Gaussian 09 GINC-KIMIK2030 CBGUSER 000110976 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,16,14,12,11,9,8,7,5,10,4,6,13,3,15,2,1/CRV:16.3,17.1/rA:48OO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s8;s6;s9;s11;s10;s12;s1s2s13;s14;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3865.inp" -scrdir="/scratch/" chk=000110976.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110976 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 3 15 15 4 6 19 5 20 21 7 22 23 10 24 25 8 26 27 9 28 29 11 30 31 13 32 33 12 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 46 47 48 1.4457 1.3543 1.2291 1.5227 1.5204 1.0977 1.5291 1.0973 1.0965 1.5321 1.0972 1.0966 1.5148 1.0955 1.0971 1.5309 1.097 1.097 1.5324 1.097 1.0969 1.5312 1.0972 1.0971 1.5144 1.0969 1.0954 1.531 1.0965 1.0965 1.5314 1.0971 1.0972 1.5072 1.0958 1.0963 1.5302 1.0972 1.0971 1.5294 1.0967 1.0967 1.5204 1.0962 1.0962 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 3 1 1 1 4 4 6 3 3 3 5 5 20 4 4 4 7 7 22 3 3 3 10 10 24 5 5 5 8 8 26 7 7 7 9 9 28 8 8 8 11 11 30 6 6 6 13 13 32 9 9 9 12 12 34 11 11 11 14 14 36 10 10 10 15 15 38 12 12 12 16 16 40 1 1 2 14 14 14 17 17 42 16 16 16 18 18 44 17 17 17 46 46 47 1 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 4 6 19 6 19 19 5 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 2 13 13 17 42 43 42 43 43 18 44 45 44 45 45 46 47 48 47 48 48 122.6977 107.4931 112.53 106.6948 111.267 109.0564 109.6369 111.3742 109.9173 109.8846 108.4038 109.6639 107.5055 113.3641 109.1243 110.1251 108.7772 108.4514 106.7805 108.3115 110.6183 110.5528 110.3771 109.3007 107.6777 113.2679 109.1565 109.1187 108.9956 109.308 106.7895 113.2995 109.0147 109.3153 109.1219 109.0941 106.7889 113.3819 108.9092 109.0631 109.1015 109.3943 106.7784 109.4288 109.8988 110.3092 109.986 109.9843 107.2092 111.1293 109.5642 109.6379 109.5252 109.6809 107.2197 113.4511 109.1847 109.3018 109.0212 108.9165 106.7478 114.5201 108.8532 109.9589 108.2698 107.1086 107.9262 113.4642 108.8147 109.1219 109.2932 109.184 106.744 121.2696 117.2968 121.1391 111.2143 109.4341 109.5616 109.8535 109.5316 107.1563 111.4956 109.85 109.8711 109.0882 109.1997 107.2344 111.0079 110.9914 110.2628 108.3102 108.0813 108.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 3 3 1 1 1 6 6 6 19 19 19 1 1 1 4 4 4 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 10 10 38 38 39 39 12 12 12 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 1 1 1 1 1 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 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 3 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 6 19 2 13 5 20 21 5 20 21 5 20 21 10 24 25 10 24 25 10 24 25 7 22 23 7 22 23 7 22 23 8 26 27 8 26 27 8 26 27 13 32 33 13 32 33 13 32 33 9 28 29 9 28 29 9 28 29 11 30 31 11 30 31 11 30 31 12 34 35 12 34 35 12 34 35 15 38 39 15 38 39 15 38 39 14 36 37 14 36 37 14 36 37 16 40 41 16 40 41 16 40 41 1 2 1 2 1 2 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 46 47 48 46 47 48 46 47 48 -159.9503 -37.0988 83.1828 -161.6139 24.5511 -58.0982 62.0613 -179.8218 178.2756 -61.565 56.5519 57.213 177.3725 -64.5106 53.6898 174.7798 -66.0396 174.3982 -64.5119 54.6687 -64.88 56.21 175.3906 -177.0803 -55.6863 61.2183 61.8711 -176.7349 -59.8303 -55.2285 66.1654 -176.93 176.9474 55.3154 -61.0479 55.3589 -66.2731 177.3637 -60.4199 177.9482 61.5849 -60.0933 60.7783 178.7781 178.6676 -60.4608 57.539 60.4185 -178.7099 -60.7101 179.4924 -58.7948 57.5981 -58.7854 62.9273 179.3203 57.5934 179.3061 -64.3009 177.0171 55.3511 -60.8303 55.3644 -66.3015 177.517 -60.9651 177.3689 61.1874 -178.8856 -57.714 59.6981 -57.3273 63.8444 -178.7436 59.1463 -179.6821 -62.27 48.8892 170.212 -71.7519 -71.9294 49.3933 167.4294 170.2145 -68.4628 49.5733 178.9174 -59.2738 57.158 57.7229 179.5317 -64.0365 -59.6915 62.1173 178.5491 178.9412 -59.1606 56.9599 57.0412 178.9395 -64.94 -59.0847 62.8136 178.9341 -30.2132 155.9434 -151.8558 34.3007 91.9922 -81.8512 177.0462 -61.402 55.813 55.4149 176.9667 -65.8183 -61.0072 60.5446 177.7596 178.6723 57.6183 -60.1189 57.3655 -63.6884 178.5744 -60.077 178.8691 61.1319 -60.3022 60.2151 179.951 61.1951 -178.2876 -58.5517 178.0987 -61.384 58.3519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 10230 LenP2D= 31739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.06D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00328 0.00343 0.00349 0.00352 0.00357 0.00364 0.00371 0.00375 0.00393 0.00496 0.00563 0.00748 0.00875 0.02676 0.02929 0.03441 0.03444 0.03446 0.03447 0.03456 0.03464 0.03489 0.03518 0.03543 0.03888 0.03959 0.04291 0.04500 0.04709 0.04801 0.04801 0.04804 0.04807 0.04810 0.04815 0.04825 0.04865 0.04907 0.04961 0.05099 0.05503 0.05539 0.05622 0.06037 0.07959 0.08000 0.08094 0.08320 0.08395 0.08402 0.08445 0.08448 0.08457 0.08463 0.08464 0.08470 0.08473 0.08565 0.09954 0.10564 0.12228 0.12256 0.12275 0.12287 0.12293 0.12297 0.12299 0.12303 0.12318 0.12340 0.12484 0.15998 0.16001 0.16044 0.16395 0.17893 0.19217 0.21777 0.21827 0.21906 0.21910 0.21910 0.21927 0.21945 0.21972 0.22134 0.22751 0.23753 0.24413 0.26551 0.29215 0.29247 0.29262 0.29315 0.29324 0.29343 0.29404 0.29476 0.29553 0.29809 0.30120 0.30416 0.30876 0.31370 0.32722 0.33954 0.33983 0.33994 0.33996 0.33998 0.34002 0.34004 0.34005 0.34009 0.34013 0.34017 0.34025 0.34034 0.34038 0.34049 0.34054 0.34061 0.34073 0.34094 0.34100 0.34106 0.34110 0.34133 0.34157 0.34202 0.34235 0.34256 0.34275 0.34474 0.35385 0.50243 0.90592 RFO step: Lambda=-3.00477402D-07. 1 2 3 0.00163951 0.00000209 0.00000000 0.00000305 0.00000260 0.00000260 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.85659 2.64788 2.35860 2.89907 2.89982 2.09802 2.91843 2.09407 2.09747 2.91912 2.09859 2.09046 2.91341 2.09042 2.09416 2.91999 2.09929 2.09776 2.92020 2.09810 2.09719 2.92039 2.09848 2.09794 2.91453 2.09362 2.08800 2.92043 2.09811 2.09782 2.92065 2.09804 2.09833 2.89450 2.08538 2.09500 2.92052 2.09825 2.09814 2.92148 2.09809 2.09831 2.91819 2.09618 2.09624 2.09102 2.09102 2.08952 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1.87312 1.97266 1.91282 1.90736 1.90629 1.90594 1.85507 1.97921 1.90662 1.90583 1.90627 1.90790 1.85383 1.97726 1.90731 1.90755 1.90652 1.90698 1.85417 1.91357 1.90855 1.93825 1.91998 1.91654 1.86649 1.97942 1.90630 1.90700 1.90636 1.90701 1.85354 1.97810 1.90747 1.90666 1.90704 1.90669 1.85376 2.01015 1.95975 1.91738 1.86568 1.84718 1.85402 1.97951 1.90631 1.90713 1.90645 1.90670 1.85351 2.06229 2.07623 2.14310 1.97819 1.90851 1.90794 1.90576 1.90568 1.85362 1.97250 1.90508 1.90449 1.91178 1.91211 1.85409 1.93673 1.93662 1.94738 1.87756 1.88120 1.88155 -2.65436 -0.46909 1.60158 -3.01153 0.18861 -1.08194 1.05727 3.07413 3.04488 -1.09910 0.91776 0.88606 3.02527 -1.24106 0.90232 3.01987 -1.22259 2.99982 -1.16582 0.87491 -1.12087 0.99667 3.03740 3.12135 -1.03763 0.98786 0.99528 3.11949 -1.13821 -1.05310 1.07110 3.09659 3.12872 0.99811 -1.02824 1.00400 -1.12661 3.13023 -1.03142 3.12116 1.09481 -1.07532 1.03106 3.08679 3.11720 -1.05960 0.99612 1.04522 -3.13159 -1.07586 -3.14111 -1.01055 1.00999 -1.00684 1.12372 -3.13893 1.01505 -3.13757 -1.11704 3.13618 1.00612 -1.01617 1.00542 -1.12464 3.13626 -1.01607 3.13705 1.11477 -3.13456 -1.00397 1.01668 -1.00405 1.12654 -3.13599 1.01748 -3.13512 -1.11446 0.79057 2.93141 -1.29269 -1.30888 0.83196 2.89105 2.92464 -1.21770 0.84139 3.13720 -1.01458 1.00682 1.00664 3.13805 -1.12374 -1.01406 1.11736 3.13875 -3.13646 -1.00568 1.01502 1.01507 -3.13733 -1.11663 -1.00609 1.12469 -3.13779 -0.35223 2.85077 -2.54258 0.66041 1.76946 -1.31073 3.13788 -1.01471 1.00781 1.00718 3.13777 -1.12290 -1.01337 1.11722 3.13974 -3.13978 1.01143 -1.00782 1.01128 -1.12069 -3.13995 -1.00845 -3.14042 1.12351 -1.04609 1.04035 3.13891 1.08212 -3.11463 -1.01606 3.10941 -1.08734 1.01123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000023 0.009669 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.535551e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 3 15 15 4 6 19 5 20 21 7 22 23 10 24 25 8 26 27 9 28 29 11 30 31 13 32 33 12 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 46 47 48 1.5116 1.4012 1.2481 1.5341 1.5345 1.1102 1.5444 1.1081 1.1099 1.5447 1.1105 1.1062 1.5417 1.1062 1.1082 1.5452 1.1109 1.1101 1.5453 1.1103 1.1098 1.5454 1.1105 1.1102 1.5423 1.1079 1.1049 1.5454 1.1103 1.1101 1.5455 1.1102 1.1104 1.5317 1.1035 1.1086 1.5455 1.1103 1.1103 1.546 1.1103 1.1104 1.5442 1.1092 1.1093 1.1065 1.1065 1.1057 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 3 1 1 1 4 4 6 3 3 3 5 5 20 4 4 4 7 7 22 3 3 3 10 10 24 5 5 5 8 8 26 7 7 7 9 9 28 8 8 8 11 11 30 6 6 6 13 13 32 9 9 9 12 12 34 11 11 11 14 14 36 10 10 10 15 15 38 12 12 12 16 16 40 1 1 2 14 14 14 17 17 42 16 16 16 18 18 44 17 17 17 46 46 47 1 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 4 6 19 6 19 19 5 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 2 13 13 17 42 43 42 43 43 18 44 45 44 45 45 46 47 48 47 48 48 123.2526 105.6491 111.8293 104.9607 114.5099 109.896 109.5218 113.7323 108.4766 107.8385 109.8375 109.698 107.0227 112.7759 109.3019 108.85 109.2325 109.8866 106.6037 110.1623 108.2836 109.8901 110.8262 110.3017 107.3125 113.0228 109.6015 109.2749 109.2243 109.2016 106.2926 113.3912 109.2446 109.196 109.225 109.3106 106.2234 113.2981 109.2775 109.2883 109.2348 109.256 106.2436 109.6504 109.3461 111.0538 110.0016 109.8156 106.9347 113.3881 109.2276 109.2616 109.2323 109.2643 106.2168 113.346 109.2838 109.2424 109.2577 109.244 106.2196 115.1843 112.2529 109.8646 106.9101 105.8417 106.2227 113.4227 109.2203 109.2649 109.2318 109.2424 106.2056 118.1708 118.9501 122.787 113.334 109.3458 109.3177 109.1911 109.1857 106.2199 113.0169 109.1513 109.12 109.5301 109.5502 106.2457 110.9705 110.9648 111.5761 107.5813 107.7779 107.7981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 3 3 1 1 1 6 6 6 19 19 19 1 1 1 4 4 4 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 10 10 38 38 39 39 12 12 12 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 16 16 16 44 44 44 45 45 1 1 1 1 1 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 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 3 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 6 19 2 13 5 20 21 5 20 21 5 20 21 10 24 25 10 24 25 10 24 25 7 22 23 7 22 23 7 22 23 8 26 27 8 26 27 8 26 27 13 32 33 13 32 33 13 32 33 9 28 29 9 28 29 9 28 29 11 30 31 11 30 31 11 30 31 12 34 35 12 34 35 12 34 35 15 38 39 15 38 39 15 38 39 14 36 37 14 36 37 14 36 37 16 40 41 16 40 41 16 40 41 1 2 1 2 1 2 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 46 47 48 46 47 48 46 47 -152.2424 -27.0512 91.611 -172.4002 10.99 -62.1065 60.4242 176.0046 174.3809 -63.0884 52.4921 50.6301 173.1608 -71.2588 51.7582 173.1038 -69.9711 171.8899 -66.7645 50.1606 -64.1594 57.1862 174.1113 178.7892 -59.503 56.5689 57.0107 178.7185 -65.2097 -60.3583 61.3495 177.4213 179.2475 57.1678 -58.9373 57.5005 -64.5793 179.3157 -59.1169 178.8033 62.6983 -61.5841 59.1 176.8716 178.5987 -60.7172 57.0544 59.9005 -179.4155 -61.6439 -179.9389 -57.8652 57.9129 -57.6479 64.4258 -179.7961 58.2047 -179.7216 -63.9435 179.7586 57.7121 -58.1599 57.674 -64.3724 179.7556 -58.157 179.7966 63.9246 -179.5693 -57.5009 58.2963 -57.499 64.5693 -179.6334 58.3312 -179.6005 -63.8032 45.2744 167.9372 -74.1076 -75.0114 47.6513 165.6065 167.5596 -69.7777 48.1775 179.8002 -58.0864 57.7348 57.7345 179.8478 -64.331 -58.0669 64.0464 179.8676 -179.6773 -57.5912 58.1905 58.1949 -179.719 -63.9374 -57.6127 64.4734 -179.7449 -20.2609 163.2942 -145.7355 37.8196 101.323 -75.1219 179.8689 -58.0666 57.8317 57.7892 179.8537 -64.248 -57.9863 64.0782 179.9765 -179.8603 57.9968 -57.7142 57.9889 -64.154 -179.865 -57.7496 -179.8925 64.3965 -59.9354 59.6205 179.8533 61.995 -178.4491 -58.2163 178.1598 -62.2843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,14,12,11,9,8,7,5,10,4,6,13,3,15,2,1/CRV:16.3,17.1/rA:48OO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s8;s6;s9;s11;s10;s12;s1s2s13;s14;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252284 0.000000 1.445676 3.563730 0.000000 2.394169 4.640107 1.522713 0.000000 2.859499 4.883737 2.520743 1.529138 0.000000 2.467012 4.115783 1.520436 2.511948 3.872138 0.000000 4.296343 6.281120 3.900958 2.558070 1.532089 5.068550 0.000000 5.252583 6.973617 5.076600 3.926424 2.558135 6.394226 1.530907 0.000000 6.663335 8.410125 6.418259 5.116521 3.929797 7.625439 2.558834 1.532370 0.000000 2.842707 3.651346 2.460405 3.826140 4.979834 1.514805 6.333733 7.536126 8.869818 0.000000 7.761846 9.317640 7.634493 6.449069 5.118025 8.936367 3.929008 2.560249 1.531154 10.093865 0.000000 9.121619 10.733388 8.928228 7.639532 6.425159 10.146194 5.083134 3.908504 2.525534 11.384325 1.530971 0.000000 2.445032 2.387101 2.880765 4.237022 5.161783 2.472701 6.569088 7.652013 9.032790 1.514416 10.184619 11.521279 0.000000 10.307714 11.780974 10.190810 8.980618 7.676081 11.475652 6.437693 5.119297 3.908323 12.650281 2.560341 1.531447 12.737157 0.000000 1.354317 1.229063 2.457538 3.668928 4.203316 2.887015 5.642303 6.541778 7.967456 2.541614 9.012707 10.395424 1.507233 11.540072 0.000000 11.649193 13.175961 11.482246 10.197252 8.975634 12.702366 7.641898 6.440260 5.085146 13.939605 3.930332 2.559860 14.062109 1.530166 12.902747 0.000000 12.824116 14.243330 12.711691 11.491671 10.199083 13.987898 8.943874 7.643234 6.398237 15.170583 5.084593 3.906541 15.257210 2.524704 14.043922 1.529399 0.000000 14.145592 15.612246 13.995057 12.716265 11.486824 15.219559 10.161897 8.943348 7.605627 16.453145 6.407224 5.080214 16.566850 3.878371 15.384165 2.520884 1.520416 0.000000 2.051009 3.879271 1.097686 2.148262 2.729453 2.153690 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0.28355 0.51903 0.27512 0.51961 0.28474 0.51951 0.27868 0.51840 0.26223 0.51898 0.24487 0.51943 0.28078 0.51930 0.27653 0.51951 0.28204 0.51954 0.28356 0.51244 0.23522 0.51133 0.24182 0.51935 0.28639 0.51937 0.28274 0.51899 0.28611 0.51907 0.28759 0.51958 0.27932 0.51961 0.27915 0.51574 0.27227 0.51579 0.27286 0.51640 0.26666 0.6604 -4.8902 0.4996 4.9598 -106.3489 -124.1691 -110.8198 -25.7330 1.4335 -0.7891 