Gaussian 09 GINC-KIMIK2065 CBGUSER 000273435 EM64L-G09RevD.01 13-Mar-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 352.20979999999975 0 1 AuxInfo=1/0/N:27,21,22,17,24,20,25,13,19,26,10,14,23,12,18,16,8,15,11,9,5,7,3,4,6,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1/rA:49OOOO1O1OO1CCCCCCC3CC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s8;s3s9;s10s12;s11;s1s2;s4s10;s11;s14s16;s5s9;s14;s15;s15;s6s18;s20;s23s24;s6s7;s26;s8;s10;s12;s13;s13;s17;s17;s17;s19;s3;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10351.inp" -scrdir="/scratch/" chk=000273435.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273435 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 21 22 22 22 23 24 24 25 26 27 27 27 9 15 11 15 12 37 16 19 23 26 26 9 10 11 28 12 19 13 16 29 14 17 13 30 31 32 18 20 21 22 18 33 34 35 23 36 24 38 39 40 41 42 43 44 25 25 45 46 27 47 48 49 1.4198 1.4345 1.4325 1.4478 1.4212 0.9772 1.2093 1.2039 1.3961 1.3974 1.2034 1.551 1.5504 1.5556 1.1169 1.5684 1.5432 1.541 1.5331 1.1168 1.528 1.5356 1.5324 1.1169 1.116 1.1045 1.4121 1.3937 1.5146 1.5214 1.4851 1.0999 1.0972 1.0948 1.3995 1.1043 1.4017 1.0931 1.1046 1.0954 1.0957 1.0972 1.097 1.1001 1.404 1.3933 1.0913 1.0885 1.4826 1.1035 1.1012 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 9 11 12 23 9 9 9 10 10 11 1 1 1 8 8 12 8 8 8 13 13 16 2 2 2 8 8 14 3 3 3 9 9 13 10 10 10 12 12 31 11 11 18 1 1 1 2 2 21 4 4 10 11 11 11 33 33 34 14 14 16 5 5 9 14 14 24 15 15 15 39 39 40 15 15 15 42 42 43 6 6 18 20 20 25 23 23 24 6 6 7 26 26 26 47 47 48 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 15 37 26 10 11 28 11 28 28 8 12 19 12 19 19 13 16 29 16 29 29 8 14 17 14 17 17 9 13 30 13 30 30 12 31 32 31 32 32 18 20 20 2 21 22 21 22 22 10 18 18 33 34 35 34 35 35 16 23 23 9 36 36 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 18 25 25 25 45 45 24 46 46 7 27 27 47 48 49 48 49 49 119.2695 121.7776 112.5923 122.6357 105.9202 112.3717 109.5292 113.496 108.8164 106.6558 112.7575 103.7042 113.0025 106.736 110.6112 109.5823 108.4044 113.9086 109.0872 107.9166 109.8347 107.6461 112.4877 109.307 102.0799 112.5525 110.9899 108.8817 112.1306 112.4406 102.8163 105.7375 109.4384 114.4235 107.7488 112.2193 110.9773 110.2986 111.4953 104.141 117.717 121.5586 120.5712 109.4682 114.5546 103.1825 106.6739 107.4985 115.2252 120.9041 124.9284 114.1672 110.5055 111.0284 112.5871 105.999 107.7548 108.6953 116.8079 117.8717 125.3203 125.231 121.7461 113.0226 120.217 119.1965 120.5855 110.7286 112.2896 111.5406 106.8332 108.2512 106.9625 111.3184 110.667 110.9424 108.5722 106.9902 108.2134 123.4077 114.1105 122.2889 120.5074 119.7319 119.7604 118.5269 119.7247 121.7435 121.6908 107.4898 130.8015 112.688 111.3213 110.0341 108.4688 106.5071 107.5816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 15 15 15 9 9 9 15 15 15 11 11 11 37 37 37 26 26 23 23 10 