Gaussian 09 GINC-KIMIK2031 CBGUSER 000228315 EM64L-G09RevD.01 6-Jan-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 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,6,7,10,8,9,4,2,3,5,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8552.inp" -scrdir="/scratch/" chk=000228315.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 000228315 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 46 5 6 8 17 5 7 9 18 6 7 10 19 20 21 22 23 24 11 12 25 13 14 26 15 16 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4365 0.9787 1.5492 1.5393 1.5531 1.1165 1.5492 1.5393 1.5531 1.1165 1.5423 1.5423 1.555 1.1166 1.1165 1.106 1.1077 1.1077 1.106 1.5345 1.5361 1.1199 1.5361 1.5345 1.1199 1.5356 1.5356 1.1177 1.0948 1.0958 1.095 1.097 1.0954 1.0941 1.097 1.0954 1.0941 1.0948 1.0958 1.095 1.0953 1.0954 1.0955 1.0953 1.0954 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 5 5 5 5 6 6 8 5 5 5 7 7 9 6 6 6 7 7 10 1 1 1 2 2 3 2 2 2 4 4 21 3 3 3 4 4 23 2 2 2 11 11 12 3 3 3 13 13 14 4 4 4 15 15 16 8 8 8 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 9 9 9 37 37 38 10 10 10 40 40 41 10 10 10 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 46 6 8 17 8 17 17 7 9 18 9 18 18 7 10 19 10 19 19 2 3 20 3 20 20 4 21 22 21 22 22 4 23 24 23 24 24 11 12 25 12 25 25 13 14 26 14 26 26 15 16 27 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 110.4324 109.698 110.3497 107.9008 111.9175 108.5229 108.3398 109.6985 110.3504 107.9005 111.9157 108.5232 108.3405 109.7552 110.9468 108.4711 110.9493 108.4712 108.1651 110.9448 110.9455 101.2613 111.2648 111.0185 111.0185 111.5748 109.9664 109.5692 110.2866 109.5559 105.7181 111.575 109.568 109.9668 109.557 110.287 105.7172 111.8439 110.7862 107.7229 109.3419 108.8253 108.2216 110.7873 111.8428 107.7227 109.3419 108.2215 108.8257 111.3029 111.301 108.3401 109.1201 108.3411 108.3413 111.825 110.9622 111.6808 107.109 107.7208 107.3039 111.3273 111.0158 111.9583 106.9283 107.9552 107.4242 111.3273 111.0162 111.9585 106.9282 107.9551 107.424 111.8251 110.9625 111.6805 107.1093 107.7202 107.3041 111.6198 111.1128 111.7905 107.3133 107.522 107.2431 111.6196 111.1129 111.7903 107.3132 107.5217 107.2438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 46 46 46 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 9 9 9 18 18 18 5 5 5 9 9 9 18 18 18 5 5 5 7 7 7 18 18 18 7 7 7 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 7 7 7 19 19 19 2 2 2 12 12 12 25 25 25 2 2 2 11 11 11 25 25 25 3 3 3 14 14 14 26 26 26 3 3 3 13 13 13 26 26 26 4 4 4 16 16 16 27 27 27 4 4 4 15 15 15 27 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 3 20 1 3 20 1 3 20 1 3 20 4 21 22 4 21 22 4 21 22 11 12 25 11 12 25 11 12 25 1 2 20 1 2 20 1 2 20 4 23 24 4 23 24 4 23 24 13 14 26 13 14 26 13 14 26 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 15 16 27 15 16 27 15 16 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -62.1051 62.1116 -179.9967 67.0328 -57.002 178.8147 -56.7227 179.2425 55.0592 -174.9176 61.0476 -63.1357 57.1954 -65.5113 178.7004 -179.9719 57.3213 -58.4669 -60.4669 176.8263 61.0381 176.1523 -61.5831 56.6095 53.6904 175.9549 -65.8524 -65.9222 56.3423 174.535 -67.033 57.0015 -178.8152 56.721 -179.2446 -55.0612 174.9169 -61.0486 63.1347 -57.1943 -178.7 65.5133 179.973 58.4673 -57.3193 60.4681 -61.0376 -176.8242 61.5739 -176.1616 -56.6191 -175.9643 -53.6998 65.8427 -56.352 65.9126 -174.545 -57.2354 65.288 -178.7481 179.7903 -57.6863 58.2776 61.1169 -176.3597 -60.3958 57.2347 178.7467 -65.2896 -179.7926 -58.2805 57.6832 -61.1176 60.3945 176.3582 -179.8487 -57.8844 61.133 57.8689 179.8332 -61.1494 -60.9907 60.9736 179.991 -63.5706 176.9051 57.2302 173.3423 53.8181 -65.8568 55.3212 -64.203 176.1221 60.8591 179.8619 -60.0873 -175.428 -56.4252 63.6256 -57.0298 61.973 -177.9763 -60.8737 -179.8766 60.0726 175.414 56.4112 -63.6396 57.0155 -61.9874 177.9618 63.5647 -176.9105 -57.2353 -173.3477 -53.8229 65.8523 -55.3266 64.1983 -176.1265 59.2786 179.0264 -61.2002 -63.9415 55.8062 175.5797 178.2963 -61.9559 57.8175 -59.2986 -179.0462 61.1796 63.9227 -55.8249 -175.5991 -178.3153 61.9371 -57.8371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 12246 NPrTT= 59766 LenC2= 11441 LenP2D= 36939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.23D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00230 0.00267 0.00286 0.00295 0.00296 0.00310 0.00350 0.00361 0.00419 0.00443 0.00594 0.01206 0.01757 0.01882 0.03288 0.03315 0.03359 0.03384 0.03403 0.03541 0.04222 0.04316 0.04606 0.04619 0.04640 0.04710 0.04769 0.04781 0.04885 0.04928 0.05010 0.05074 0.05188 0.05315 0.05319 0.05323 0.05329 0.05389 0.05454 0.05527 0.05545 0.05548 0.05550 0.05554 0.05569 0.05599 0.05678 0.06017 0.07220 0.08298 0.08451 0.08518 0.09451 0.11299 0.13952 0.14602 0.14875 0.14961 0.15701 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16010 0.16013 0.16025 0.16077 0.16520 0.16655 0.16865 0.16960 0.17125 0.17511 0.17733 0.17889 0.20646 0.21635 0.24090 0.26188 0.26529 0.26873 0.27395 0.27745 0.28064 0.28119 0.28603 0.28783 0.28899 0.28911 0.28989 0.29360 0.30368 0.30803 0.31575 0.31613 0.31763 0.31808 0.31928 0.31991 0.32593 0.32897 0.33021 0.33053 0.33204 0.33300 0.34051 0.34149 0.34156 0.34169 0.34188 0.34192 0.34193 0.34194 0.34201 0.34204 0.34227 0.34241 0.34279 0.34342 0.34397 0.34536 0.34794 0.37496 0.51369 RFO step: Lambda=-1.05600047D-08. 1 2 0.00024494 0.00000003 0.00000005 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.80608 1.87263 2.93415 2.93413 2.95496 2.10613 2.93441 2.93441 2.95479 2.10618 2.93007 2.92979 2.95821 2.10637 2.08002 2.10544 2.08413 2.08418 2.10545 2.92869 2.92679 2.09754 2.92709 2.92883 2.09756 2.92896 2.92889 2.10350 2.08702 2.08993 2.09387 2.08496 2.09004 2.09435 2.08487 2.09001 2.09433 2.08699 2.08994 2.09387 2.09332 2.08984 2.08625 2.09333 2.08989 2.08625 1.88936 1.92588 1.96585 1.85189 1.95917 1.87976 1.87526 1.92616 1.96567 1.85187 1.95954 1.87971 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2.93440 2.95468 2.10618 2.93007 2.92980 2.95820 2.10637 2.08002 2.10545 2.08413 2.08419 2.10546 2.92871 2.92683 2.09754 2.92712 2.92885 2.09757 2.92898 2.92890 2.10350 2.08702 2.08992 2.09387 2.08496 2.09004 2.09436 2.08488 2.09001 2.09434 2.08699 2.08993 2.09387 2.09332 2.08984 2.08624 2.09333 2.08989 2.08625 1.88939 1.92590 1.96581 1.85189 1.95915 1.87976 1.87530 1.92622 1.96560 1.85185 1.95952 1.87972 1.87487 1.92055 1.95372 1.87991 1.95366 1.88013 1.87221 1.94694 1.94698 1.79377 1.95566 1.90642 1.90661 1.98134 1.91140 1.90181 1.90570 1.90999 1.84892 1.98116 1.90158 1.91133 