7.4303 -10.3898 2.9594 -25.7330 1.4335 -0.7891 229.7767 -21.6068 -1.1208 -30.3776 -119.0341 12.5428 40.0868 5.6689 3.0682 7.9216 -20281.0233 -873.2133 -254.3222 -646.5109 -65.1398 -114.9270 -11.2257 -9.3913 -8.6001 -3880.8862 -3396.4559 -181.5564 -7.3214 10.3676 29.1780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,14,12,11,9,8,7,5,10,4,6,13,3,15,2,1/CRV:16.3,17.1/rA:48OO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s8;s6;s9;s11;s10;s12;s1s2s13;s14;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274296 0.000000 1.511641 3.676203 0.000000 2.426869 4.665393 1.534124 0.000000 2.960276 5.024996 2.577921 1.544366 0.000000 2.522872 4.166906 1.534517 2.580990 3.959034 0.000000 4.353323 6.327776 3.951837 2.572614 1.544730 5.152505 0.000000 5.342643 7.094186 5.154785 3.955409 2.576980 6.497754 1.545190 0.000000 6.739917 8.474141 6.499698 5.155502 3.962170 7.734730 2.582928 1.545304 0.000000 2.907906 3.749145 2.522396 3.917343 5.098743 1.541709 6.447512 7.675354 9.012013 0.000000 7.853910 9.422061 7.736503 6.501168 5.158689 9.063654 3.965437 2.581724 1.545402 10.256914 0.000000 9.234639 10.816877 9.067243 7.738562 6.507668 10.317252 5.166057 3.965591 2.583157 11.584703 1.545422 0.000000 2.527294 2.444257 2.982907 4.333986 5.324287 2.520868 6.691072 7.815570 9.177842 1.542305 10.354111 11.708179 0.000000 10.402364 11.859816 10.319113 9.068405 7.741284 11.637441 6.512215 5.164352 3.966284 12.839511 2.582653 1.545544 12.912367 0.000000 1.401197 1.248116 2.563448 3.724971 4.359235 2.924854 5.732489 6.689360 8.081450 2.595251 9.157753 10.542998 1.531703 11.678494 0.000000 11.769248 13.252217 11.642106 10.322250 9.074823 12.900473 7.749826 6.512511 5.166971 14.161706 3.966651 2.583831 14.259171 1.545474 13.053771 0.000000 12.965421 14.350316 12.901902 11.642887 10.324067 14.214707 9.079827 7.747181 6.513378 15.422324 5.165519 3.967077 15.479827 2.582880 14.222865 1.545978 0.000000 14.315875 15.730484 14.213750 12.899255 11.642953 15.477101 10.326905 9.074018 7.744090 16.734350 6.507941 5.160967 16.814478 3.961813 15.583205 2.577142 1.544242 0.000000 2.093839 4.063777 1.110222 2.178391 2.763113 2.173923 4.225586 5.233143 6.655388 2.794249 7.775876 9.167325 3.426231 10.337426 3.030091 11.709643 12.906626 14.260316 0.000000 2.640336 4.638988 2.158476 1.108133 2.185073 2.843540 2.800154 4.249102 5.275940 4.190830 6.687453 7.823693 4.389120 9.207131 3.785354 10.390784 11.755659 12.958034 3.081404 0.000000 3.392728 5.643939 2.151447 1.109933 2.184620 2.751935 2.825083 4.257137 5.295269 4.216460 6.695734 7.837010 4.954312 9.212414 4.604982 10.398785 11.757500 12.961924 2.562952 1.783269 0.000000 3.374527 5.413652 2.823479 2.179941 1.110525 4.224964 2.179361 2.800716 4.244838 5.237065 5.268602 6.677647 5.620069 7.809278 4.722148 9.191757 10.369656 11.729584 2.553150 3.098739 2.522703 0.000000 2.566948 4.307114 2.791896 2.170886 1.106224 4.257596 2.184597 2.821918 4.263358 5.177288 5.294655 6.703925 5.085853 7.840387 3.878732 9.223894 10.405204 11.765977 3.027038 2.540848 3.090862 1.777380 0.000000 3.459808 5.227337 2.154878 2.869696 4.250052 1.106201 5.315837 6.686082 7.850713 2.193908 9.204356 10.407725 3.493097 11.749833 3.981001 12.974615 14.308218 15.539789 2.465964 3.292534 2.596721 4.359617 4.784788 0.000000 2.858713 4.330715 2.177133 2.768177 4.252147 1.108184 5.242344 6.676692 7.792698 2.188724 9.191613 10.360638 2.766423 11.737623 3.178751 12.935975 14.297840 15.507431 3.091959 2.584677 2.968385 4.759915 4.513640 1.783634 0.000000 4.966420 7.089853 4.242441 2.798847 2.184415 5.249933 1.110898 2.179933 2.809376 6.649707 4.250709 5.279419 7.121054 6.686439 6.350570 7.822259 9.202384 10.377829 4.460233 3.109562 2.594852 2.542768 3.100845 5.185699 5.349836 0.000000 4.464262 6.289602 4.233517 2.807335 2.179584 5.295020 1.110087 2.179036 2.813055 6.618434 4.255387 5.289099 6.720755 6.696822 5.759161 7.836939 9.217473 10.396171 4.753852 2.577738 3.168894 3.095062 2.532327 5.567786 5.155344 1.777164 0.000000 5.579324 7.372274 5.276616 4.239110 2.803788 6.656701 2.179729 1.110268 2.179576 7.761766 2.807741 4.248804 8.014979 5.276583 6.927728 6.684042 7.817869 9.194152 5.120249 4.779047 4.433970 2.568765 3.146031 6.749105 7.004677 2.536559 3.094635 0.000000 5.142058 6.612072 5.272511 4.246169 2.803206 6.694327 2.178738 1.109783 2.180325 7.738108 2.812677 4.257033 7.665493 5.287187 6.394851 6.697692 7.832957 9.211477 5.381815 4.451881 4.792584 3.120493 2.593350 7.048166 6.858468 3.094688 2.531538 1.775613 0.000000 7.148755 9.054928 6.677763 5.269714 4.250608 7.797225 2.810578 2.180405 1.110469 9.154876 2.179936 2.808418 9.493071 4.250795 8.528403 5.279605 6.687402 7.816155 6.804161 5.444306 5.173807 4.440409 4.795973 7.760458 7.862770 2.579381 3.135914 2.536578 3.095927 0.000000 6.816397 8.450059 6.678809 5.280361 4.253616 7.834525 2.814136 2.180332 1.110183 9.139417 2.179999 2.815146 9.204001 4.257411 8.104824 5.291169 6.698768 7.830875 7.006628 5.165210 5.489807 4.783165 4.455311 8.027331 7.738560 3.135152 2.587731 3.095418 2.534574 1.776329 0.000000 3.207739 4.049884 2.750136 4.228808 5.208134 2.176227 6.642565 7.748275 9.151573 1.107895 10.310105 11.691481 2.185190 12.879774 2.979809 14.246627 15.453228 16.804031 2.560472 4.744919 4.476371 5.113332 5.304198 2.530560 3.099139 6.826793 6.982778 7.678851 7.821602 9.283251 9.405690 0.000000 3.952282 4.597825 3.491916 4.759424 6.056572 2.195825 7.327970 8.626397 9.908761 1.104924 11.204671 12.490418 2.180582 13.785136 3.523335 15.073058 16.366509 17.649364 3.786204 4.935792 4.903553 6.212575 6.203404 2.531918 2.553919 7.437049 7.447971 8.729901 8.741761 9.986763 10.002163 1.778040 0.000000 8.010433 9.626574 7.812167 6.672151 5.270135 9.172370 4.248779 2.806456 2.179697 10.315410 1.110273 2.179777 10.498900 2.809436 9.326734 4.251010 5.279238 6.682627 7.694199 7.030940 6.804635 5.143413 5.468387 9.244661 9.426887 4.440774 4.785459 2.574677 3.131208 2.537412 3.095217 10.251609 11.278318 0.000000 7.723742 9.069341 7.820404 6.686492 5.279829 9.210497 4.255918 2.813158 2.180025 10.309165 1.110119 2.180078 10.246363 2.812481 8.949810 4.256553 5.286285 6.691353 7.881981 6.822011 7.052588 5.450215 5.180967 9.475533 9.329001 4.787802 4.448794 3.134706 2.587619 3.095453 2.532793 10.370788 11.298899 1.775809 0.000000 9.296356 10.804297 9.201677 7.827035 6.693923 10.397318 5.289516 4.257333 2.813693 11.689523 2.180418 1.110236 11.734561 2.180186 10.566942 2.814941 4.257468 5.282487 9.430533 7.754218 7.973851 7.036717 6.832989 10.546188 10.324947 5.462857 5.176934 4.787123 4.453613 3.132425 2.589236 11.896868 12.569965 3.095584 2.534949 0.000000 9.533083 11.273784 9.191457 7.811251 6.683281 10.359977 5.280331 4.250416 2.810351 11.691729 2.179994 1.110388 11.952663 2.180120 10.885321 2.810235 4.252933 5.275188 9.271248 7.934896 7.751542 6.799217 7.050892 10.335497 10.409653 5.157428 5.465256 4.438699 4.788212 2.578085 3.138157 11.790073 12.547965 2.535947 3.095497 1.776026 0.000000 3.341181 2.618990 3.906664 5.328696 6.202724 3.492178 7.627023 8.661342 10.071752 2.210331 