10 10 11 11 11 28 28 28 9 9 9 11 11 11 28 28 28 9 9 9 10 10 10 28 28 28 1 1 1 8 8 8 19 19 19 1 1 8 8 12 12 8 8 8 16 16 16 29 29 29 8 8 13 13 29 29 2 2 8 8 17 17 2 2 2 8 8 8 14 14 14 3 3 3 9 9 9 30 30 30 11 11 20 20 11 11 18 18 1 1 1 2 2 2 22 22 22 1 1 1 2 2 2 21 21 21 4 4 10 10 14 14 16 16 14 14 38 38 6 6 18 18 20 20 45 45 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 26 26 9 9 9 15 15 15 11 11 11 15 15 15 12 12 12 23 23 26 26 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 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 8 12 19 2 21 22 8 14 17 1 21 22 9 13 30 18 25 7 27 1 12 19 1 12 19 1 12 19 13 16 29 13 16 29 13 16 29 2 14 17 2 14 17 2 14 17 3 13 30 3 13 30 3 13 30 5 36 5 36 5 36 12 31 32 12 31 32 12 31 32 4 18 4 18 4 18 18 20 18 20 18 20 33 34 35 33 34 35 33 34 35 10 31 32 10 31 32 10 31 32 16 23 16 23 24 38 24 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 14 23 14 23 6 25 6 25 25 45 25 45 24 46 24 46 23 46 23 46 47 48 49 47 48 49 -41.8261 -156.8955 84.53 54.9974 -64.7439 169.2237 -31.5103 94.2824 -150.5263 -14.5677 109.9029 -125.9793 -84.3324 34.6637 158.2187 57.4873 -127.4639 9.3618 -172.0219 -133.1532 -19.9239 99.2205 -8.7 104.5294 -136.3262 109.6502 -137.1205 -17.9761 8.4696 128.6124 -111.1039 -115.2811 4.8618 125.1454 126.1437 -113.7135 6.5701 42.714 -81.2993 156.3808 162.8711 38.8579 -83.462 -77.3167 158.67 36.3501 -93.8352 143.2949 19.5846 146.8831 24.0132 -99.6971 27.0728 -95.7972 140.4925 -12.521 167.6855 114.9708 -64.8226 -127.6206 52.586 6.5132 128.1286 -115.815 -117.2991 4.3163 120.3727 125.6168 -112.7678 3.2886 133.9116 -46.2698 -105.6715 74.1471 12.8217 -167.3597 -171.5693 12.906 -45.8139 138.6614 77.6875 -97.8371 -61.2017 56.1233 178.2543 178.7284 -63.9465 58.1844 54.3004 171.6254 -66.2436 -141.3628 95.8355 -19.3546 -18.6902 -141.492 103.3179 101.8206 -20.9811 -136.1712 4.4083 -175.446 179.9792 0.125 176.2601 -3.3765 0.8618 -178.7748 -40.6263 78.6987 -161.2492 -161.9147 -42.5897 77.4624 78.8716 -161.8033 -41.7512 85.1856 -153.9762 -33.8408 -159.1718 -38.3335 81.8018 -40.4157 80.4226 -159.4421 -137.7213 42.1209 42.4686 -137.6893 173.4344 -1.2186 -6.4062 178.9408 -0.7929 179.3961 178.8387 -0.9724 -173.8186 5.3978 1.2925 -179.4911 -0.2626 -179.4624 179.5484 0.3486 -19.1157 -141.2401 99.5857 159.3289 37.2045 -81.9698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18905 LenP2D= 59750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.32D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00135 0.00266 0.00294 0.00384 0.00475 0.00573 0.00724 0.01070 0.01198 0.01372 0.01502 0.01655 0.01786 0.02030 0.02092 0.02110 0.02123 0.02139 0.02222 0.02707 0.02804 0.03360 0.03812 0.03915 0.04282 0.04365 0.04581 0.04696 0.04901 0.05311 0.05380 0.05495 0.05550 0.05657 0.05725 0.05777 0.05790 0.05821 0.05946 0.06014 0.06169 0.06178 0.06654 0.07003 0.07107 0.07199 0.07437 0.07815 