1.91067 1.90567 1.84876 1.95142 1.96025 1.87253 1.91002 1.89368 1.87277 1.96035 1.95099 1.87291 1.91008 1.87272 1.89365 1.95906 1.95936 1.87081 1.90563 1.88282 1.88279 1.96775 1.92626 1.93263 1.87221 1.88377 1.87783 1.94899 1.92629 1.93996 1.87530 1.89341 1.87720 1.94885 1.92615 1.94004 1.87530 1.89348 1.87735 1.96769 1.92632 1.93245 1.87237 1.88369 1.87795 1.93179 1.92845 1.96360 1.87855 1.88408 1.87423 1.93194 1.92831 1.96330 1.87849 1.88407 1.87459 -1.10050 1.10136 -3.14104 1.23499 -0.96209 -3.07723 -0.96955 3.11655 1.00141 -3.01664 1.06946 -1.04568 0.95268 -1.18213 3.08598 -3.12224 1.02614 -0.98894 -1.06142 3.08695 1.07187 -3.01849 -0.86336 1.19043 1.07814 -3.04992 -0.99614 -0.98532 1.16981 -3.05959 -1.23512 0.96194 3.07697 0.97000 -3.11612 -1.00109 3.01643 -1.06969 1.04533 -0.95212 -3.08600 1.18247 3.12254 0.98866 -1.02605 1.06208 -1.07180 -3.08651 0.85944 3.01439 -1.19458 3.04657 -1.08167 0.99255 -1.17329 0.98166 3.05588 -0.92661 1.21135 -3.05537 -3.11078 -0.97281 1.04365 1.11841 -3.02681 -1.01035 0.92618 3.05501 -1.21155 3.11038 -1.04397 0.97265 -1.11871 1.01012 3.02675 -3.13510 -0.98065 1.08379 0.98232 3.13677 -1.08198 -1.07650 1.07795 -3.14080 -1.07806 3.11190 1.03449 3.02189 0.92867 -1.14874 0.98362 -1.10960 3.09617 1.16232 -3.03610 -0.95478 -2.94276 -0.85799 1.22333 -0.89133 1.19344 -3.00842 -1.16567 3.03293 0.95146 2.93986 0.85527 -1.22620 0.88845 -1.19613 3.00558 1.07889 -3.11086 -1.03338 -3.02121 -0.92777 1.14971 -0.98298 1.11046 -3.09525 0.99986 3.07903 -1.10961 -1.18440 0.89477 2.98931 3.05704 -1.14697 0.94757 -1.00125 -3.08036 1.10812 1.18283 -0.89627 -2.99098 -3.05859 1.14549 -0.94922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001175 0.000245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.879833e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 46 5 6 8 17 5 7 9 18 6 7 10 19 20 21 22 23 24 11 12 25 13 14 26 15 16 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4849 0.991 1.5527 1.5527 1.5637 1.1145 1.5528 1.5528 1.5636 1.1145 1.5505 1.5504 1.5654 1.1146 1.1007 1.1141 1.1029 1.1029 1.1142 1.5498 1.5488 1.11 1.549 1.5499 1.11 1.5499 1.5499 1.1131 1.1044 1.1059 1.108 1.1033 1.106 1.1083 1.1033 1.106 1.1083 1.1044 1.1059 1.108 1.1077 1.1059 1.104 1.1077 1.1059 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 5 5 5 5 6 6 8 5 5 5 7 7 9 6 6 6 7 7 10 1 1 1 2 2 3 2 2 2 4 4 21 3 3 3 4 4 23 2 2 2 11 11 12 3 3 3 13 13 14 4 4 4 15 15 16 8 8 8 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 9 9 9 37 37 38 10 10 10 40 40 41 10 10 10 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 46 6 8 17 8 17 17 7 9 18 9 18 18 7 10 19 10 19 19 2 3 20 3 20 20 4 21 22 21 22 22 4 23 24 23 24 24 11 12 25 12 25 25 13 14 26 14 26 26 15 16 27 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.2521 110.3449 112.6348 106.1052 112.2524 107.7024 107.4446 110.361 112.6247 106.1045 112.2732 107.6994 107.419 110.0383 111.941 107.7125 111.9365 107.7238 107.2684 111.5497 111.5518 102.7731 112.053 109.2303 109.2446 113.5196 109.5144 108.9659 109.1891 109.4367 105.9367 113.5082 108.9545 109.5095 109.4748 109.1881 105.9273 111.8077 112.3138 107.2875 109.4369 108.5009 107.3019 112.3214 111.7817 107.3091 109.4391 107.3 108.4983 112.2425 112.262 107.188 109.1856 107.8799 107.8788 112.7428 110.3684 110.7337 107.2684 107.9317 107.5906 111.6673 110.3701 111.1514 107.4468 108.4848 107.5551 111.6611 110.3612 111.1547 107.4466 108.489 107.5635 112.7386 110.372 110.723 107.278 107.9277 107.5975 110.6839 110.4928 112.5076 107.6321 107.9487 107.3844 110.6925 110.4848 112.491 107.6286 107.9486 107.4049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 46 46 46 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 9 9 9 18 18 18 5 5 5 9 9 9 18 18 18 5 5 5 7 7 7 18 18 18 7 7 7 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 7 7 7 19 19 19 2 2 2 12 12 12 25 25 25 2 2 2 11 11 11 25 25 25 3 3 3 14 14 14 26 26 26 3 3 3 13 13 13 26 26 26 4 4 4 16 16 16 27 27 27 4 4 4 15 15 15 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 3 20 1 3 20 1 3 20 1 3 20 4 21 22 4 21 22 4 21 22 11 12 25 11 12 25 11 12 25 1 2 20 1 2 20 1 2 20 4 23 24 4 23 24 4 23 24 13 14 26 13 14 26 13 14 26 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 15 16 27 15 16 27 15 16 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -63.0496 63.1075 -179.9622 70.7575 -55.1238 -176.3185 -55.5559 178.5628 57.3682 -172.8438 61.2749 -59.9198 54.5844 -67.7293 176.8142 -178.8881 58.7982 -56.6583 -60.8146 176.8717 61.4152 -172.9348 -49.4548 68.2178 61.783 -174.737 -57.0644 -56.4431 67.0369 -175.2905 -70.7611 55.119 176.3054 55.5848 -178.535 -57.3486 172.8359 -61.284 59.9024 -54.5607 -176.8234 67.7403 178.8966 56.6339 -58.8023 60.8443 -61.4184 -176.8547 49.2503 172.7193 -68.4379 174.5627 -61.9683 56.8745 -67.219 56.25 175.0928 -53.0983 69.3954 -175.0667 -178.2417 -55.748 59.7898 64.0733 -173.433 -57.8951 53.0777 175.0516 -69.4012 178.2237 -59.8024 55.7448 -64.0869 57.887 173.4342 -179.6374 -56.198 62.0872 56.2742 179.7136 -62.0013 -61.6872 61.7522 -179.9626 -61.7701 178.2978 59.27 173.1404 53.2082 -65.8196 56.3554 -63.5768 177.3954 66.5892 -173.9617 -54.7104 -168.6147 -49.1657 70.0857 -51.0749 68.3742 -172.3745 -66.7876 173.7735 54.5154 168.443 49.0041 -70.254 50.906 -68.5329 172.209 61.8121 -178.244 -59.2121 -173.1054 -53.1614 65.8704 -56.3228 63.6212 -177.347 57.3008 176.4281 -63.5632 -67.8456 51.2818 171.2905 175.1663 -65.7064 54.3023 -57.3769 -176.5002 63.4816 67.7582 -51.3652 -171.3833 -175.253 65.6237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:15,16,11,12,13,14,6,7,10,8,9,4,2,3,5,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460601 0.000000 2.460609 2.557485 0.000000 3.617640 2.548353 2.548351 0.000000 1.436513 1.549180 1.549176 2.971069 0.000000 3.007843 1.539311 2.970164 1.542291 2.525272 0.000000 3.007867 2.970170 1.539314 1.542282 2.525280 2.522950 0.000000 2.924173 1.553061 3.928998 3.934625 2.546627 2.562458 4.406290 0.000000 2.924179 3.929003 1.553057 3.934599 2.546631 4.406267 2.562430 5.092914 0.000000 4.760882 3.926018 3.926043 1.554971 4.405739 2.551730 2.551761 5.114141 5.114144 0.000000 4.326601 2.557338 5.113813 4.430753 3.918756 2.990228 5.318625 1.534460 6.434878 5.337915 0.000000 3.531727 2.542575 4.438279 5.089857 3.023253 3.916209 5.328384 1.536060 5.358435 6.430024 2.505067 0.000000 3.531563 4.438256 2.542581 5.089867 3.023179 5.328345 3.916200 5.358349 1.536051 6.430053 6.778888 5.174424 0.000000 4.326672 5.113794 2.557315 4.430749 3.918749 5.318627 2.990254 6.434864 1.534457 5.337995 7.668104 6.778894 2.505057 