11.177934 12.573543 1.103537 13.721226 2.132421 15.104371 16.277879 17.645090 4.140143 5.450347 5.952243 6.396796 5.884838 4.361506 3.827369 8.091520 7.704230 8.796603 8.446322 10.425050 10.134890 2.483162 2.615509 11.276328 11.017381 12.630226 12.853903 0.000000 3.076909 2.822223 3.552865 4.679186 5.786085 2.882248 7.014112 8.218939 9.487639 2.183978 10.725769 12.010406 1.108626 13.264919 2.121851 14.556837 15.819949 17.108845 4.227286 4.474310 5.286814 6.250466 5.545893 3.863109 2.687556 7.438673 6.874032 8.547099 8.063728 9.802923 9.389050 3.091026 2.445961 10.972878 10.612060 11.938499 12.257089 1.769298 0.000000 10.516135 12.017841 10.371270 9.187358 7.811476 11.717732 6.684479 5.276143 4.250526 12.881475 2.808188 2.179782 13.023787 1.110345 11.806449 2.179870 2.809980 4.248958 10.271374 9.455296 9.287756 7.720803 7.953998 11.777047 11.918311 6.805224 7.041704 5.152096 5.458860 4.442194 4.788145 12.828122 13.840320 2.577445 3.132029 3.095386 2.536910 13.796410 13.460639 0.000000 10.308072 11.585132 10.385836 9.205615 7.826076 11.755769 6.696237 5.287120 4.256431 12.885041 2.813557 2.180317 12.829803 1.110287 11.519792 2.179963 2.811665 4.251577 10.421327 9.308503 9.478330 7.936699 7.767623 11.967049 11.848904 7.043135 6.824155 5.461147 5.174284 4.787569 4.450331 12.932307 13.865549 3.135555 2.586692 2.534023 3.095752 13.594512 13.176644 1.775871 0.000000 11.823708 13.248186 11.752788 10.394202 9.214808 12.970191 7.837867 6.699337 5.290665 14.253383 4.258804 2.815315 14.286883 2.181284 13.079229 1.110260 2.179720 2.804199 11.922441 10.344060 10.507420 9.461187 9.323903 13.091285 12.912973 7.951952 7.766940 7.043425 6.829860 5.462808 5.179288 14.421433 15.144785 4.789518 4.453630 2.590068 3.135248 15.157727 14.503592 3.096268 2.535909 0.000000 12.003814 13.626711 11.738008 10.375974 9.200570 12.933652 7.825782 6.688951 5.283919 14.248226 4.253822 2.813083 14.459527 2.181005 13.330740 1.110376 2.179736 2.802279 11.789823 10.474188 10.333627 9.279131 9.478092 12.915670 12.974499 7.739762 7.956598 6.805083 7.046474 5.160470 5.470136 14.326268 15.119660 4.443106 4.790012 3.139422 2.582400 15.337366 14.760168 2.536576 3.096160 1.776040 0.000000 12.889090 14.123505 12.954424 11.749057 10.386860 14.310770 9.211620 7.828560 6.692822 15.459375 5.283649 4.253316 15.410221 2.810036 14.092102 2.178454 1.109250 2.181835 12.973092 11.834148 11.965905 10.465092 10.349653 14.486106 14.388296 9.463556 9.309247 7.942718 7.756340 7.039501 6.821723 15.496232 16.433378 5.458842 5.168791 4.447533 4.785793 16.170483 15.745143 3.132188 2.582117 2.532669 3.093578 0.000000 13.051545 14.475906 12.938340 11.730489 10.371553 14.275179 9.198970 7.817009 6.685267 15.451918 5.277001 4.249977 15.567502 2.807345 14.322774 2.178073 1.109283 2.182120 12.848541 11.945722 11.811423 10.298030 10.485816 14.325310 14.441189 9.283974 9.465829 7.729362 7.944714 6.805843 7.043076 15.404906 16.407645 5.154747 5.458164 4.786823 4.442231 16.335936 15.979003 2.577316 3.130876 3.093268 2.533853 1.774658 0.000000 14.400403 15.764561 14.345709 12.999077 11.793175 15.577489 10.435228 9.249239 7.869079 16.853286 6.729046 5.322087 16.878242 4.286081 15.643649 2.845141 2.198214 1.106522 14.475695 12.963387 13.092201 11.981517 11.883920 15.680036 15.531183 10.519004 10.386352 9.497192 9.346330 7.984120 7.798734 16.992888 17.752594 7.073795 6.854659 5.209530 5.497951 17.730154 17.104440 4.814880 4.475612 2.619478 3.165910 2.546995 3.108397 0.000000 14.545084 16.081480 14.329060 12.979919 11.777632 15.542329 10.421714 9.237501 7.860326 16.844354 6.722039 5.317108 17.020949 4.282903 15.851321 2.842597 2.198141 1.106522 14.361674 13.063483 12.947814 11.833226 12.001685 15.528306 15.578024 10.354188 10.525283 9.316774 9.502621 7.774956 7.991687 16.907282 17.726439 6.839056 7.075454 5.501101 5.196913 17.880385 17.319198 4.470863 4.814423 3.164978 2.614526 3.108183 2.549123 1.785626 0.000000 15.161227 16.516860 15.097379 13.820331 12.520216 16.395424 11.251605 9.943641 8.674352 17.618608 7.362782 6.101050 17.674152 4.781899 16.411867 3.540886 2.205252 1.105725 15.105545 13.907872 13.907922 12.565547 12.604012 16.471315 16.456960 11.334708 11.353357 10.010187 10.028415 8.786005 8.800775 17.654111 18.554891 7.460424 7.470132 6.272379 6.264849 18.474714 17.996466 4.937062 4.940901 3.821279 3.818657 2.531409 2.530052 1.787222 1.787451 0.000000 1.5797962 0.0652380 0.0633961 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= 220 220 222 222 222 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 10135 LenP2D= 31395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.10D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 222 222 222 222 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.553389871011 -776.746711491639 -0.193321620628 -776.918304601684 -0.171593110045 -775.480550037176 1.437754564508 -776.941333508754 -1.460783471578 -777.097333807448 -0.156000298693 -777.098595702080 -0.001261894632 -777.099309206276 -0.000713504196 -777.099360132936 -0.000050926660 -777.099567438517 -0.000207305581 -777.099566544064 0.000000894453 -777.099567822340 -0.000001278275 -777.099567859697 -0.000000037357 -777.099567886415 -0.000000026718 -777.099567888431 -0.000000002016 -777.099567888486 -0.000000000055 -777.099567888486 0.000000000000 -777.099567888 17 7.741106532162e+02 -4.287830772695e+03 1.496668010302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59802812e-01 -1.92393342e+00 1.96542295e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026489231 0.013680928 -0.004870683 -0.005385645 0.032220894 -0.000762667 -0.007558324 -0.031418545 -0.002982162 -0.007298503 0.011426508 0.000413439 -0.007677191 0.000090670 -0.001244973 0.003331552 -0.000930740 0.002336701 0.001410153 0.000677658 0.001505815 -0.000229323 -0.001797177 -0.002166877 0.004073404 0.003378192 0.003573394 0.007932604 -0.009801445 0.000528504 -0.000408133 -0.005864606 -0.004935491 -0.002509944 0.004548610 0.002678614 0.012257580 -0.000378716 0.007068285 0.003489490 -0.003844650 -0.003004154 0.024753233 -0.007102594 -0.003694501 0.003946278 0.006321078 0.006670006 -0.000764390 -0.003915641 -0.004681929 -0.006358950 0.001792848 0.001714831 -0.000101879 -0.000241927 0.008585814 0.003244279 -0.001290167 -0.006905964 0.001365938 -0.006593898 0.003040120 -0.000101023 0.001069120 0.008595229 0.003722501 0.005371266 -0.000715892 -0.004170399 -0.004951719 0.002412726 -0.002132093 -0.001217727 -0.006914780 -0.001729714 -0.008765068 0.001472714 -0.000353217 -0.000853720 -0.008429478 0.000027939 0.000788341 0.008291436 0.001319310 0.008018115 -0.001215025 -0.001252022 -0.008169519 0.001185297 -0.000618325 -0.000335905 -0.008087763 0.000247967 -0.000183781 0.007097306 0.006407211 -0.002822170 0.000136232 0.000284274 0.000514452 0.008297024 0.000595266 0.008068330 -0.001060030 0.000249871 -0.000426284 -0.008300032 -0.000054839 -0.008148532 0.001130845 0.003042056 0.006780769 -0.002298431 0.002115778 0.000861666 -0.006963250 -0.000466156 0.000260634 0.008226466 0.000282519 0.008139243 -0.000905395 -0.000995607 