4.143165 6.501131 5.179033 6.105470 5.795436 3.886279 3.735730 4.357010 2.958351 4.488305 3.266858 2.286662 3.870510 3.873324 5.188300 5.272932 5.289266 0.000000 4.674354 6.311909 6.025189 2.212193 2.838209 2.853363 3.475801 2.819904 3.437598 2.850576 3.343663 1.102690 4.358454 4.037902 4.823633 5.801043 5.883035 7.006588 6.940806 7.887640 7.529213 3.847545 3.148064 3.882883 3.743321 3.818389 2.227010 2.990218 4.289421 2.274011 3.857253 4.282328 3.868334 1.783795 0.000000 4.106003 5.967914 4.797649 2.197441 3.552966 2.734534 2.767248 4.119829 4.127954 3.447789 4.418459 1.106869 4.452168 3.533388 3.974781 4.898796 5.165435 6.281641 6.040294 7.202462 7.132816 4.337996 2.455820 3.713687 2.506341 5.170954 3.843322 3.850653 5.178943 3.061214 4.252616 5.140943 5.143613 1.781898 1.782162 0.000000 4.066555 2.247517 5.382888 4.013141 3.522808 5.482975 3.506759 4.770285 2.201706 6.369288 6.062779 4.379785 1.099846 2.171808 2.741494 4.964728 2.854605 5.804796 4.189996 4.523401 3.560945 3.785766 6.077868 5.635950 4.330488 4.907352 4.969562 2.499292 2.551223 6.621844 7.369714 6.244987 6.941402 3.704990 5.034781 5.155192 0.000000 2.785129 3.636721 4.503427 3.465164 2.843049 4.638788 2.878040 4.240698 2.166559 5.613768 5.255544 4.438027 1.111268 2.137298 3.197388 3.746430 3.844432 4.308825 5.200697 5.775753 4.968396 2.583074 5.346111 4.472092 3.875832 4.359117 4.817993 3.084845 2.440466 6.145166 6.476675 5.154842 6.236574 4.179705 5.126130 5.191912 1.779791 0.000000 3.549341 3.429290 3.035167 3.901811 4.837237 4.946778 2.616146 6.225245 4.574151 6.317461 6.917486 3.919056 3.543598 2.113166 1.098980 3.605463 2.120877 5.003083 2.760611 4.125678 4.386560 5.140763 4.793291 5.223349 2.225458 6.955902 6.326612 4.650970 5.556906 6.431652 7.092223 7.199496 7.918804 3.505633 5.002025 3.788801 3.825005 4.074935 0.000000 2.849234 6.341338 3.021524 5.313638 5.458861 5.518217 4.210274 6.780542 5.769171 6.825325 6.953310 6.645896 4.812226 4.501929 5.023880 2.149387 5.895915 1.105501 6.796877 7.687525 7.419008 4.662904 5.811642 4.727088 4.551330 7.099744 7.623355 6.708851 6.158204 7.670227 7.166199 6.413560 8.021907 6.829621 7.510853 6.872563 5.496868 4.003755 5.139684 0.000000 2.512251 7.289813 3.287341 4.699384 4.880453 4.444885 4.018533 5.949140 5.646587 5.590354 5.767644 6.165951 5.131689 4.826414 5.643371 2.169440 6.787445 1.101495 7.818293 8.831741 8.521554 3.990060 4.783070 3.462870 4.377848 6.329018 6.873419 6.603120 6.049326 6.545672 5.739844 5.113246 6.783050 6.622225 6.877630 6.375733 6.050528 4.406391 5.689503 1.783763 0.000000 3.306035 7.515395 2.651742 5.650731 6.171542 5.444535 4.608531 7.383473 6.794472 6.780198 7.235057 6.920614 5.984989 5.324176 5.737960 2.152062 6.787966 1.100362 7.552740 8.641760 8.591466 5.446934 5.450249 4.611717 4.591147 7.884239 8.193399 7.647748 7.344205 7.618458 6.895706 6.708359 8.277852 7.298033 7.783578 6.894051 6.785652 5.363175 5.520095 1.789360 1.809713 0.000000 6.097388 3.335310 5.227015 6.478944 7.217813 7.632280 5.274901 8.576984 6.541527 8.937155 9.463507 6.214494 5.344351 4.337105 2.967150 5.952605 2.212292 7.141698 1.088658 2.268942 3.325065 7.570062 7.447147 7.935716 4.932019 9.193941 8.538094 6.416195 7.369917 8.933209 9.756463 9.791176 