0.08024 0.08496 0.09031 0.09872 0.10229 0.11182 0.11888 0.14612 0.15375 0.15750 0.15911 0.15945 0.15983 0.15987 0.15999 0.16000 0.16005 0.16021 0.16027 0.16039 0.16094 0.16135 0.16259 0.16689 0.16804 0.17304 0.18369 0.18730 0.19348 0.19770 0.21090 0.22109 0.23055 0.23650 0.24400 0.24883 0.24970 0.25090 0.25275 0.25633 0.25848 0.26694 0.27641 0.27896 0.28473 0.28842 0.29228 0.29425 0.30351 0.31087 0.31825 0.31934 0.32049 0.32124 0.32406 0.32815 0.32979 0.33270 0.33321 0.33346 0.33558 0.33681 0.33698 0.33905 0.34010 0.34034 0.34149 0.34215 0.34275 0.34482 0.34611 0.34667 0.34784 0.34989 0.36074 0.37302 0.37729 0.39890 0.40829 0.40907 0.43455 0.44248 0.45172 0.45767 0.46065 0.46463 0.46929 0.54251 0.59643 0.88988 1.01726 1.02228 RFO step: Lambda=-3.25228980D-08. 1 2 0.00126961 0.00000091 0.00000076 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 2.76332 2.77736 2.79971 2.83586 2.75767 1.87297 2.39310 2.35658 2.68581 2.68952 2.35101 2.96173 2.97672 2.95540 2.09109 2.96253 2.91834 2.96707 2.89962 2.08458 2.90923 2.92711 2.89619 2.09491 2.07919 2.08735 2.69707 2.66633 2.90566 2.89149 2.82066 2.08443 2.08520 2.08682 2.69264 2.11868 2.66576 2.06455 2.08153 2.08364 2.08531 2.08476 2.08392 2.08148 2.65644 2.66787 2.06947 2.06684 2.84266 2.08153 2.07777 2.08945 2.02691 2.07079 1.90415 2.11087 1.85482 1.95363 1.92149 1.97888 1.89887 1.85613 1.97620 1.86994 1.97105 1.83071 1.95227 1.85128 1.84687 2.02381 1.94215 1.87840 1.91974 1.85149 1.95042 1.93113 1.80132 1.95725 1.91992 1.89691 1.97764 1.90432 1.94028 1.81739 1.87016 1.95121 1.82918 1.96808 1.92690 1.94598 1.90634 1.88680 2.07537 2.10304 2.09605 1.92485 1.99958 1.82961 1.85689 1.88725 1.96406 2.08646 2.14973 2.04573 1.91301 1.91410 1.94565 1.89254 1.89104 1.90661 2.06099 2.06710 2.15404 2.19386 2.11207 1.97680 2.10042 2.06770 2.11490 1.93177 1.94956 1.89147 1.89738 1.91577 1.87702 1.92177 1.91226 1.92140 1.90133 1.89672 1.91013 2.14458 2.01814 2.11901 2.10116 2.09517 2.08685 2.08234 2.07583 2.12497 2.14411 1.91068 2.22838 1.93987 1.92174 1.88036 1.93318 1.88063 1.90657 -0.75821 -2.76798 1.48321 0.99782 -1.09634 3.02541 -0.63531 1.55910 -2.69760 -0.24913 1.92911 -2.24036 1.14619 -3.12106 -0.96122 0.95382 -2.24513 0.19702 -2.93956 -2.34989 -0.31684 1.68222 -0.18081 1.85224 -2.43189 1.87975 -2.37039 -0.37133 -0.07926 2.00123 -2.16408 -2.23261 -0.15212 1.96575 1.98925 -2.21345 -0.09557 0.84723 -1.33274 2.83724 2.94535 0.76538 -1.34783 -1.25189 2.85133 0.73812 -1.50720 2.70903 0.63941 2.67109 0.60413 -1.46549 0.60248 -1.46447 2.74909 0.16707 -3.00693 2.42085 -0.75315 -1.87597 1.23321 0.45581 2.57572 -1.59489 -1.71823 0.40169 2.51426 2.55532 -1.60795 0.50462 2.65854 -0.53516 -1.56145 1.52803 0.49292 -2.70078 -2.95007 0.33289 -0.75949 2.52346 1.36692 -1.63331 -1.02415 1.05167 -3.11771 -3.10763 -1.03181 1.08200 1.02654 3.10236 -1.06702 -2.77158 1.37723 -0.70689 -0.65503 -2.78941 1.40965 1.35824 -0.77613 -2.86026 0.07136 -3.02247 3.07217 -0.02166 3.02213 -0.09985 0.02357 -3.09841 -0.93137 1.18546 -3.03302 -3.06295 -0.94611 1.11859 1.15648 -3.00987 -0.94516 1.27994 -2.91241 -0.81095 -2.94985 -0.85901 1.24245 -0.90404 1.18680 -2.99493 -2.59948 0.49179 0.59627 -2.59564 3.08444 0.00344 -0.00667 -3.08766 -0.00689 3.14037 3.11455 -0.02137 -3.07219 0.05971 0.01296 -3.13833 -0.01131 3.14026 3.12464 -0.00698 -0.69360 -2.84243 1.36303 2.45332 0.30448 -1.77324 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00005 0.00012 -0.00009 -0.00004 0.00017 -0.00005 0.00003 0.00019 0.00107 0.00086 0.00069 0.00132 0.00122 0.00122 -0.00168 -0.00154 -0.00159 0.00035 0.00031 0.00045 0.00071 0.00065 -0.00025 -0.00032 -0.00021 -0.00030 -0.00032 -0.00026 -0.00036 -0.00038 -0.00021 -0.00031 -0.00033 0.00060 0.00074 0.00064 0.00062 0.00075 0.00065 0.00064 0.00077 0.00067 -0.00025 -0.00011 -0.00004 -0.00024 -0.00011 -0.00004 -0.00030 -0.00016 -0.00009 -0.00035 -0.00023 -0.00032 -0.00025 -0.00013 -0.00022 -0.00045 -0.00033 -0.00041 0.00019 0.00019 0.00028 0.00028 0.00031 0.00032 -0.00065 -0.00054 -0.00060 -0.00071 -0.00060 -0.00067 -0.00074 -0.00063 -0.00069 -0.00068 -0.00082 -0.00056 -0.00070 -0.00053 -0.00067 -0.00073 -0.00072 -0.00064 -0.00063 -0.00076 -0.00074 0.00023 0.00020 0.00020 -0.00007 -0.00010 -0.00009 0.00007 0.00004 0.00005 0.00050 0.00038 0.00056 0.00048 0.00035 0.00053 0.00038 0.00025 0.00043 0.00060 0.00028 0.00060 0.00027 -0.00014 -0.00015 -0.00013 -0.00013 -0.00023 -0.00013 -0.00018 -0.00026 -0.00016 -0.00021 0.00002 0.00012 0.00007 0.00073 0.00079 0.00067 0.00049 0.00056 0.00044 0.00053 0.00059 0.00047 -0.00003 0.00031 0.00011 0.00046 -0.00030 -0.00023 -0.00064 -0.00057 -0.00007 -0.00004 -0.00007 -0.00003 0.00010 0.00007 0.00003 0.00000 0.00012 0.00015 0.00009 0.00012 -0.00300 -0.00278 -0.00303 -0.00308 -0.00286 -0.00310 2.76340 2.77720 2.79969 2.83592 2.75754 1.87292 2.39310 2.35664 2.68587 2.68943 2.35104 2.96171 2.97679 2.95550 2.09108 2.96275 2.91816 2.96699 2.89962 2.08458 2.90928 2.92712 2.89622 2.09491 2.07921 2.08736 2.69708 2.66631 2.90568 2.89146 2.82067 2.08443 2.08520 2.08683 2.69260 2.11866 2.66579 2.06455 2.08152 2.08366 2.08532 2.08476 2.08392 2.08150 2.65644 2.66787 2.06947 2.06684 2.84269 2.08157 2.07775 2.08941 2.02672 2.07069 1.90430 2.11086 1.85486 1.95362 1.92152 1.97881 1.89884 1.85615 1.97614 1.86989 1.97103 1.83070 1.95249 1.85118 1.84693 2.02380 1.94205 1.87848 1.91974 1.85148 1.95066 1.93094 1.80141 1.95715 1.91986 1.89694 1.97766 1.90421 1.94037 1.81741 1.87001 1.95133 1.82937 1.96810 1.92691 1.94596 1.90620 1.88674 2.07530 2.10312 2.09605 1.92473 1.99966 1.82974 1.85708 1.88691 1.96408 2.08651 2.14980 2.04561 1.91299 1.91409 1.94571 1.89254 1.89104 1.90659 2.06094 2.06711 2.15409 2.19386 2.11206 1.97681 2.10041 2.06770 2.11491 1.93178 1.94961 1.89143 