0.000210877 -0.008057303 -0.000865416 -0.008123923 0.000649592 0.002110158 0.007860005 -0.000100325 0.001810674 -0.000039283 0.007876794 -0.001102404 0.000343526 -0.007234430 -0.001476916 -0.007227104 0.000395418 -0.007920392 0.002021106 0.001648931 0.032220894 0.006768593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -777.112345953261 -777.112439114424 -0.000093161163 -777.112430731618 0.000008382806 -777.112441101694 -0.000010370076 -777.112699732360 -0.000258630666 -777.112699243792 0.000000488568 -777.112700030399 -0.000000786607 -777.112700012718 0.000000017681 -777.112700078936 -0.000000066218 -777.112700079362 -0.000000000426 -777.112700079407 -0.000000000045 -777.112700079 11 7.729375554118e+02 -4.248970121821e+03 1.478038100901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792349 -18.745881 -10.022147 -9.967055 -9.919200 -9.916504 -9.914714 -9.900282 -9.886095 -9.885635 -9.883702 -9.882617 -9.882142 -9.881332 -9.881242 -9.880994 -9.880906 -9.875781 -0.990470 -0.920871 -0.751553 -0.732306 -0.723278 -0.708956 -0.688850 -0.664760 -0.638605 -0.610554 -0.581690 -0.568260 -0.550783 -0.523105 -0.510861 -0.505014 -0.503170 -0.494919 -0.449617 -0.428875 -0.424920 -0.415395 -0.413240 -0.402670 -0.394384 -0.389455 -0.375318 -0.373558 -0.369784 -0.359871 -0.354034 -0.350948 -0.346340 -0.332256 -0.327927 -0.322687 -0.316228 -0.314286 -0.310029 -0.302178 -0.298899 -0.289975 -0.285818 -0.281796 -0.277649 -0.273750 -0.271877 -0.268654 -0.267539 -0.266888 -0.247848 -0.241163 -0.212720 -0.039347 0.044726 0.077607 0.084919 0.088199 0.088433 0.092045 0.094358 0.099479 0.100875 0.109821 0.118765 0.120825 0.132003 0.140718 0.141132 0.144760 0.145853 0.152121 0.154266 0.156104 0.159451 0.160453 0.168479 0.171234 0.177261 0.182406 0.182635 0.183195 0.189385 0.192081 0.193965 0.196240 0.200595 0.202141 0.204895 0.208257 0.217192 0.220581 0.222194 0.229694 0.234582 0.236875 0.241519 0.247494 0.250231 0.250974 0.266859 0.274207 0.278890 0.282479 0.284245 0.289623 0.296845 0.308320 0.310061 0.311890 0.312746 0.314654 0.324946 0.329202 0.332912 0.344265 0.351222 0.353690 0.363756 0.368826 0.376886 0.381161 0.388429 0.393095 0.402988 0.406399 0.420498 0.430344 0.433957 0.448334 0.458844 0.467655 0.475424 0.481484 0.489154 0.495246 0.500202 0.508096 0.516705 0.522278 0.525844 0.545400 0.548236 0.557561 0.558899 0.565680 0.579919 0.631251 0.672663 0.714612 0.724443 0.770780 0.811056 0.826360 0.829812 0.844222 0.856147 0.867092 0.884740 0.904689 0.912117 0.933983 0.951255 0.960337 0.961262 0.973704 0.979452 0.987834 0.995366 1.003133 1.017124 1.023145 1.027915 1.039025 1.057279 1.078845 1.084435 1.086764 1.101436 1.110931 1.120454 1.129042 1.141526 1.147605 1.159825 1.162705 1.176506 1.181083 1.181748 1.186366 1.194982 1.210770 1.220291 1.250590 1.284936 1.318745 1.348008 1.360284 1.381085 1.441711 1.508883 1.573920 1.639098 1.773802 22.390817 22.472672 22.510228 22.546214 22.560172 22.583956 22.607555 22.627591 22.634900 22.647118 22.652415 22.668724 22.683424 22.694086 22.696388 22.698065 41.504309 41.574953 29.115581 29.117016 15.958084 15.959734 15.956389 15.957949 15.956649 15.956656 15.957839 15.957995 15.958934 15.958154 15.958049 15.958724 15.957619 15.958815 15.957487 15.957734 2.497662 2.729888 1.476857 1.363848 1.353151 1.382044 1.404380 1.417080 1.428984 1.466920 1.487650 1.653342 1.498158 1.406060 1.171943 1.236936 1.255098 1.315790 1.207612 1.132014 0.884090 1.047178 1.148639 1.278964 0.983804 1.267946 1.113831 1.015688 1.194457 1.726276 1.294720 1.282598 1.172290 1.288112 1.321712 1.113130 1.246461 1.396824 1.278811 1.243684 1.151746 1.462785 1.313425 1.192869 1.214323 1.198875 1.167947 1.252298 1.375437 1.118933 1.593153 2.304102 2.378846 2.198569 2.288237 1.187939 1.100649 1.046872 0.912842 1.082612 0.989175 1.208639 1.072477 1.081954 1.108250 1.096046 1.231712 1.195934 1.215659 1.046933 1.257453 1.143732 1.240499 1.237989 1.136751 1.283738 1.139864 1.191320 1.268412 1.105155 0.980114 1.427660 1.121424 1.336488 1.157874 1.245878 1.157694 1.065976 1.311806 1.281817 1.305744 1.347243 1.797719 1.355043 1.604809 1.548610 1.474552 1.448320 1.614037 1.358474 1.515428 1.449608 1.528244 1.262130 1.487671 1.710974 1.355903 1.826999 1.083439 1.134854 1.071104 1.257030 1.645145 1.683965 1.470393 1.662816 1.493950 1.807437 1.491041 1.638105 1.910612 1.585271 1.835953 1.673945 2.085043 1.820536 2.563021 2.374883 2.039183 1.774204 2.188455 1.983006 2.046433 1.940291 2.269506 2.539349 2.511432 2.718174 2.670035 1.705633 2.564591 1.798430 2.046090 1.211870 1.407053 1.741060 2.161088 2.204441 1.753613 2.058154 2.369012 2.576975 2.594486 2.433726 2.718972 3.086423 2.595150 3.014498 2.986062 2.743313 3.090493 3.108249 2.898568 3.083382 3.076743 2.543877 3.086754 3.099415 2.882717 3.010645 3.071438 2.703117 2.976495 3.008719 2.556123 2.634083 2.608162 2.582188 2.582510 2.645073 2.695683 2.664930 2.670910 2.639474 2.622467 2.622138 2.559953 2.639263 2.571446 2.566361 2.615243 2.764643 2.737260 2.677602 2.893331 2.764605 2.781083 2.865769 2.779634 2.857749 2.881767 2.877758 4.938749 5.336889 57.408637 57.415079 57.416904 57.412996 57.413068 57.414598 57.411309 57.404326 57.396331 57.377580 57.389329 57.385828 57.380381 57.373514 57.374633 57.371700 105.850439 105.840021 7.729375554118D+02 PT2708.500S Wed Aug 9 18:03:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.211697 -0.207620 0.014953 -0.452266 -0.380263 -0.448277 -0.400083 -0.400112 -0.393640 -0.453045 -0.403479 -0.393086 -0.519351 -0.387185 0.172009 -0.366003 -0.367681 -0.704249 0.223896 0.219953 0.208071 0.188818 0.243162 0.230611 0.215863 0.190528 0.202774 0.197034 0.205851 0.195650 0.201810 0.219364 0.236152 0.199791 0.204171 0.198450 0.196898 0.252340 0.246851 0.194264 0.197892 0.194901 0.193346 0.201103 0.201237 0.211990 0.211355 0.216947 0.00000 -9.91650 -9.91471 -9.90028 -9.88610 -9.88564 -9.88370 -9.88262 -9.88214 -9.88133 -9.88124 -9.88099 -9.88091 -9.87578 -0.99047 -0.92087 -0.75155 -0.73231 -0.72328 -0.70896 -0.68885 -0.66476 -0.63860 -0.61055 -0.58169 -0.56826 -0.55078 -0.52310 -0.51086 -0.50501 -0.50317 -0.49492 -0.44962 -0.42888 -0.42492 -0.41539 -0.41324 -0.40267 -0.39438 -0.38946 -0.37532 -0.37356 -0.36978 -0.35987 -0.35403 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S 1.13241 0.85928 0.95146 0.89272 1.13144 1.05160 1.23020 0.30725 0.25258 0.43745 1.13254 0.85914 0.97829 0.85312 1.30828 1.05099 1.01364 0.45029 0.21529 0.36491 1.17452 0.81398 0.74833 0.55702 0.91674 0.68097 0.92307 0.02045 0.00268 0.15104 1.17429 0.81415 0.72524 0.63063 0.85756 0.89922 0.90872 0.04498 0.17745 0.19113 1.17428 0.81421 0.72223 0.62637 0.85241 0.91308 0.89475 0.04056 0.17860 0.15855 1.17426 0.81422 0.72209 0.63219 0.86047 0.89712 0.91775 0.05237 0.17124 0.19020 1.17431 0.81421 0.72317 0.62056 0.86020 0.89332 0.89818 0.05201 0.16763 0.18360 1.17431 0.81421 0.72333 0.62047 0.85874 0.89657 0.89661 0.05091 0.17551 0.17799 1.17431 0.81421 0.72340 0.61915 0.85995 0.89377 0.89717 0.05177 0.17234 0.18022 1.17427 0.81426 0.72126 0.63232 0.88999 0.86470 0.90891 