0.000000 5.761984 5.099913 4.428266 2.551684 5.325699 3.916778 3.004652 6.443582 5.364272 1.535627 6.752867 7.640995 6.740713 5.139409 0.000000 5.762093 4.428272 5.099886 2.551659 5.325724 3.004727 3.916779 5.364363 6.443548 1.535631 5.139435 6.740694 7.640977 6.752836 2.502227 0.000000 3.399452 1.116475 2.784088 2.781728 2.170195 2.169778 3.335373 2.179380 4.207486 4.215270 2.836761 2.738324 4.545263 5.248757 5.222750 4.572976 0.000000 3.399448 2.784088 1.116469 2.781741 2.170182 3.335382 2.169781 4.207470 2.179381 4.215309 5.248817 4.545209 2.738422 2.836660 4.573077 5.222663 2.543372 0.000000 4.318765 2.787121 2.787126 1.116595 3.346148 2.171790 2.171783 4.224124 4.224118 2.178831 4.596784 5.195324 5.195400 4.596746 2.785078 2.784902 2.553193 2.553218 0.000000 1.984094 2.210738 2.210734 4.003519 1.116523 3.507164 3.507170 2.768915 2.768937 5.484723 4.228311 2.628342 2.628269 4.228279 6.350347 6.350350 2.543870 2.543851 4.206226 0.000000 2.724551 2.180663 3.396423 2.187378 2.810749 1.105965 2.812836 2.787932 4.612446 2.780834 3.283033 4.232061 5.623872 5.577501 4.211480 3.332219 3.091789 4.037595 3.096254 3.821441 0.000000 4.005704 2.176826 3.976551 2.179271 3.489589 1.107660 3.485935 2.791514 5.463116 2.774908 2.604133 4.189457 6.321218 6.323436 4.201361 2.610799 2.504034 4.157347 2.501478 4.356994 1.764598 0.000000 4.005727 3.976554 2.176817 2.179279 3.489588 3.485948 1.107664 5.463135 2.791466 2.774990 6.323447 6.321230 4.189468 2.604131 2.610772 4.201339 4.157328 2.504019 2.501480 4.356986 3.820233 4.330198 0.000000 2.724605 3.396458 2.180670 2.187375 2.810781 2.812855 1.105966 4.612512 2.787886 2.780857 5.577495 5.623997 4.231984 3.283097 3.332005 4.211577 4.037613 3.091791 3.096251 3.821471 2.651238 3.820232 1.764590 0.000000 2.512583 2.173735 4.180069 4.242730 2.731353 2.832787 4.538775 1.119911 5.161389 5.273010 2.172051 2.165526 5.520914 6.552866 6.650223 5.635079 3.090810 4.714928 4.780749 3.031925 2.603870 3.202154 5.642506 4.471638 0.000000 2.512677 4.180117 2.173730 4.242629 2.731437 4.538727 2.832668 5.161476 1.119912 5.272897 6.552905 5.521180 2.165517 2.172054 5.634772 6.650154 4.714988 3.090813 4.780679 3.032086 4.471538 5.642458 3.201987 2.603708 4.984608 0.000000 4.550603 4.212369 4.212488 2.181954 4.544199 2.786872 2.787051 5.234549 5.234700 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3.089237 3.854207 2.716254 3.859290 1.769787 0.000000 2.710026 2.169960 4.294094 4.230217 2.873214 2.773108 4.608501 1.109969 5.373952 5.229261 2.173850 2.157158 5.645703 6.771622 6.649543 5.544291 3.076087 4.781308 4.772680 3.232969 2.545919 3.072760 5.703740 4.578908 0.000000 2.712939 4.295596 2.170181 4.229662 2.875265 4.608770 2.772348 5.376262 1.109982 5.228260 6.773377 5.651252 2.157283 2.173890 5.543491 6.648679 4.782372 3.075913 4.772221 3.235678 4.579209 5.703936 3.070641 2.545228 5.333755 0.000000 4.631268 4.239338 4.238671 2.172423 4.567928 2.808315 2.807416 5.272242 5.271618 1.113123 5.709876 6.648560 6.647255 5.711737 2.168121 2.168074 4.783124 4.782709 3.078837 5.663920 2.550996 3.174438 3.173727 2.549861 5.096323 5.094540 0.000000 4.784448 2.878859 5.376306 4.211090 4.353886 2.804493 5.310879 2.223729 6.816094 4.891207 1.104401 3.512150 7.296078 7.935427 6.356078 4.491487 3.160579 5.487077 4.395130 4.831380 3.070409 2.113319 6.255920 5.583297 2.526162 7.005921 5.084614 0.000000 5.109343 3.538377 6.086783 5.583580 4.776197 4.111767 6.411469 2.195019 7.362576 6.490780 1.105944 2.719802 7.486705 8.641716 7.938848 6.241843 3.770531 6.176773 5.733461 4.886523 4.301893 3.711972 7.417974 6.661768 2.538057 7.566512 6.628987 1.779876 0.000000 5.058917 2.830087 5.252428 4.671326 4.235324 3.473852 5.602094 2.201243 6.653309 5.714579 1.108026 2.829519 6.844754 7.736137 7.002156 5.461499 2.553590 5.062219 4.509787 4.359590 4.112123 2.999947 6.474778 6.128648 3.102394 7.083671 6.135537 1.789117 1.786479 0.000000 2.864400 2.909827 4.205405 5.386805 2.733981 4.303572 5.255289 2.208594 4.841098 6.756267 3.497930 1.103313 4.414246 6.310861 7.928189 7.335409 3.348324 4.495125 5.671431 2.149367 4.423812 4.829668 6.231156 5.412658 2.456819 5.014763 6.782363 4.375950 3.697437 3.877385 0.000000 4.277578 3.541038 5.543579 6.107775 4.058308 4.775143 6.383748 2.194197 6.437590 7.357127 2.688738 1.106002 6.107186 7.854608 8.678284 7.580399 3.818516 5.686198 6.295592 3.668650 4.934460 4.912859 7.397817 6.598503 2.552127 6.649053 7.436394 3.705337 2.408580 3.069166 1.781083 0.000000 4.029601 2.810194 4.470558 5.316021 3.233751 4.289291 5.506908 2.205852 5.403961 6.746993 2.872031 1.108282 5.020366 6.665058 7.878408 7.086087 2.640803 4.332397 5.259986 2.658116 4.796894 4.528600 6.390274 5.980230 3.091238 5.882847 7.043573 3.905365 3.177192 2.728289 1.794704 1.786327 0.000000 2.860463 4.206631 2.911558 5.387449 2.734522 5.254952 4.303863 4.841914 2.208623 6.756003 6.313626 4.418803 1.103266 3.497790 7.336164 7.928337 4.498483 3.352652 5.673921 2.152151 5.410337 6.231522 4.830232 4.421894 5.010274 2.455813 6.780163 6.914538 6.911692 6.502231 3.579453 5.335146 4.477960 0.000000 4.276886 5.542648 3.540916 6.107627 4.057525 6.382821 4.775493 6.436722 2.194212 7.357266 7.855068 6.108449 1.105984 2.687621 7.581555 8.678425 5.685265 3.818209 6.295697 3.667736 6.597404 7.396907 4.913198 4.934805 6.645083 2.553221 7.435662 8.382170 8.547240 7.943613 5.332646 7.062076 6.027239 1.781030 0.000000 4.022843 4.465031 2.809007 5.315043 3.227824 5.502825 4.289459 5.396944 2.206028 6.746762 6.660915 5.013294 1.108272 2.873754 7.088220 7.878011 4.328044 2.641383 5.260302 2.650293 5.975278 6.386320 4.530907 4.796056 5.872617 3.091232 7.041917 7.262289 7.395079 6.561151 4.464732 6.019572 4.685642 1.794705 1.786400 0.000000 4.787290 5.376749 2.878632 4.212686 4.354524 5.312455 2.806789 6.816961 2.223730 4.894298 7.936136 7.297522 3.512299 1.104388 4.495116 6.359038 5.485848 3.157703 4.395199 4.830974 5.586149 6.256903 2.114964 3.074968 7.006308 2.525922 5.087754 8.006513 8.911999 8.003098 6.913890 8.383092 7.266761 4.375642 3.704365 3.906870 0.000000 5.110761 6.086227 3.538085 5.584630 4.775868 6.411940 4.113509 7.362197 2.195132 6.493122 8.641845 7.487258 2.719703 1.105947 6.245274 7.941115 6.175012 3.768289 5.733678 4.885155 6.663072 7.418057 3.713603 4.305047 7.564675 2.538444 6.630979 8.911290 9.523406 8.693028 6.909379 8.546941 7.399980 3.696369 2.407127 3.178985 1.779978 0.000000 5.058262 5.249865 2.828968 4.672024 4.233066 5.601252 3.475668 6.650522 2.201172 5.717023 7.734509 6.841583 2.830003 1.108029 5.465519 7.004571 5.058429 