1.89741 1.91575 1.87698 1.92189 1.91222 1.92130 1.90135 1.89676 1.91010 2.14452 2.01819 2.11901 2.10118 2.09515 2.08684 2.08232 2.07584 2.12498 2.14413 1.91065 2.22839 1.93977 1.92168 1.88048 1.93309 1.88059 1.90674 -0.75825 -2.76795 1.48340 0.99889 -1.09547 3.02610 -0.63400 1.56032 -2.69638 -0.25081 1.92757 -2.24195 1.14654 -3.12075 -0.96077 0.95453 -2.24449 0.19677 -2.93989 -2.35010 -0.31715 1.68189 -0.18107 1.85188 -2.43226 1.87954 -2.37069 -0.37165 -0.07865 2.00197 -2.16344 -2.23199 -0.15137 1.96640 1.98989 -2.21267 -0.09490 0.84698 -1.33285 2.83719 2.94510 0.76528 -1.34787 -1.25219 2.85117 0.73802 -1.50755 2.70880 0.63909 2.67084 0.60400 -1.46571 0.60204 -1.46480 2.74868 0.16725 -3.00675 2.42113 -0.75288 -1.87565 1.23353 0.45516 2.57519 -1.59549 -1.71894 0.40109 2.51359 2.55458 -1.60858 0.50393 2.65787 -0.53598 -1.56201 1.52733 0.49239 -2.70145 -2.95080 0.33217 -0.76013 2.52283 1.36617 -1.63405 -1.02393 1.05187 -3.11750 -3.10770 -1.03191 1.08190 1.02661 3.10240 -1.06697 -2.77108 1.37761 -0.70634 -0.65456 -2.78905 1.41018 1.35862 -0.77588 -2.85983 0.07196 -3.02219 3.07277 -0.02138 3.02198 -0.10000 0.02345 -3.09854 -0.93160 1.18533 -3.03320 -3.06320 -0.94627 1.11838 1.15651 -3.00975 -0.94510 1.28067 -2.91162 -0.81028 -2.94935 -0.85845 1.24289 -0.90351 1.18739 -2.99446 -2.59952 0.49210 0.59639 -2.59519 3.08414 0.00321 -0.00731 -3.08823 -0.00697 3.14033 3.11448 -0.02141 -3.07209 0.05978 0.01299 -3.13832 -0.01119 3.14041 3.12473 -0.00686 -0.69660 -2.84521 1.36001 2.45024 0.30163 -1.77634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.008086 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.668442e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 21 22 22 22 23 24 24 25 26 27 27 27 9 15 11 15 12 37 16 19 23 26 26 9 10 11 28 12 19 13 16 29 14 17 13 30 31 32 18 20 21 22 18 33 34 35 23 36 24 38 39 40 41 42 43 44 25 25 45 46 27 47 48 49 1.4623 1.4697 1.4815 1.5007 1.4593 0.9911 1.2664 1.247 1.4213 1.4232 1.2441 1.5673 1.5752 1.5639 1.1066 1.5677 1.5443 1.5701 1.5344 1.1031 1.5395 1.549 1.5326 1.1086 1.1003 1.1046 1.4272 1.411 1.5376 1.5301 1.4926 1.103 1.1034 1.1043 1.4249 1.1212 1.4107 1.0925 1.1015 1.1026 1.1035 1.1032 1.1028 1.1015 1.4057 1.4118 1.0951 1.0937 1.5043 1.1015 1.0995 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 9 11 12 23 9 9 9 10 10 11 1 1 1 8 8 12 8 8 8 13 13 16 2 2 2 8 8 14 3 3 3 9 9 13 10 10 10 12 12 31 11 11 18 1 1 1 2 2 21 4 4 10 11 11 11 33 33 34 14 14 16 5 5 9 14 14 24 15 15 15 39 39 40 15 15 15 42 42 43 6 6 18 20 20 25 23 23 24 6 6 7 26 26 26 47 47 48 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 15 37 26 10 11 28 11 28 28 8 12 19 12 19 19 13 16 29 16 29 29 8 14 17 14 17 17 9 13 30 13 30 30 12 31 32 31 32 32 18 20 20 2 21 22 21 22 22 10 18 18 33 34 35 34 35 35 16 23 23 9 36 36 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 18 25 25 25 45 45 24 46 46 7 27 