0.15072 0.09266 0.17788 1.17431 0.81421 0.72351 0.61900 0.85947 0.89486 0.89676 0.05059 0.17413 0.17799 1.17431 0.81421 0.72357 0.61849 0.85974 0.89384 0.89705 0.05094 0.17149 0.17856 1.17425 0.81425 0.72783 0.63016 0.87876 0.88449 0.92272 0.15912 0.10205 0.21209 1.17431 0.81422 0.72387 0.61783 0.85985 0.89429 0.89680 0.04706 0.17049 0.17395 1.17467 0.81402 0.80509 0.26240 0.83418 0.86814 0.72277 0.13168 0.03456 0.15535 1.17432 0.81423 0.72489 0.61171 0.85911 0.89331 0.89654 0.04232 0.16502 0.17206 1.17431 0.81428 0.72450 0.60697 0.85299 0.89646 0.89906 0.04584 0.17026 0.17195 1.17427 0.81436 0.72499 0.68405 0.88055 0.90977 0.90795 0.16315 0.22033 0.21753 0.51614 0.27116 0.51116 0.27112 0.51137 0.29438 0.51374 0.30315 0.51118 0.24756 0.51159 0.26955 0.51117 0.27554 0.51416 0.29840 0.51386 0.28749 0.51399 0.29351 0.51359 0.28500 0.51400 0.29480 0.51394 0.29101 0.51327 0.27211 0.51402 0.25748 0.51393 0.29396 0.51381 0.29074 0.51384 0.29360 0.51385 0.29560 0.50836 0.23657 0.50629 0.25110 0.51370 0.29759 0.51364 0.29595 0.51359 0.29846 0.51359 0.29956 0.51419 0.29052 0.51422 0.29132 0.51097 0.27925 0.51100 0.27973 0.51143 0.27368 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246395 -0.226500 0.011208 -0.423370 -0.375034 -0.431908 -0.387202 -0.388645 -0.386282 -0.426977 -0.384841 -0.382200 -0.505713 -0.372663 0.197128 -0.353520 -0.356629 -0.696950 0.212703 0.217721 0.194249 0.183112 0.241258 0.218857 0.213285 0.187435 0.198655 0.192504 0.201405 0.191200 0.195053 0.214613 0.228501 0.192109 0.195444 0.192560 0.190546 0.255079 0.242611 0.188705 0.190403 0.187948 0.186850 0.195290 0.194461 0.209777 0.209268 0.214889 0.00000 3.77515908e-01 -1.98160318e+00 3.34773222e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9595 -5.0367 0.8509 5.1974 -102.0922 -124.5659 -111.7563 -25.7451 3.4905 0.8526 10.7126 -11.7611 1.0485 -25.7451 3.4905 0.8526 259.4621 -23.7938 3.0849 -30.3106 -119.1647 23.1482 38.4844 3.8236 9.7654 15.6532 -20416.5871 -911.1672 -273.6861 -588.2051 31.1248 -114.4604 29.4605 21.2851 15.0593 -3982.3266 -3519.7720 -194.7087 50.1531 49.8523 23.3182 0 -777.1127001 9.503E-9 5.128E-5 7.9645405,-8.7441102,0.7795697,-19.1408194,2.5951258,0.6338689 C01 [X(C16H30O2)] 0.3775159 -1.9816032 0.3347732 @ -0.000207776 -0.000210807 0.000138668 -0.000034707 0.000070014 -0.000030704 -0.000063494 0.000239310 -0.000117791 -0.000050168 0.000115180 0.000005646 -0.000042112 -0.000032031 -0.000056061 0.000120542 -0.000025918 -0.000060978 0.000065679 0.000004934 0.000014375 -0.000052709 -0.000009020 -0.000035064 0.000023946 0.000045419 0.000049376 -0.000047216 -0.000017170 0.000003968 -0.000004635 -0.000074948 -0.000077131 -0.000025470 0.000044964 0.000036045 0.000074455 -0.000036960 0.000078988 0.000016644 -0.000036001 -0.000031229 0.000208558 0.000021232 -0.000042104 0.000009326 0.000067154 0.000066872 -0.000041201 -0.000072104 -0.000070728 0.000016531 0.000034235 0.000037096 0.000012670 -0.000026663 0.000036575 0.000003298 -0.000037611 -0.000009661 0.000014562 -0.000058326 0.000029851 0.000018918 0.000011554 0.000017106 0.000022208 0.000010530 0.000016424 -0.000013875 0.000001671 0.000037044 -0.000013580 -0.000008515 -0.000002823 0.000002215 -0.000009888 0.000009020 -0.000008850 -0.000017012 -0.000015097 -0.000003858 0.000009033 0.000019378 0.000007736 0.000014814 0.000002281 0.000000211 -0.000020559 -0.000002428 -0.000005216 -0.000017726 -0.000016782 -0.000003506 0.000008512 0.000003465 0.000009026 0.000006709 -0.000009621 -0.000003469 0.000016346 0.000036139 0.000005086 0.000034742 0.000010368 -0.000005240 -0.000016811 -0.000015817 -0.000000021 -0.000021842 -0.000001141 -0.000022081 0.000027131 -0.000034224 -0.000012191 -0.000021353 -0.000044739 -0.000003592 0.000014317 0.000023962 0.000004114 0.000018455 0.000003568 -0.000008600 -0.000019642 -0.000032164 0.000002463 -0.000039244 -0.000007671 0.000008803 0.000032079 0.000013372 0.000005888 0.000017360 0.000034234 0.000006674 -0.000011356 -0.000017555 0.000007465 -0.000024224 0.000002729 0.000006550 0.000000032 0.000004962 224.1699999999999 AuxInfo=1/0/N:18,17,16,14,12,11,9,8,7,5,10,4,6,13,3,15,2,1/CRV:16.3,17.1/rA:48OO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s8;s6;s9;s11;s10;s12;s1s2s13;s14;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000110976 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,16,14,12,11,9,8,7,5,10,4,6,13,3,15,2,1/CRV:16.3,17.1/rA:48OO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s8;s6;s9;s11;s10;s12;s1s2s13;s14;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-355.inp" -scrdir="/scratch/" chk=000110976-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 000110976 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000270 0.000066 0.088115 0.024801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.410396e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.8817929292 240 552 240 71 71 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 48 48 48 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 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,14,12,11,9,8,7,5,10,4,6,13,3,15,2,1/CRV:16.3,17.1/rA:48OO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s8;s6;s9;s11;s10;s12;s1s2s13;s14;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274295 0.000000 1.511641 3.676203 0.000000 2.426869 4.665393 1.534123 0.000000 2.960276 5.024995 2.577921 1.544366 0.000000 2.522872 4.166907 1.534517 2.580989 3.959034 0.000000 4.353323 6.327775 3.951837 2.572615 1.544731 5.152505 0.000000 5.342644 7.094186 5.154785 3.955410 2.576980 6.497754 1.545190 0.000000 6.739918 8.474140 6.499698 5.155502 3.962170 7.734730 2.582928 1.545304 0.000000 2.907906 3.749146 2.522396 3.917342 5.098743 1.541709 6.447512 7.675354 9.012013 0.000000 7.853910 9.422060 7.736503 6.501168 5.158689 9.063653 3.965436 2.581724 1.545401 10.256914 0.000000 9.234639 10.816876 9.067242 7.738562 6.507668 10.317251 5.166056 3.965590 2.583157 11.584702 1.545422 0.000000 2.527293 2.444257 2.982907 4.333985 5.324286 2.520869 6.691071 7.815570 9.177842 1.542305 10.354110 11.708179 0.000000 10.402364 11.859816 10.319113 9.068405 7.741285 11.637440 6.512215 5.164352 3.966284 12.839511 2.582653 1.545544 12.912367 0.000000 1.401197 1.248116 2.563447 3.724971 4.359235 2.924855 5.732489 6.689360 8.081450 2.595251 9.157753 10.542998 1.531703 11.678494 0.000000 11.769248 13.252216 11.642106 10.322250 9.074823 12.900473 7.749826 6.512511 5.166971 14.161706 3.966651 2.583832 14.259170 1.545473 13.053771 0.000000 12.965421 14.350315 12.901902 11.642887 10.324067 14.214707 9.079826 7.747181 6.513377 15.422324 5.165518 3.967077 15.479826 2.582879 14.222865 1.545978 0.000000 14.315875 15.730484 14.213750 12.899254 11.642953 15.477100 10.326905 9.074017 7.744089 16.734350 6.507941 5.160967 16.814477 3.961813 15.583205 2.577142 1.544242 0.000000 2.093838 4.063776 1.110222 2.178391 2.763112 2.173922 4.225586 5.233144 6.655389 2.794248 7.775877 9.167325 3.426229 10.337426 3.030090 11.709644 12.906626 14.260316 0.000000 2.640336 4.638988 2.158476 1.108133 2.185072 2.843540 