2.550095 4.509765 4.355941 6.128553 6.473469 3.003192 4.114933 7.079882 3.102330 6.137500 8.001394 8.691150 7.598202 6.495336 7.940300 6.561687 3.878112 3.067811 2.730583 1.789063 1.786562 0.000000 6.339454 5.321011 4.619083 2.823286 5.606574 4.266353 3.364121 6.724726 5.583546 2.200516 7.004205 7.885063 6.953242 5.308454 1.107737 2.842149 5.216958 4.517725 2.594250 6.499977 4.784874 4.457758 2.853579 3.941364 7.023950 5.905184 3.097747 6.529747 8.085171 6.935084 8.118110 8.824680 7.845104 7.498730 7.664791 6.990876 4.578349 6.292098 5.247401 0.000000 6.783376 6.110306 5.580101 3.545109 6.405439 4.772277 4.081520 7.359399 6.456451 2.196697 7.619470 8.677652 7.938103 6.287425 1.105897 2.702593 6.281652 5.780383 3.798496 7.425827 4.915826 4.922527 3.716703 4.198359 7.410052 6.484992 2.546679 6.962791 8.626497 7.767137 8.871610 9.542533 8.840726 8.371921 8.606562 8.179050 5.408671 7.179415 6.487824 1.786681 0.000000 5.662924 5.390589 4.215220 2.898889 5.288568 4.331556 2.761126 6.796575 4.843908 2.220625 7.389035 7.928429 6.361159 4.562098 1.103994 3.506317 5.594335 4.503433 3.254611 6.253999 4.501075 4.854413 2.141178 2.889819 6.865579 4.872694 2.501515 6.953897 8.428326 7.542674 7.941354 8.894822 8.063930 6.882656 6.940005 6.669879 3.645757 5.415085 4.859662 1.788748 1.780836 0.000000 6.339734 4.619789 5.322394 2.824363 5.607450 3.364606 4.267404 5.583373 6.726310 2.200598 5.306493 6.952132 7.887071 7.007005 2.841514 1.107743 4.518850 5.219015 2.596113 6.500980 3.941263 2.853018 4.459793 4.785317 5.906682 7.024355 3.097835 4.576536 6.289937 5.244432 7.497665 7.664328 6.988712 8.120862 8.826298 7.846801 6.532708 8.087996 6.938164 2.710788 3.116396 3.883582 0.000000 6.782126 5.579772 6.110270 3.545282 6.404932 4.081136 4.772077 6.455234 7.359575 2.196581 6.283654 7.936608 8.677645 7.622173 2.703099 1.105922 5.780563 6.282396 3.799514 7.425431 4.197244 3.715822 4.923491 4.914857 6.485435 7.408632 2.545958 5.404336 7.175254 6.483336 8.371298 8.605063 8.176807 8.871093 9.542652 8.840743 6.966311 8.629292 7.770491 3.118373 2.407377 3.704644 1.786666 0.000000 5.660664 4.213928 5.389426 2.898329 5.286953 2.759932 4.330553 4.841836 6.795479 2.220388 4.557445 6.358571 7.926553 7.389859 3.506309 1.103998 4.502707 5.593893 3.254686 6.252406 2.888005 2.139813 4.854453 4.499561 4.872749 6.863896 2.501775 3.640736 5.410294 4.853975 6.881169 6.937610 6.666040 7.939659 8.893327 8.060804 6.955930 8.429227 7.543263 3.883712 3.704777 4.383629 1.788754 1.781093 0.000000 0.990952 2.708382 2.708966 3.299790 2.026988 2.765394 2.766442 3.313686 3.314812 4.203570 4.635326 4.076380 4.074295 4.638367 5.254771 5.253481 3.715478 3.715953 4.194425 2.866087 2.233050 3.770247 3.771390 2.234508 2.859606 2.862691 3.804901 4.703164 5.310541 5.288996 3.684415 4.886115 4.733667 3.680659 4.886441 4.728719 4.708144 5.313970 5.290390 5.839679 6.065490 5.039010 5.839418 6.063745 5.036122 0.000000 0.4701836 0.4425948 0.2472436 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= 215 215 215 216 216 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 12246 NPrTT= 59766 LenC2= 11389 LenP2D= 36680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.25D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -663.397237993772 -663.549793553168 -0.152555559396 -663.885801150393 -0.336007597226 -663.887347560839 -0.001546410445 -663.891897416264 -0.004549855425 -663.891979792325 -0.000082376060 -663.891988105653 -0.000008313328 -663.891489712896 0.000498392757 -663.891490495063 -0.000000782167 -663.891490482659 0.000000012404 -663.891490605369 -0.000000122710 -663.891490605901 -0.000000000532 -663.891490606144 -0.000000000243 -663.891490606140 0.000000000004 -663.891490606120 0.000000000020 -663.891490606 15 6.607732800988e+02 -4.066095496580e+03 1.479319865388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063507. IVT= 166482 IEndB= 166482 NGot= 939524096 MDV= 643857410 LenX= 643857410 LenY= 643808569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.82790569e-01 -9.07404153e-03 2.76638291e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012594756 0.000253731 -0.022838832 -0.005737392 -0.004056765 -0.000877994 -0.005509799 0.004253099 -0.000838305 0.004519388 -0.000002328 -0.008603683 -0.003863353 -0.000085454 0.020344550 0.002622319 -0.002031832 0.009765562 0.002820881 0.001829586 0.009817019 -0.000951004 -0.000924845 -0.001790010 -0.000993709 0.000946175 -0.001764023 0.000968375 -0.000020190 0.002085963 0.001238564 -0.001888209 -0.004049538 -0.004233706 0.001482496 -0.005849913 -0.004279058 -0.001331507 -0.005842085 0.001284273 0.001899830 -0.004041147 0.001078217 0.003088991 -0.004346225 0.001009876 -0.003076819 -0.004380995 -0.000084894 0.000184374 -0.002453324 -0.000071497 -0.000144681 -0.002446562 0.000213089 -0.000000505 -0.002252184 0.012259518 -0.000159914 0.003055556 0.000962014 0.000416581 -0.004499621 -0.002949700 0.003233354 -0.000259055 -0.003080966 -0.003226843 -0.000312244 0.000965426 -0.000376488 -0.004503965 0.000564280 0.000180888 0.006488450 0.000534591 -0.000273060 0.006463476 -0.000973526 0.000008000 0.003348736 0.005174494 -0.001807553 -0.002918719 -0.004204798 -0.005015522 -0.001946766 0.001164649 0.000556287 0.008370994 -0.003774463 0.002326474 -0.000836419 -0.003156282 -0.005853236 -0.002154971 0.002141077 0.000068685 0.008618470 -0.003793771 -0.002235290 -0.000867948 -0.003021560 0.005941854 -0.002103397 0.002138023 -0.000193601 0.008619847 0.005217627 0.001695987 -0.002898904 -0.004065387 0.005137632 -0.001906796 0.001142917 -0.000668294 0.008365974 -0.000556319 -0.000917110 0.007907340 0.006510124 -0.000624428 -0.002558209 -0.000634422 0.005256782 -0.002023364 -0.000529475 0.000856624 0.007921269 0.006519347 0.000511926 -0.002546120 -0.000754404 -0.005132434 -0.002070832 0.008765173 -0.000082450 -0.004391056 0.022838832 0.004734859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -663.899320993628 -663.899390852990 -0.000069859363 -663.899388192218 0.000002660772 -663.899391691871 -0.000003499653 -663.899121954406 0.000269737465 -663.899122483533 -0.000000529127 -663.899122479695 0.000000003838 -663.899122492025 -0.000000012330 -663.899122492476 -0.000000000451 -663.899122492568 -0.000000000093 -663.899122492599 -0.000000000031 -663.899122493 11 6.601687219987e+02 -4.036897402274e+03 1.465121699377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063507. IVT= 166482 IEndB= 166482 NGot= 939524096 MDV= 643857410 LenX= 643857410 LenY= 643808569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.747497 -9.932198 -9.900324 -9.896770 -9.893482 -9.893466 -9.892537 -9.892530 -9.886376 -9.886353 -9.879408 -9.879393 -9.875250 -9.875243 -9.870629 -9.870600 -0.913848 -0.758787 -0.722833 -0.722405 -0.682662 -0.647500 -0.643532 -0.609613 -0.603944 -0.603726 -0.556385 -0.551691 -0.519173 -0.493913 -0.488116 -0.482806 -0.441541 -0.410817 -0.409244 -0.400540 -0.386652 -0.379087 -0.378535 -0.375179 -0.373346 -0.369780 -0.346310 -0.340194 -0.337656 -0.331567 -0.327234 -0.324463 -0.310378 -0.309061 -0.308062 -0.307324 -0.301804 -0.287032 -0.285377 -0.279870 -0.275728 -0.274015 -0.269105 -0.267700 -0.261933 -0.249517 -0.237954 -0.204918 0.034881 0.074530 0.087190 0.094101 0.094185 0.101778 0.106468 0.109884 0.116582 0.122462 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1.168994 1.190336 1.196537 1.202245 1.205048 1.207971 1.256373 1.276098 1.278510 1.298376 1.321401 1.343670 1.364196 1.426765 1.440548 1.566923 1.567654 1.576322 1.785780 22.450314 22.548467 22.570058 22.599491 22.639589 22.642289 22.652825 22.655558 22.659651 22.687477 22.690342 22.696970 22.706291 22.751969 22.757066 41.552449 29.118177 15.958469 15.959687 15.958482 15.956997 15.957948 15.959370 15.959514 15.956026 15.956668 15.956178 15.957472 15.956809 15.956943 15.956711 15.956746 2.499724 1.357534 1.358213 1.322818 1.365570 1.397731 1.485999 1.349162 1.339793 1.344719 1.457024 1.409909 1.385650 1.225327 1.276033 1.263937 1.038061 1.184001 1.027657 1.115828 0.974133 1.083092 1.051112 0.992139 1.105288 0.984425 1.321132 1.059708 1.080268 1.025415 1.029284 1.044490 1.253081 1.174927 1.211374 1.196821 1.142393 1.315496 1.272133 1.307037 1.386236 1.244393 1.115367 1.171624 1.630924 1.527164 1.550903 2.147118 1.373025 1.050437 1.103970 1.105114 1.148670 1.101648 1.114223 1.267814 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2.631421 2.756478 2.694298 2.644339 2.613137 2.808713 2.767032 2.661108 2.709882 2.709838 2.782919 2.623802 2.847572 2.858179 2.747447 2.902760 2.885628 3.249195 3.120918 3.128459 4.907403 57.419792 57.414617 57.413874 57.407304 57.402749 57.399045 57.402787 57.408337 57.398428 57.383366 57.380435 57.382747 57.368611 57.394411 57.393025 105.845950 6.601687219987D+02 PT4130S Sat Jan 6 21:16:22 2018 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.423869 -0.054120 -0.054200 0.012798 -0.253170 -0.605189 -0.605212 -0.016918 -0.016852 -0.041896 -0.765183 -0.763859 -0.763900 -0.765185 -0.757312 -0.757264 0.206191 0.206213 0.206357 0.238810 0.196828 0.236968 0.236993 0.196853 0.224517 0.224527 0.200488 0.226090 0.216252 0.209785 0.235645 0.214987 0.206874 0.235666 0.214975 0.206875 0.226086 0.216253 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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 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 -18.74750 -9.93220 -9.90032 -9.89677 -9.89348 -9.89347 -9.89254 -9.89253 -9.88638 -9.88635 -9.87941 -9.87939 -9.87525 -9.87524 -9.87063 -9.87060 -0.91385 -0.75879 -0.72283 -0.72241 -0.68266 -0.64750 -0.64353 -0.60961 -0.60394 -0.60373 -0.55638 -0.55169 -0.51917 -0.49391 -0.48812 -0.48281 -0.44154 -0.41082 -0.40924 -0.40054 -0.38665 -0.37909 -0.37853 -0.37518 -0.37335 -0.36978 -0.34631 -0.34019 -0.33766 -0.33157 -0.32723 -0.32446 -0.31038 -0.30906 -0.30806 -0.30732 -0.30180 -0.28703 -0.28538 -0.27987 -0.27573 -0.27402 -0.26910 -0.26770 -0.26193 -0.24952 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-0.00307 0.00091 0.09907 -0.48475 -0.00268 0.01092 0.00202 -0.34676 0.13201 0.00433 -0.48830 -0.00035 0.47246 -0.10463 -0.00135 0.32920 -0.00182 0.26548 -0.02721 -0.15305 0.24171 -0.00034 -0.22647 -0.00577 -0.74996 -0.10666 -0.00251 -0.01485 0.00077 0.27248 0.67758 -0.00528 -0.00054 0.58142 0.08936 -0.00874 -1.10018 -0.00021 0.05744 0.71530 -0.05768 -0.00223 1.59158 0.00607 -0.43292 0.54820 -0.21836 -0.00222 -0.27165 -0.00236 -0.49150 0.00610 0.00371 0.34747 -0.00137 -0.00401 -0.61375 -0.18093 0.07525 0.00239 0.00455 0.11089 -0.00051 -0.37635 -0.01480 -0.94176 0.28462 -0.01413 -0.41907 -0.33372 0.01011 -0.00118 -0.19588 -0.14376 0.00000 0.41546 -0.00196 0.66075 -0.00760 0.14803 0.08848 0.01445 -0.01287 -0.00003 -0.01141 0.00854 0.00000 -0.00118 0.00001 -0.00012 -0.00252 -0.01995 0.00011 -0.00398 0.00004 0.00304 -0.02718 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13236 0.85944 0.94481 0.92098 1.10277 1.34889 0.98107 0.33954 0.54930 0.26407 1.17435 0.81397 0.71795 0.60629 0.85641 0.86226 0.89178 -0.00471 -0.00541 0.13664 1.17435 0.81397 0.71796 0.60626 0.85613 0.86248 0.89174 -0.00491 -0.00473 0.13641 1.17435 0.81403 0.71964 0.58039 0.85960 0.85409 0.89029 0.00244 -0.01466 0.10909 1.17445 0.81387 0.72966 0.67025 0.94564 0.89952 0.69085 0.23261 0.05650 0.03291 1.17428 0.81408 0.71771 0.66510 0.87363 0.89694 0.89188 0.13024 0.19016 0.22105 1.17428 0.81408 0.71772 0.66499 0.87439 0.89583 0.89220 0.13309 0.18658 0.22190 1.17435 0.81411 0.72249 0.56137 0.84992 0.84552 0.90657 -0.01004 0.03397 0.12287 1.17435 0.81411 0.72250 0.56134 0.84992 0.84558 0.90641 -0.01117 0.03631 0.12201 1.17437 0.81411 0.72309 0.56497 0.85419 0.84868 0.89396 0.05096 -0.01708 0.13502 1.17427 0.81429 0.72427 0.70259 0.91164 0.88390 0.90442 0.22420 0.18009 0.22052 1.17426 0.81429 0.72355 0.71102 0.87273 0.92220 0.90871 0.15941 0.24196 0.23449 1.17426 0.81429 0.72355 0.71113 0.87282 0.92186 0.90894 0.15938 0.24148 0.23512 1.17427 0.81429 0.72430 0.70243 0.91102 0.88489 0.90401 0.22307 0.18204 0.21970 1.17426 0.81429 0.72401 0.70450 0.90174 0.89012 0.90970 0.21031 0.18201 0.23155 1.17426 0.81429 0.72400 0.70454 0.90281 0.88880 0.90996 0.21207 0.17963 0.23215 0.51326 0.29680 0.51326 0.29681 0.51471 0.28807 0.52485 0.21162 0.51287 0.30221 0.51878 0.24945 0.51876 0.24947 0.51285 0.30219 0.51533 0.27084 0.51535 0.27084 0.51629 0.28714 0.51422 0.26704 0.51120 0.27582 0.51037 0.28518 0.51290 0.23531 0.51129 0.28094 0.51070 0.28818 0.51289 0.23508 0.51131 0.28098 0.51072 0.28811 0.51422 0.26713 0.51120 0.27582 0.51037 0.28519 0.51008 0.28228 0.51114 0.27849 0.51411 0.25945 0.51008 0.28228 0.51113 0.27850 0.51412 0.25945 0.49103 0.18647 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.443236 -0.049522 -0.049656 0.010738 -0.246269 -0.575077 -0.575058 -0.021130 -0.021370 -0.042259 -0.740184 -0.762622 -0.762821 -0.739997 -0.742501 -0.742516 0.189934 0.189926 0.197218 0.263536 0.184921 0.231769 0.231772 0.184956 0.213829 0.213815 0.196569 0.218740 0.212987 0.204458 0.251784 0.207766 0.201114 0.252030 0.207709 0.201171 0.218653 0.212985 0.204444 0.207639 0.210375 0.226432 0.207644 0.210374 0.226432 0.322503 0.00000 7.00199647e-01 -9.67000262e-03 2.87359482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7797 -0.0246 0.7304 1.9239 -108.3313 -104.5942 -103.1885 0.0889 -4.3619 0.0525 -2.9600 0.7772 2.1828 0.0889 -4.3619 0.0525 15.5050 -3.8906 -7.6409 -4.7206 -1.7385 4.2930 9.0359 -1.5303 -8.2131 -0.2697 -3196.6142 -3033.4841 -338.9480 1.4337 12.8995 0.6383 -7.0627 29.4112 -6.8206 -1034.5858 -610.5575 -573.4622 -1.5889 19.4963 0.6651 0 -663.8991225 4.44E-9 8.81E-6 -2.2006827,0.5777922,1.6228905,0.0660708,-3.242948,0.0390548 C01 [X(C15H30O1)] 0.7001996 -0.00967 0.2873595 @ 0.000007019 -0.000001134 0.000024463 -0.000002399 -0.000023741 0.000000890 -0.000002651 0.000027706 0.000000760 0.000008512 -0.000000985 0.000000648 -0.000027435 0.000003418 -0.000044606 -0.000008106 -0.000001583 0.000010320 -0.000007847 -0.000001139 0.000011028 0.000013723 0.000022075 -0.000004746 0.000017130 -0.000023852 -0.000005299 -0.000012391 -0.000000382 0.000012021 0.000002656 -0.000005507 -0.000003873 -0.000006962 0.000001366 -0.000008832 0.000002275 -0.000002779 -0.000007772 0.000005348 0.000008014 -0.000005175 0.000010880 0.000001583 0.000010432 0.000008581 -0.000004364 0.000010574 -0.000004876 0.000002653 0.000000242 -0.000004976 -0.000002696 -0.000002735 -0.000006050 -0.000001457 0.000005155 0.000002399 0.000007442 -0.000000093 0.000005989 -0.000001613 -0.000000053 0.000000834 -0.000000619 0.000004668 0.000001658 -0.000003768 0.000005970 0.000007929 0.000001003 -0.000002825 0.000001617 -0.000001085 -0.000005175 0.000003376 0.000001178 -0.000005543 0.000009093 -0.000001840 0.000008216 -0.000000091 -0.000001100 0.000001385 -0.000004178 0.000004271 -0.000006193 -0.000007737 0.000004629 -0.000000642 -0.000002607 -0.000000514 -0.000011849 0.000000888 0.000000952 -0.000011635 -0.000007100 0.000004380 -0.000005715 0.000000403 -0.000000905 -0.000012715 0.000002036 0.000003553 -0.000013226 -0.000006609 -0.000002023 -0.000006913 0.000000015 0.000004397 0.000001962 0.000000068 -0.000003033 -0.000005884 -0.000003701 -0.000003336 -0.000001625 -0.000004201 -0.000002675 0.000013304 0.000003038 -0.000004821 0.000014274 0.000001394 -0.000004017 0.000007891 -0.000005597 -0.000000293 0.000013266 0.000001665 0.000000571 0.000014449 -0.000001722 0.000000465 0.000008146 0.000008706 0.000001604 -0.000006939 196.15989999999994 AuxInfo=1/0/N:15,16,11,12,13,14,6,7,10,8,9,4,2,3,5,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000228315 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,6,7,10,8,9,4,2,3,5,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8137.inp" -scrdir="/scratch/" chk=000228315-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 000228315 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000033 0.032643 0.007253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.595597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.7078701143 220 504 220 64 64 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 46 46 46 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,11,12,13,14,6,7,10,8,9,4,2,3,5,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.511879 0.000000 2.512026 2.575388 0.000000 3.725556 2.595453 2.595288 0.000000 1.484913 1.552686 1.552824 3.015414 0.000000 3.108093 1.552674 2.992174 1.550525 2.549112 0.000000 3.108673 2.992585 1.552824 1.550379 2.549596 2.540707 0.000000 3.004183 1.563694 3.975085 3.983401 2.593218 2.587424 4.457925 0.000000 3.004373 3.974865 1.563607 3.983391 2.593108 4.457519 2.587791 5.185790 0.000000 4.872497 3.982230 3.982111 1.565418 4.457562 2.582349 2.582160 5.169161 5.169350 0.000000 4.485463 2.578290 5.149251 4.523227 3.963345 3.101443 5.405555 1.549798 6.511920 5.483911 0.000000 3.417233 2.585136 4.455157 5.179348 2.999299 3.965441 5.358685 1.548790 5.376352 6.518732 2.529451 0.000000 3.414084 4.453670 2.585313 5.179271 2.997464 5.357168 3.965805 5.374410 1.548952 6.518736 6.768115 5.109294 0.000000 4.486605 5.148585 2.577880 4.524247 3.962874 5.405918 3.103286 6.511403 1.549870 5.486161 7.713339 6.768262 2.529677 0.000000 5.888557 5.181535 4.510286 2.586444 5.400452 3.964086 3.048822 6.523378 5.427626 1.549940 6.894967 7.764128 6.883517 5.299506 0.000000 5.887733 4.510111 5.181614 2.586707 5.400164 3.048618 3.964065 5.426700 6.523646 1.549902 5.296277 6.882161 7.764209 6.897165 2.526542 0.000000 3.432741 1.114516 2.777420 2.824557 2.147805 2.169175 3.330315 2.175359 4.214496 4.276337 2.761882 2.859059 4.584270 5.195762 5.311990 4.676792 0.000000 3.432867 2.777528 1.114540 2.824588 2.147932 3.330193 2.169285 4.214902 2.174959 4.276404 5.197589 4.584855 2.860412 2.759385 4.676610 5.312692 2.513093 0.000000 4.436230 2.851106 2.851155 1.114641 3.405936 2.167527 2.167550 4.277664 4.277810 2.174600 4.630239 5.349554 5.350444 4.630447 2.812087 2.812969 2.624802 2.625039 0.000000 2.034509 2.179031 2.179337 4.009991 1.100700 3.499496 3.500019 2.807276 2.807222 5.504746 4.206063 2.603190 2.601325 4.204607 6.391545 6.391327 2.461512 2.461734 4.219208 0.000000 2.838373 2.192681 3.435360 2.186567 2.852724 1.114149 2.853508 2.820974 4.694985 2.784596 3.463138 4.230380 5.635486 5.741254 4.235647 3.327635 3.095365 4.050535 3.089237 3.853614 0.000000 4.096911 2.177202 3.986406 2.181406 3.499504 1.102873 3.495415 2.790946 5.499528 2.816475 2.702339 4.260298 6.346077 6.380529 4.253319 2.674175 2.493590 4.135265 2.475417 4.328018 1.769869 0.000000 4.097368 3.986857 2.177207 2.181792 3.499848 3.495773 1.102903 5.499993 2.791068 2.816960 6.380574 6.347360 4.261314 2.704310 2.675024 4.254314 4.135439 2.493556 2.476006 4.328374 3.859605 4.330612 0.000000 2.839139 3.435862 2.192756 2.186433 2.853267 2.853519 1.114156 4.695448 2.821413 2.784339 5.740128 5.637840 4.229841 3.466263 3.328366 4.235083 4.050741 3.095425 3.089237 3.854207 2.716254 3.859291 1.769788 0.000000 2.710026 2.169960 4.294094 4.230217 2.873214 2.773108 4.608501 1.109969 5.373952 5.229261 2.173850 2.157157 5.645703 6.771622 6.649544 5.544291 3.076087 4.781309 4.772679 3.232969 2.545920 3.072760 5.703740 4.578909 0.000000 2.712939 4.295596 2.170181 4.229663 2.875265 4.608770 2.772348 5.376261 1.109983 5.228260 6.773377 5.651252 2.157283 2.173890 5.543491 6.648679 4.782372 3.075913 4.772221 3.235678 4.579209 5.703936 3.070641 2.545228 5.333755 0.000000 4.631269 4.239339 4.238672 2.172423 4.567929 2.808316 2.807416 5.272242 5.271618 1.113123 5.709876 6.648560 6.647255 5.711737 2.168122 2.168074 4.783125 4.782709 3.078837 5.663921 2.550996 3.174438 3.173728 2.549862 5.096324 5.094540 0.000000 4.784448 2.878860 5.376306 4.211089 4.353885 2.804493 5.310879 2.223728 6.816094 