10.421878 5.496228 7.197527 6.063906 5.065026 5.899851 2.719010 7.009276 7.991357 7.523430 0.000000 7.975797 3.337319 7.527642 8.294466 8.617716 9.662925 7.223568 9.911766 7.524690 10.844287 11.069215 8.012818 6.319324 5.909260 4.743905 8.004545 3.349774 8.994461 2.270265 1.088170 2.209684 8.978716 9.691616 9.950494 7.193974 10.291864 9.818647 7.314843 8.066053 10.830847 11.779335 11.391733 11.971754 7.079162 8.862172 8.129464 5.583360 6.842654 5.030775 8.585836 9.798779 9.498382 2.749685 0.000000 7.349102 2.116658 7.710680 7.526747 7.338982 9.029088 6.709571 8.511130 5.966320 10.018573 9.858792 7.440769 4.902073 5.194534 4.577855 7.750629 3.274472 8.576354 3.349395 2.281003 1.086423 7.654772 9.374350 9.254463 7.105638 8.622379 8.476554 5.821831 6.179158 10.094837 11.034560 10.117762 10.690850 6.465404 8.137917 7.930188 3.885077 5.354863 5.394366 8.030109 9.153760 9.334171 4.387726 2.789108 0.000000 C18H24O3 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 0 264.19079999999985 AuxInfo=1/0/N:18,12,11,10,20,8,19,13,9,6,21,15,16,14,5,17,7,4,3,2,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:45OOO1CCCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s8s10;s4;s9;s7s13;s14;s1s3;s2s15;s16;s17;s19;s2s20;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4641565 0.1939142 0.1587017 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= 15225 NPrTT= 76758 LenC2= 13581 LenP2D= 43150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.03D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.314098740372 -924.318315752826 -0.004217012454 -924.590641089730 -0.272325336904 -923.494848400494 1.095792689236 -924.650692722492 -1.155844321998 -924.756168540730 -0.105475818237 -924.759507737029 -0.003339196300 -924.759787149255 -0.000279412226 -924.759852064945 -0.000064915690 -924.759863847223 -0.000011782278 -924.760232556244 -0.000368709021 -924.760236340465 -0.000003784221 -924.760233341647 0.000002998819 -924.760237103820 -0.000003762173 -924.760237271173 -0.000000167353 -924.760237275119 -0.000000003946 -924.760237275498 -0.000000000379 -924.760237275567 -0.000000000069 -924.760237275595 -0.000000000028 -924.760237276 19 9.200980084152e+02 -5.637827034648e+03 2.051407956142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 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= 790000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.90D+02 2.03D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.99D+02 2.83D+00. 135 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.25D-01 9.81D-02. 135 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.67D-04 1.42D-03. 69 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.98D-08 1.32D-05. 4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.24D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.26D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 615 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.570 7.994 179.423 -13.124 12.532 165.745 481.341 13.855 295.202 -54.557 43.991 320.