2.800154 4.249102 5.275940 4.190831 6.687452 7.823692 4.389120 9.207131 3.785354 10.390783 11.755658 12.958033 3.081403 0.000000 3.392729 5.643939 2.151448 1.109934 2.184620 2.751935 2.825083 4.257137 5.295268 4.216460 6.695733 7.837009 4.954312 9.212414 4.604983 10.398784 11.757500 12.961923 2.562953 1.783269 0.000000 3.374527 5.413652 2.823479 2.179941 1.110525 4.224964 2.179361 2.800716 4.244838 5.237064 5.268602 6.677647 5.620068 7.809279 4.722148 9.191758 10.369656 11.729584 2.553151 3.098739 2.522703 0.000000 2.566949 4.307114 2.791897 2.170887 1.106224 4.257597 2.184597 2.821918 4.263358 5.177288 5.294654 6.703924 5.085853 7.840387 3.878732 9.223894 10.405203 11.765977 3.027039 2.540848 3.090863 1.777380 0.000000 3.459808 5.227338 2.154878 2.869695 4.250052 1.106201 5.315837 6.686082 7.850713 2.193909 9.204356 10.407724 3.493097 11.749832 3.981001 12.974614 14.308218 15.539788 2.465963 3.292534 2.596721 4.359617 4.784789 0.000000 2.858713 4.330714 2.177133 2.768177 4.252147 1.108184 5.242344 6.676693 7.792698 2.188724 9.191613 10.360637 2.766423 11.737623 3.178750 12.935976 14.297840 15.507431 3.091958 2.584678 2.968385 4.759915 4.513641 1.783635 0.000000 4.966421 7.089853 4.242441 2.798847 2.184415 5.249933 1.110898 2.179933 2.809376 6.649707 4.250709 5.279419 7.121054 6.686439 6.350570 7.822259 9.202383 10.377828 4.460234 3.109562 2.594852 2.542768 3.100845 5.185699 5.349836 0.000000 4.464262 6.289601 4.233516 2.807335 2.179584 5.295020 1.110086 2.179036 2.813055 6.618433 4.255387 5.289099 6.720755 6.696821 5.759161 7.836939 9.217473 10.396170 4.753852 2.577737 3.168894 3.095062 2.532327 5.567786 5.155345 1.777163 0.000000 5.579324 7.372274 5.276616 4.239110 2.803788 6.656700 2.179728 1.110267 2.179575 7.761765 2.807741 4.248804 8.014978 5.276583 6.927728 6.684042 7.817869 9.194151 5.120249 4.779046 4.433969 2.568765 3.146031 6.749104 7.004677 2.536558 3.094634 0.000000 5.142058 6.612072 5.272512 4.246169 2.803207 6.694327 2.178738 1.109783 2.180325 7.738108 2.812676 4.257032 7.665493 5.287186 6.394851 6.697692 7.832956 9.211476 5.381815 4.451880 4.792584 3.120494 2.593350 7.048166 6.858468 3.094688 2.531538 1.775613 0.000000 7.148755 9.054927 6.677763 5.269714 4.250609 7.797225 2.810578 2.180405 1.110469 9.154875 2.179937 2.808418 9.493071 4.250796 8.528403 5.279605 6.687402 7.816155 6.804161 5.444306 5.173806 4.440409 4.795972 7.760457 7.862770 2.579380 3.135914 2.536578 3.095927 0.000000 6.816397 8.450058 6.678809 5.280361 4.253616 7.834524 2.814135 2.180332 1.110182 9.139416 2.179999 2.815146 9.204000 4.257412 8.104823 5.291169 6.698768 7.830875 7.006628 5.165209 5.489806 4.783165 4.455311 8.027330 7.738560 3.135151 2.587730 3.095417 2.534573 1.776328 0.000000 3.207738 4.049884 2.750136 4.228808 5.208134 2.176227 6.642565 7.748275 9.151573 1.107896 10.310105 11.691480 2.185190 12.879774 2.979809 14.246626 15.453227 16.804030 2.560471 4.744920 4.476372 5.113331 5.304198 2.530561 3.099138 6.826794 6.982778 7.678851 7.821603 9.283250 9.405689 0.000000 3.952282 4.597825 3.491916 4.759424 6.056572 2.195826 7.327970 8.626397 9.908760 1.104924 11.204670 12.490417 2.180582 13.785136 3.523334 15.073058 16.366508 17.649364 3.786203 4.935792 4.903554 6.212574 6.203405 2.531919 2.553918 7.437050 7.447971 8.729901 8.741762 9.986762 10.002162 1.778041 0.000000 8.010433 9.626573 7.812167 6.672152 5.270135 9.172370 4.248779 2.806456 2.179697 10.315410 1.110272 2.179777 10.498899 2.809437 9.326734 4.251010 5.279237 6.682627 7.694200 7.030939 6.804634 5.143413 5.468386 9.244660 9.426887 4.440774 4.785458 2.574677 3.131208 2.537412 3.095216 10.251609 11.278318 0.000000 7.723743 9.069341 7.820404 6.686492 5.279829 9.210497 4.255918 2.813158 2.180025 10.309165 1.110119 2.180077 10.246362 2.812481 8.949810 4.256553 5.286285 6.691352 7.881981 6.822010 7.052587 5.450216 5.180967 9.475532 9.329002 4.787802 4.448794 3.134706 2.587618 3.095453 2.532793 10.370788 11.298899 1.775809 0.000000 9.296357 10.804297 9.201677 7.827036 6.693923 10.397318 5.289516 4.257333 2.813693 11.689523 2.180418 1.110235 11.734561 2.180185 10.566942 2.814941 4.257467 5.282486 9.430534 7.754217 7.973851 7.036718 6.832988 10.546188 10.324947 5.462857 5.176934 4.787122 4.453613 3.132426 2.589237 11.896868 12.569965 3.095583 2.534949 0.000000 9.533083 11.273783 9.191457 7.811251 6.683281 10.359976 5.280331 4.250415 2.810351 11.691729 2.179994 1.110388 11.952662 2.180120 10.885321 2.810235 4.252934 5.275188 9.271248 7.934895 7.751541 6.799217 7.050891 10.335496 10.409653 5.157427 5.465256 4.438699 4.788212 2.578085 3.138157 11.790072 12.547964 2.535947 3.095497 1.776026 0.000000 3.341180 2.618990 3.906664 5.328695 6.202723 3.492178 7.627022 8.661342 10.071751 2.210331 11.177934 12.573542 1.103536 13.721225 2.132421 15.104371 16.277878 17.645089 4.140142 5.450347 5.952243 6.396796 5.884838 4.361506 3.827368 8.091519 7.704230 8.796602 8.446323 10.425050 10.134889 2.483161 2.615509 11.276328 11.017381 12.630226 12.853902 0.000000 3.076909 2.822223 3.552865 4.679186 5.786085 2.882249 7.014112 8.218940 9.487639 2.183978 10.725769 12.010406 1.108627 13.264919 2.121851 14.556837 15.819948 17.108845 4.227285 4.474310 5.286815 6.250466 5.545893 3.863110 2.687556 7.438673 6.874032 8.547098 8.063729 9.802923 9.389049 3.091027 2.445961 10.972878 10.612060 11.938499 12.257089 1.769298 0.000000 10.516135 12.017840 10.371270 9.187358 7.811476 11.717731 6.684478 5.276142 4.250526 12.881475 2.808188 2.179782 13.023787 1.110346 11.806449 2.179870 2.809980 4.248958 10.271374 9.455295 9.287755 7.720802 7.953997 11.777046 11.918310 6.805223 7.041703 5.152096 5.458859 4.442194 4.788145 12.828122 13.840320 2.577444 3.132029 3.095386 2.536910 13.796410 13.460638 0.000000 10.308072 11.585131 10.385836 9.205616 7.826076 11.755768 6.696237 5.287120 4.256431 12.885041 2.813557 2.180318 12.829803 1.110288 11.519792 2.179964 2.811665 4.251577 10.421327 9.308503 9.478330 7.936699 7.767622 11.967049 11.848904 7.043134 6.824155 5.461147 5.174283 4.787569 4.450332 12.932307 13.865548 3.135555 2.586692 2.534023 3.095752 13.594512 13.176644 1.775871 0.000000 11.823708 13.248185 11.752788 10.394203 9.214809 12.970191 7.837867 6.699336 5.290665 14.253383 4.258804 2.815315 14.286883 2.181283 13.079229 1.110260 2.179719 2.804198 11.922442 10.344060 10.507420 9.461188 9.323902 13.091285 12.912973 7.951951 7.766940 7.043425 6.829859 5.462808 5.179289 14.421433 15.144784 4.789518 4.453630 2.590068 3.135248 15.157727 14.503592 3.096268 2.535909 0.000000 12.003815 13.626710 11.738008 10.375974 9.200570 12.933651 7.825782 6.688950 5.283919 14.248225 4.253822 2.813084 14.459526 2.181005 13.330740 1.110375 2.179736 2.802279 11.789824 10.474188 10.333626 9.279131 9.478091 12.915670 12.974499 7.739762 7.956598 6.805083 7.046474 5.160470 5.470137 14.326267 15.119660 4.443106 4.790012 3.139421 2.582400 15.337366 14.760168 2.536576 3.096160 1.776040 0.000000 12.889090 14.123505 12.954424 11.749057 10.386860 14.310770 9.211619 7.828559 6.692822 15.459374 5.283649 4.253317 15.410220 2.810036 14.092101 