4.891207 1.104401 3.512149 7.296078 7.935427 6.356079 4.491487 3.160579 5.487077 4.395129 4.831380 3.070409 2.113319 6.255920 5.583297 2.526161 7.005920 5.084614 0.000000 5.109343 3.538377 6.086782 5.583579 4.776197 4.111766 6.411469 2.195020 7.362576 6.490779 1.105943 2.719802 7.486706 8.641716 7.938848 6.241842 3.770531 6.176773 5.733460 4.886523 4.301892 3.711971 7.417974 6.661768 2.538057 7.566511 6.628987 1.779876 0.000000 5.058917 2.830088 5.252428 4.671326 4.235324 3.473852 5.602095 2.201244 6.653309 5.714579 1.108027 2.829519 6.844755 7.736138 7.002157 5.461499 2.553590 5.062220 4.509787 4.359591 4.112123 2.999947 6.474778 6.128649 3.102394 7.083672 6.135538 1.789117 1.786479 0.000000 2.864400 2.909827 4.205404 5.386806 2.733981 4.303572 5.255289 2.208595 4.841098 6.756267 3.497930 1.103313 4.414246 6.310861 7.928189 7.335409 3.348325 4.495125 5.671430 2.149367 4.423812 4.829668 6.231155 5.412658 2.456820 5.014762 6.782363 4.375950 3.697437 3.877386 0.000000 4.277578 3.541037 5.543579 6.107775 4.058308 4.775142 6.383748 2.194197 6.437590 7.357127 2.688738 1.106002 6.107186 7.854608 8.678283 7.580398 3.818516 5.686198 6.295591 3.668650 4.934460 4.912859 7.397816 6.598503 2.552126 6.649053 7.436395 3.705336 2.408580 3.069166 1.781084 0.000000 4.029601 2.810194 4.470558 5.316021 3.233751 4.289290 5.506908 2.205852 5.403961 6.746992 2.872032 1.108283 5.020366 6.665059 7.878408 7.086086 2.640804 4.332398 5.259985 2.658116 4.796893 4.528600 6.390274 5.980231 3.091237 5.882846 7.043574 3.905365 3.177192 2.728290 1.794704 1.786327 0.000000 2.860462 4.206630 2.911557 5.387449 2.734522 5.254952 4.303862 4.841914 2.208623 6.756002 6.313626 4.418803 1.103266 3.497789 7.336163 7.928336 4.498483 3.352652 5.673921 2.152151 5.410336 6.231522 4.830231 4.421894 5.010274 2.455812 6.780163 6.914537 6.911692 6.502231 3.579453 5.335147 4.477960 0.000000 4.276885 5.542647 3.540916 6.107627 4.057525 6.382821 4.775493 6.436722 2.194212 7.357266 7.855069 6.108449 1.105983 2.687621 7.581555 8.678424 5.685265 3.818209 6.295697 3.667736 6.597403 7.396907 4.913198 4.934804 6.645083 2.553221 7.435662 8.382169 8.547240 7.943614 5.332646 7.062076 6.027239 1.781030 0.000000 4.022842 4.465030 2.809007 5.315043 3.227824 5.502825 4.289459 5.396944 2.206028 6.746761 6.660916 5.013294 1.108271 2.873754 7.088220 7.878011 4.328044 2.641383 5.260302 2.650293 5.975277 6.386321 4.530907 4.796056 5.872617 3.091231 7.041917 7.262289 7.395079 6.561152 4.464731 6.019572 4.685642 1.794705 1.786399 0.000000 4.787289 5.376749 2.878632 4.212686 4.354524 5.312455 2.806788 6.816961 2.223729 4.894297 7.936136 7.297522 3.512299 1.104388 4.495116 6.359038 5.485848 3.157703 4.395198 4.830974 5.586148 6.256903 2.114963 3.074967 7.006308 2.525922 5.087753 8.006512 8.911999 8.003098 6.913890 8.383091 7.266760 4.375641 3.704364 3.906870 0.000000 5.110760 6.086226 3.538084 5.584630 4.775868 6.411940 4.113508 7.362196 2.195132 6.493121 8.641845 7.487257 2.719703 1.105946 6.245273 7.941114 6.175012 3.768288 5.733677 4.885155 6.663071 7.418057 3.713602 4.305046 7.564675 2.538444 6.630979 8.911289 9.523405 8.693028 6.909378 8.546941 7.399979 3.696369 2.407127 3.178984 1.779977 0.000000 5.058261 5.249864 2.828967 4.672024 4.233065 5.601252 3.475667 6.650521 2.201171 5.717023 7.734509 6.841583 2.830003 1.108029 5.465518 7.004570 5.058428 2.550095 4.509765 4.355941 6.128553 6.473469 3.003192 4.114932 7.079882 3.102330 6.137500 8.001393 8.691150 7.598202 6.495336 7.940300 6.561687 3.878112 3.067810 2.730583 1.789063 1.786562 0.000000 6.339454 5.321011 4.619084 2.823286 5.606574 4.266354 3.364122 6.724725 5.583546 2.200516 7.004205 7.885063 6.953243 5.308455 1.107736 2.842148 5.216957 4.517725 2.594250 6.499977 4.784873 4.457757 2.853580 3.941364 7.023950 5.905184 3.097747 6.529747 8.085170 6.935084 8.118110 8.824679 7.845104 7.498730 7.664792 6.990876 4.578349 6.292098 5.247402 0.000000 6.783376 6.110307 5.580102 3.545109 6.405439 4.772277 4.081520 7.359398 6.456450 2.196698 7.619470 8.677652 7.938103 6.287425 1.105897 2.702593 6.281652 5.780382 3.798496 7.425827 4.915826 4.922526 3.716703 4.198359 7.410052 6.484992 2.546679 6.962791 8.626496 7.767138 8.871610 9.542533 8.840726 8.371920 8.606562 8.179050 5.408670 7.179415 6.487823 1.786681 0.000000 5.662923 5.390589 4.215220 2.898889 5.288568 4.331556 2.761126 6.796575 4.843907 2.220624 7.389035 7.928428 6.361159 4.562098 1.103994 3.506317 5.594334 4.503433 3.254611 6.253999 4.501075 4.854413 2.141178 2.889818 6.865579 4.872694 2.501514 6.953897 8.428326 7.542674 7.941354 8.894822 8.063929 6.882656 6.940004 6.669879 3.645757 5.415084 4.859661 1.788748 1.780836 0.000000 6.339734 4.619789 5.322394 2.824362 5.607450 3.364606 4.267405 5.583373 6.726309 2.200598 5.306494 6.952131 7.887071 7.007005 2.841514 1.107743 4.518849 5.219015 2.596112 6.500980 3.941263 2.853017 4.459793 4.785318 5.906682 7.024355 3.097835 4.576536 6.289937 5.244432 7.497665 7.664327 6.988711 8.120862 8.826298 7.846801 6.532707 8.087995 6.938163 2.710787 3.116396 3.883582 0.000000 6.782126 5.579772 6.110270 3.545281 6.404932 4.081136 4.772077 6.455233 7.359574 2.196581 6.283654 7.936607 8.677645 7.622173 2.703100 1.105922 5.780562 6.282395 3.799513 7.425431 4.197244 3.715821 4.923491 4.914857 6.485435 7.408632 2.545958 5.404335 7.175253 6.483335 8.371298 8.605062 8.176807 8.871092 9.542652 8.840743 6.966311 8.629291 7.770490 3.118373 2.407378 3.704645 1.786666 0.000000 5.660665 4.213929 5.389426 2.898329 5.286953 2.759933 4.330554 4.841836 6.795479 2.220388 4.557445 6.358571 7.926553 7.389859 3.506309 1.103998 4.502707 5.593892 3.254686 6.252407 2.888005 2.139813 4.854453 4.499561 4.872750 6.863896 2.501775 3.640737 5.410294 4.853975 6.881170 6.937609 6.666040 7.939659 8.893327 8.060804 6.955930 8.429227 7.543262 3.883711 3.704777 4.383629 1.788755 1.781092 0.000000 0.990952 2.708382 2.708966 3.299790 2.026988 2.765394 2.766441 3.313686 3.314812 4.203570 4.635326 4.076379 4.074294 4.638367 5.254771 5.253481 3.715479 3.715952 4.194424 2.866087 2.233050 3.770248 3.771390 2.234508 2.859606 2.862691 3.804902 4.703164 5.310541 5.288996 3.684415 4.886114 4.733667 3.680658 4.886440 4.728718 4.708143 5.313970 5.290390 5.839679 6.065490 5.039010 5.839418 6.063745 5.036122 0.000000 C15H30O 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,11,12,13,14,6,7,10,8,9,4,2,3,5,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4701836 0.4425948 0.2472436 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= 12246 NPrTT= 59766 LenC2= 11389 LenP2D= 36680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.25D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -663.428417414949 -663.571516886593 -0.143099471644 -663.891081594068 -0.319564707475 -663.893312313503 -0.002230719434 -663.899276781946 -0.005964468444 -663.899348588769 -0.000071806822 -663.899357208256 -0.000008619488 -663.899151878888 0.000205329368 -663.899152283406 -0.000000404518 -663.899152292465 -0.000000009059 -663.899152368754 -0.000000076289 -663.899152369085 -0.000000000332 -663.899152369178 -0.000000000092 -663.899152369207 -0.000000000029 -663.899152369 14 6.601685955823e+02 -4.036897281862e+03 1.465121663797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063883. IVT= 166858 IEndB= 166858 NGot= 402653184 MDV= 106986122 LenX= 106986122 LenY= 106937281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300910216. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 1.39D+02 2.48D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 8.44D+00 3.12D-01. 138 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 1.76D-02 1.57D-02. 138 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 2.59D-06 1.22D-04. 52 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.50D-10 1.44D-06. 3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 5.86D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 607 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.803 -0.005 177.191 1.193 0.000 132.276 256.210 -0.019 250.189 0.231 -0.005 254.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3720.900S Sat Jan 6 21:32:00 2018 -18.74750 -9.93220 -9.90033 -9.89677 -9.89348 -9.89347 -9.89254 -9.89253 -9.88638 -9.88636 -9.87941 -9.87939 -9.87525 -9.87524 -9.87063 -9.87060 -0.91385 -0.75879 -0.72283 -0.72241 -0.68266 -0.64750 -0.64353 -0.60961 -0.60394 -0.60373 -0.55638 -0.55169 -0.51917 -0.49391 -0.48812 -0.48281 -0.44154 -0.41082 -0.40924 -0.40054 -0.38665 -0.37909 -0.37854 -0.37518 -0.37334 -0.36978 -0.34631 -0.34019 -0.33766 -0.33157 -0.32723 -0.32446 -0.31038 -0.30906 -0.30806 -0.30732 -0.30180 -0.28703 -0.28538 -0.27987 -0.27573 -0.27402 -0.26910 -0.26770 -0.26193 -0.24952 -0.23795 -0.20492 0.03488 0.07453 0.08719 0.09410 0.09418 0.10178 0.10647 0.10988 0.11658 0.12246 0.12518 0.12550 0.12745 0.13313 0.13866 0.14325 0.14945 0.15412 0.15592 0.15831 0.16203 0.16390 0.16686 0.16825 0.17701 0.18228 0.18363 0.18407 0.18886 0.19159 0.20293 0.20944 0.21861 0.21973 0.21978 0.22452 0.22511 0.22975 0.23133 0.23445 0.25577 0.25830 0.26084 0.26517 0.27885 0.28367 0.29077 0.29655 0.30493 0.30670 0.31032 0.31567 0.33890 0.33951 0.34323 0.34705 0.35886 0.36255 0.36448 0.37067 0.37663 0.38304 0.40058 0.40439 0.40964 0.41011 0.43432 0.43722 0.43976 0.44274 0.45843 0.47434 0.48880 0.49118 0.49849 0.50774 0.52337 0.52352 0.54031 0.55791 0.56532 0.57608 0.58288 0.60100 0.60939 0.61981 0.67331 0.69825 0.72907 0.78717 0.79916 0.83517 0.83941 0.86669 0.87820 0.88447 0.91586 0.92865 0.95122 0.95187 0.98236 0.99100 1.01732 1.02296 1.03961 1.05118 1.05698 1.06614 1.07057 1.07568 1.07693 1.08981 1.10151 1.10936 1.11884 1.12198 1.13076 1.13796 1.14227 1.14652 1.16668 1.16899 1.19033 1.19654 1.20224 1.20505 1.20797 1.25637 1.27610 1.27851 1.29838 1.32140 1.34367 1.36419 1.42677 1.44055 1.56693 1.56766 1.57632 1.78577 22.45031 22.54847 22.57006 22.59949 22.63959 22.64229 22.65283 22.65556 22.65965 22.68748 22.69034 22.69697 22.70629 22.75197 22.75706 41.55244 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.443201 -0.049456 -0.049594 0.010689 -0.246470 -0.575139 -0.574991 -0.021139 -0.021389 -0.042214 -0.740136 -0.762626 -0.762813 -0.739986 -0.742552 -0.742527 0.189947 0.189936 0.197238 0.263568 0.184945 0.231772 0.231750 0.184945 0.213834 0.213820 0.196557 0.218727 0.212977 0.204439 0.251788 0.207758 0.201118 0.252024 0.207709 0.201170 0.218655 0.212985 0.204444 0.207651 0.210384 0.226434 0.207647 0.210375 0.226433 0.322513 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 O C C C C C C C C C C C C C C C -0.120689 0.140491 0.140342 0.207927 0.017099 -0.158422 -0.158295 0.192696 0.192431 0.154343 -0.103993 -0.101961 -0.101911 -0.103903 -0.098084 -0.098072 0.00000 6.94033411e-01 -1.44618852e-03 -3.02182412e-01 1.79802710e+02 -5.09537662e-03 1.77191191e+02 1.19326586e+00 -8.56892728e-05 1.32275982e+02 -8.4158 -0.0005 -0.0004 0.0006 13.4547 14.6834 36.7998 37.2054 39.5420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7296 36.9569 39.2804 79.1035 87.9828 106.1961 124.7747 126.8737 181.5818 191.0688 203.4752 207.8178 224.3264 228.7753 245.0134 251.7989 279.1693 287.7504 289.9087 309.3319 310.8539 356.7929 361.2165 392.0162 411.1339 422.4699 438.2737 440.4864 476.5643 497.0705 520.7828 613.0332 659.2389 796.6848 802.3136 826.3944 858.5473 871.0959 891.7978 894.4386 911.5243 915.9512 916.0576 923.6097 942.5601 954.9800 956.2811 957.2412 983.6357 993.8401 1055.5776 1056.0186 1071.4049 1085.7120 1094.1230 1099.4455 1127.3647 1145.4987 1148.6667 1168.6665 1169.8074 1171.7712 1178.5661 1181.0908 1191.8525 1223.6265 1243.8813 1268.1068 1272.9886 1275.2769 1294.2544 1295.2208 1301.4853 1314.8065 1315.4719 1320.5809 1328.8510 1329.0008 1338.5441 1348.4856 1353.1394 1371.4210 1378.7682 1379.1557 1380.2144 1394.1659 1394.8677 1395.6939 1458.7153 1464.4438 1464.6750 1469.1508 1471.4658 1477.2219 1479.9489 1480.4940 1481.0110 1481.5083 1483.7898 1495.9512 1498.6621 1499.3568 2916.2069 2920.0432 2927.2285 2930.5398 2937.6777 2950.7198 2966.3990 2966.6084 2968.8811 2969.2105 2969.3963 2972.4226 2976.7587 2978.1753 3049.2079 3053.2563 3054.3964 3054.6238 3058.5351 3062.6570 3063.1754 3065.5088 3071.7401 3073.1114 3075.1490 3076.4991 3079.3709 3082.4245 3085.0848 3553.3067 2.4188 2.4765 2.4236 3.4663 3.5329 2.4372 3.0837 2.9496 1.2715 1.5384 1.1156 1.2030 1.2966 1.3666 2.5893 1.6386 1.1824 1.9104 2.0456 2.3280 2.7593 1.9109 2.6558 2.5124 2.3145 2.2331 2.3471 2.7127 2.5902 2.8561 2.1114 2.7741 2.4852 3.3591 2.7779 3.0581 2.4291 1.5289 2.4391 2.3486 1.1652 1.1673 1.2799 2.1495 1.5739 1.4063 1.4083 1.4177 2.1310 2.2775 1.8220 2.0825 1.6279 1.3899 2.3735 2.3647 2.4325 1.7413 1.8512 1.7615 1.8027 2.2891 2.2718 1.9550 1.7434 1.5481 1.3354 1.3446 1.2293 1.2184 1.3333 1.3544 1.3074 1.4045 1.4127 1.5855 1.4311 1.5166 1.4672 1.4779 1.4925 1.1772 1.2202 1.2147 1.2160 1.2044 1.2033 1.2071 1.0757 1.0600 1.0526 1.0601 1.0731 1.0473 1.0514 1.0523 1.0511 1.0493 1.0582 1.0473 1.0461 1.0467 1.0749 1.0728 1.0775 1.0773 1.0810 1.0812 1.0371 1.0371 1.0454 1.0366 1.0438 1.0369 1.0753 1.0769 1.0912 1.0916 1.0983 1.0983 1.0986 1.0977 1.0975 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