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7179.900S 2018-04-15T07:54:28.000+02:00 -18.82598 -18.79604 -18.75371 -10.02481 -9.96079 -9.95464 -9.95107 -9.91150 -9.91086 -9.91022 -9.90817 -9.90694 -9.90471 -9.89061 -9.88717 -9.88602 -9.88552 -9.88544 -9.88408 -9.88281 -9.87907 -1.01196 -0.99638 -0.92123 -0.77577 -0.73988 -0.72974 -0.70436 -0.69838 -0.67952 -0.66820 -0.64345 -0.61449 -0.60550 -0.56183 -0.54208 -0.53703 -0.53060 -0.51587 -0.49507 -0.48228 -0.45820 -0.45366 -0.43619 -0.42438 -0.42280 -0.41051 -0.40128 -0.39892 -0.39148 -0.38470 -0.37828 -0.37118 -0.36747 -0.36725 -0.35892 -0.35783 -0.34593 -0.34469 -0.34154 -0.33008 -0.32528 -0.31914 -0.31227 -0.30513 -0.30069 -0.29633 -0.28980 -0.28577 -0.27826 -0.26433 -0.25677 -0.25304 -0.24748 -0.24371 -0.23810 -0.22121 -0.18250 -0.06575 -0.03892 0.00239 0.04905 0.06299 0.06883 0.08236 0.09553 0.10151 0.10293 0.10820 0.11192 0.11531 0.11897 0.12110 0.12637 0.12966 0.13382 0.13701 0.14430 0.14505 0.14749 0.15248 0.15614 0.15792 0.16201 0.16940 0.17448 0.18031 0.18293 0.18828 0.18958 0.19715 0.20134 0.20613 0.20807 0.21369 0.21529 0.21953 0.22632 0.23012 0.23290 0.23675 0.24220 0.24852 0.25687 0.25795 0.26271 0.26817 0.27686 0.28010 0.28625 0.29361 0.29767 0.30612 0.31140 0.31586 0.32171 0.32633 0.33144 0.33782 0.34773 0.35236 0.35659 0.36874 0.36931 0.37002 0.38550 0.39186 0.39851 0.40262 0.40891 0.41648 0.42047 0.43040 0.43686 0.43839 0.44664 0.45825 0.46961 0.47635 0.48583 0.48928 0.50464 0.51679 0.52716 0.53302 0.54393 0.54933 0.55751 0.57276 0.57583 0.58621 0.59328 0.59925 0.60340 0.61719 0.63395 0.65452 0.65923 0.66803 0.69772 0.73027 0.73154 0.73867 0.77551 0.78777 0.80175 0.81816 0.82850 0.83994 0.86098 0.86817 0.87819 0.90266 0.90807 0.91846 0.92116 0.93531 0.94849 0.96834 0.99023 0.99517 1.00704 1.02341 1.03922 1.04564 1.06080 1.07365 1.08957 1.10282 1.11034 1.11309 1.12698 1.13811 1.14034 1.15288 1.17137 1.18076 1.19543 1.20629 1.20783 1.21928 1.24084 1.24480 1.26873 1.31885 1.32417 1.36148 1.37299 1.38234 1.42358 1.44473 1.46489 1.48746 1.56470 1.67956 1.72791 1.81004 22.35437 22.38260 22.43567 22.48754 22.54520 22.58880 22.60630 22.61427 22.62168 22.64468 22.66445 22.67508 22.69377 22.71198 22.71473 22.72161 22.77131 22.79832 41.50826 41.53293 41.54196 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279752 -0.257934 -0.252948 0.336393 -0.042394 -0.482250 -0.368528 -0.466478 -0.487450 -0.418858 -0.407455 -0.813648 -0.598738 0.567445 -0.515795 0.306890 0.336489 -0.761880 -0.396296 -0.267424 -0.177677 0.218664 0.199228 0.223478 0.274933 0.194287 0.197952 0.216523 0.203073 0.204865 0.197111 0.191375 0.201441 0.241609 0.225023 0.214487 0.272255 0.215940 0.247712 0.248520 0.244290 0.244756 0.259186 0.252873 0.258706 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 O O O C C C C C C C C C C C C C C C C C C -0.279752 -0.257934 -0.252948 0.336393 0.176270 -0.059545 -0.093595 -0.074239 -0.067853 -0.016882 -0.014639 -0.132530 -0.110543 0.567445 -0.268083 0.306890 0.336489 -0.024313 -0.137109 -0.014552 0.081029 0.00000 1.09593150e-01 -4.30239719e-01 -4.22195738e-01 2.88569846e+02 7.99389610e+00 1.79423113e+02 -1.31238201e+01 1.25321521e+01 1.65744767e+02 -6.9929 -0.0003 0.0005 0.0008 2.9732 14.2389 30.0923 40.9153 45.3890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7124 40.8223 45.3575 49.2092 68.2539 73.4756 86.1479 116.7080 139.6655 159.7418 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