2.178454 1.109249 2.181836 12.973092 11.834147 11.965905 10.465092 10.349653 14.486105 14.388296 9.463555 9.309246 7.942718 7.756339 7.039501 6.821723 15.496232 16.433377 5.458842 5.168791 4.447533 4.785793 16.170482 15.745143 3.132189 2.582116 2.532669 3.093578 0.000000 13.051545 14.475905 12.938340 11.730489 10.371553 14.275179 9.198969 7.817009 6.685267 15.451918 5.277001 4.249978 15.567502 2.807344 14.322774 2.178073 1.109284 2.182120 12.848541 11.945722 11.811422 10.298030 10.485816 14.325310 14.441189 9.283974 9.465829 7.729362 7.944714 6.805844 7.043077 15.404905 16.407644 5.154747 5.458164 4.786823 4.442232 16.335935 15.979003 2.577316 3.130876 3.093268 2.533852 1.774658 0.000000 14.400404 15.764560 14.345709 12.999077 11.793175 15.577489 10.435228 9.249239 7.869079 16.853286 6.729046 5.322088 16.878241 4.286081 15.643649 2.845141 2.198214 1.106521 14.475695 12.963387 13.092201 11.981517 11.883920 15.680036 15.531183 10.519003 10.386352 9.497191 9.346330 7.984120 7.798734 16.992888 17.752594 7.073794 6.854659 5.209530 5.497951 17.730154 17.104440 4.814880 4.475612 2.619478 3.165910 2.546995 3.108397 0.000000 14.545084 16.081480 14.329060 12.979920 11.777632 15.542329 10.421714 9.237501 7.860326 16.844354 6.722039 5.317108 17.020948 4.282903 15.851321 2.842597 2.198142 1.106522 14.361674 13.063482 12.947814 11.833226 12.001684 15.528306 15.578025 10.354188 10.525283 9.316775 9.502621 7.774956 7.991688 16.907282 17.726439 6.839056 7.075454 5.501100 5.196913 17.880385 17.319198 4.470864 4.814424 3.164977 2.614527 3.108184 2.549123 1.785625 0.000000 15.161228 16.516860 15.097379 13.820331 12.520217 16.395424 11.251605 9.943641 8.674352 17.618608 7.362782 6.101051 17.674152 4.781899 16.411867 3.540887 2.205253 1.105726 15.105545 13.907872 13.907922 12.565547 12.604012 16.471315 16.456960 11.334708 11.353357 10.010187 10.028415 8.786006 8.800775 17.654111 18.554891 7.460424 7.470133 6.272379 6.264850 18.474714 17.996467 4.937063 4.940902 3.821279 3.818657 2.531410 2.530052 1.787222 1.787451 0.000000 C16H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,14,12,11,9,8,7,5,10,4,6,13,3,15,2,1/CRV:16.3,17.1/rA:48OO1CCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s8;s6;s9;s11;s10;s12;s1s2s13;s14;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5797961 0.0652380 0.0633961 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= 14196 NPrTT= 69846 LenC2= 10135 LenP2D= 31395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.10D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 218 220 221 222 222 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.598323031540 -776.774746557868 -0.176423526329 -776.888524734157 -0.113778176289 -775.806689212167 1.081835521990 -777.014707199284 -1.208017987117 -777.099569760819 -0.084862561535 -777.110995685323 -0.011425924504 -777.112399391339 -0.001403706016 -777.112496441370 -0.000097050031 -777.112664012557 -0.000167571186 -777.112663617461 0.000000395096 -777.112664440892 -0.000000823431 -777.112664861744 -0.000000420851 -777.112664969619 -0.000000107875 -777.112664974721 -0.000000005103 -777.112664974824 -0.000000000103 -777.112664974812 0.000000000013 -777.112664975 17 7.729377164746e+02 -4.248970367952e+03 1.478038193573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194734 IEndB= 194734 NGot= 402653184 MDV= 402532931 LenX= 402532931 LenY= 402474890 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652460 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= 590000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.77D+02 5.20D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 5.00D+01 1.77D+00. 144 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.74D-01 5.50D-02. 143 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 8.10D-05 6.93D-04. 57 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 5.03D-09 7.62D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.05D-13 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.43D-15 Solved reduced A of dimension 635 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.661 3.439 166.049 -0.629 0.065 141.378 272.174 12.783 297.950 -3.721 -7.196 246.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3520.400S Wed Aug 9 18:19:44 2017 -18.79235 -18.74588 -10.02215 -9.96706 -9.91920 -9.91649 -9.91471 -9.90028 -9.88609 -9.88563 -9.88370 -9.88262 -9.88214 -9.88133 -9.88124 -9.88099 -9.88090 -9.87578 -0.99047 -0.92087 -0.75155 -0.73230 -0.72328 -0.70896 -0.68885 -0.66476 -0.63860 -0.61055 -0.58169 -0.56826 -0.55078 -0.52310 -0.51086 -0.50501 -0.50317 -0.49492 -0.44961 -0.42887 -0.42492 -0.41539 -0.41324 -0.40267 -0.39438 -0.38945 -0.37532 -0.37356 -0.36978 -0.35987 -0.35403 -0.35095 -0.34634 -0.33225 -0.32793 -0.32269 -0.31623 -0.31428 -0.31003 -0.30218 -0.29890 -0.28998 -0.28582 -0.28180 -0.27765 -0.27375 -0.27188 -0.26865 -0.26754 -0.26689 -0.24785 -0.24116 -0.21272 -0.03935 0.04472 0.07761 0.08492 0.08820 0.08843 0.09205 0.09436 0.09948 0.10088 0.10982 0.11877 0.12083 0.13200 0.14072 0.14113 0.14476 0.14585 0.15212 0.15427 0.15610 0.15945 0.16046 0.16848 0.17124 0.17726 0.18241 0.18264 0.18320 0.18939 0.19208 0.19397 0.19624 0.20060 0.20214 0.20490 0.20826 0.21719 0.22058 0.22220 0.22970 0.23458 0.23688 0.24152 0.24749 0.25023 0.25098 0.26686 0.27421 0.27889 0.28248 0.28424 0.28962 0.29685 0.30832 0.31006 0.31189 0.31275 0.31466 0.32495 0.32920 0.33292 0.34427 0.35123 0.35369 0.36376 0.36883 0.37689 0.38116 0.38843 0.39310 0.40299 0.40640 0.42050 0.43035 0.43396 0.44833 0.45885 0.46766 0.47543 0.48148 0.48916 0.49524 0.50020 0.50810 0.51671 0.52228 0.52585 0.54540 0.54824 0.55756 0.55890 0.56568 0.57992 0.63126 0.67266 0.71461 0.72444 0.77077 0.81106 0.82636 0.82981 0.84422 0.85614 0.86709 0.88475 0.90468 0.91212 0.93398 0.95126 0.96034 0.96127 0.97370 0.97945 0.98784 0.99537 1.00313 1.01713 1.02315 1.02792 1.03903 1.05728 1.07884 1.08444 1.08677 1.10143 1.11093 1.12045 1.12904 1.14153 1.14761 1.15983 1.16271 1.17650 1.18108 1.18175 1.18637 1.19498 1.21077 1.22029 1.25059 1.28494 1.31875 1.34800 1.36028 1.38108 1.44171 1.50888 1.57391 1.63910 1.77380 22.39082 22.47267 22.51023 22.54622 22.56017 22.58396 22.60756 22.62759 22.63490 22.64712 22.65242 22.66872 22.68343 22.69409 22.69639 22.69807 41.50431 41.57495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246396 -0.226494 0.011206 -0.423394 -0.375029 -0.431842 -0.387188 -0.388636 -0.386269 -0.426871 -0.384828 -0.382185 -0.505788 -0.372649 0.197104 -0.353503 -0.356615 -0.696943 0.212703 0.217729 0.194249 0.183107 0.241254 0.218839 0.213262 0.187429 0.198651 0.192500 0.201399 0.191193 0.195047 0.214581 0.228477 0.192103 0.195437 0.192553 0.190538 0.255098 0.242630 0.188698 0.190397 0.187941 0.186842 0.195282 0.194452 0.209774 0.209266 0.214886 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 O O C C C C C C C C C C C C C C C C -0.246396 -0.226494 0.223909 -0.011416 0.049332 0.000260 -0.001108 0.005263 -0.000029 0.016188 0.002713 0.000907 -0.008060 0.006446 0.197104 0.021280 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