27 47 48 49 48 49 49 116.1334 118.6478 109.0997 120.9438 106.2735 111.9346 110.0932 113.3812 108.7974 106.3482 113.2278 107.1395 112.9326 104.8918 111.8569 106.0703 105.8179 115.9558 111.2771 107.6246 109.9932 106.0823 111.751 110.6453 103.2083 112.1423 110.0032 108.6848 113.3103 109.1094 111.1698 104.1288 107.1521 111.7959 104.8041 112.7629 110.4032 111.4965 109.2253 108.1059 118.9101 120.4953 120.0951 110.2859 114.5676 104.8289 106.3919 108.1316 112.5323 119.5456 123.1705 117.212 109.6077 109.6699 111.4776 108.4346 108.3484 109.2407 118.0861 118.4359 123.4172 125.6988 121.0125 113.2625 120.3454 118.4702 121.1746 110.6821 111.7013 108.3735 108.7119 109.7653 107.5453 110.1094 109.5644 110.0878 108.9384 108.6743 109.4426 122.8754 115.6308 121.4102 120.3876 120.0441 119.5675 119.3094 118.9362 121.7521 122.8486 109.4737 127.677 111.1463 110.1074 107.7365 110.7633 107.7523 109.2386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 15 15 15 9 9 9 15 15 15 11 11 11 37 37 37 26 26 23 23 10 10 10 11 11 11 28 28 28 9 9 9 11 11 11 28 28 28 9 9 9 10 10 10 28 28 28 1 1 1 8 8 8 19 19 19 1 1 8 8 12 12 8 8 8 16 16 16 29 29 29 8 8 13 13 29 29 2 2 8 8 17 17 2 2 2 8 8 8 14 14 14 3 3 3 9 9 9 30 30 30 11 11 20 20 11 11 18 18 1 1 1 2 2 2 22 22 22 1 1 1 2 2 2 21 21 21 4 4 10 10 14 14 16 16 14 14 38 38 6 6 18 18 20 20 45 45 6 6 6 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 26 9 9 9 15 15 15 11 11 11 15 15 15 12 12 12 23 23 26 26 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 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 8 12 19 2 21 22 8 14 17 1 21 22 9 13 30 18 25 7 27 1 12 19 1 12 19 1 12 19 13 16 29 13 16 29 13 16 29 2 14 17 2 14 17 2 14 17 3 13 30 3 13 30 3 13 30 5 36 5 36 5 36 12 31 32 12 31 32 12 31 32 4 18 4 18 4 18 18 20 18 20 18 20 33 34 35 33 34 35 33 34 35 10 31 32 10 31 32 10 31 32 16 23 16 23 24 38 24 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 14 23 14 23 6 25 6 25 25 45 25 45 24 46 24 46 23 46 23 46 47 48 49 47 48 -43.442 -158.5935 84.9818 57.1709 -62.8155 173.3431 -36.4006 89.3299 -154.5611 -14.2741 110.53 -128.3631 65.6716 -178.8238 -55.0739 54.6496 -128.6368 11.2883 -168.4246 -134.639 -18.1538 96.3839 -10.3597 106.1255 -139.3368 107.7017 -135.8131 -21.2754 -4.5411 114.6621 -123.9926 -127.9192 -8.716 112.6293 113.9755 -126.8213 -5.476 48.5426 -76.3602 162.5618 168.7561 43.8533 -77.2248 -71.7282 163.369 42.291 -86.3561 155.2162 36.6357 153.042 34.6143 -83.9662 34.5197 -83.908 157.5115 9.5723 -172.2847 138.7045 -43.1526 -107.4851 70.6579 26.1158 147.5781 -91.3805 -98.4472 23.0151 144.0564 146.4091 -92.1286 28.9128 152.3234 -30.6623 -89.4646 87.5497 28.2424 -154.7434 -169.0263 19.0731 -43.5158 144.5836 78.3188 -93.5818 -58.6796 60.2562 -178.6314 -178.0543 -59.1185 61.9939 58.8163 177.7521 -61.1355 -158.8001 78.9095 -40.5021 -37.5307 -159.8211 80.7673 77.8214 -44.469 -163.8806 4.0886 -173.1746 176.0224 -1.2408 173.1551 -5.7212 1.3505 -177.5258 -53.3638 67.922 -173.7792 -175.4939 -54.2082 64.0906 66.2616 -172.4527 -54.1539 73.3352 -166.8686 -46.4638 -169.0138 -49.2176 71.1872 -51.7976 67.9985 -171.5966 -148.9394 28.1773 34.1639 -148.7195 176.7252 0.1971 -0.382 -176.9101 -0.3949 179.93 178.4506 -1.2245 -176.0236 3.421 0.7425 -179.8128 -0.6479 179.9237 179.0287 -0.3997 -39.7402 -162.8591 78.096 140.5646 17.4457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 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3.684598 2.183458 5.234608 5.100429 3.472762 3.843830 4.067780 1.103438 4.216082 4.797162 4.321094 4.010491 5.020238 5.495860 5.572145 6.077065 7.091212 8.158470 2.366575 3.738865 5.429062 5.887805 5.528577 1.789978 0.000000 4.881931 3.369317 6.384423 3.292158 6.383556 4.966502 5.699191 2.826464 4.343726 2.975918 2.207109 4.968124 4.517991 2.778703 4.670116 2.735082 1.104299 2.979763 5.334638 3.824787 5.276264 5.752620 4.139854 4.777411 4.916743 5.597887 6.538044 2.911215 3.051309 4.987266 5.022840 5.136613 1.789705 1.800042 0.000000 3.487316 4.642091 3.067832 5.522524 2.062236 7.374047 6.168364 2.756574 2.238197 3.177736 4.234610 2.857283 2.889205 5.187870 4.211893 4.689790 5.091031 5.401646 1.121155 6.318679 4.019787 5.598982 6.674051 7.421908 7.579767 7.038818 8.164206 2.542550 3.282448 3.908128 3.930352 2.366661 6.100114 4.884565 5.305571 0.000000 2.951634 5.303044 0.991134 6.258110 3.140003 6.686492 5.099391 4.198509 2.760081 4.439165 5.093759 2.014552 3.302889 5.137484 4.379156 5.280957 6.550907 5.280687 2.949614 5.757657 5.014056 4.971389 5.995578 6.413228 6.521344 6.238733 7.553733 4.879161 5.245764 2.367881 3.736059 3.485908 7.267863 6.854389 6.856724 3.583982 0.000000 3.587203 2.398910 6.170031 5.740438 6.339143 5.322693 6.127947 4.106986 4.400454 4.977566 2.739921 4.978690 5.701104 2.157326 3.124424 4.659101 3.502075 3.438845 5.788890 1.092514 4.494028 2.919850 3.905633 2.186120 3.445390 6.243448 7.608680 4.810809 5.859477 4.333532 6.129842 6.625993 3.120591 4.267058 4.204918 6.507083 6.042812 0.000000 2.764886 3.408194 5.087480 7.890201 2.575875 8.883076 8.330578 4.172495 3.392694 5.635838 4.397619 4.768719 5.796578 5.435755 2.184922 6.693776 5.367273 6.517497 3.135625 5.772322 1.101499 2.863890 7.671781 7.050062 7.909027 9.081180 10.491867 4.057469 6.173309 5.141954 6.791679 5.926959 5.828001 5.056496 6.261480 4.072525 4.737953 5.261429 0.000000 2.888229 2.647324 5.145572 6.740018 2.818447 8.163699 7.782534 3.026689 2.903898 4.527077 3.336302 4.466166 5.072766 4.701280 2.198588 5.636474 3.975146 5.699380 2.735113 5.343586 1.102613 3.510979 7.012872 6.723135 7.457319 8.400509 9.714033 2.568217 4.860205 4.960602 6.130427 5.179543 4.589297 3.467938 4.810224 3.334044 5.131322 4.971054 1.791178 0.000000 3.449503 2.680117 6.304466 7.854373 4.083348 8.848530 8.759417 4.273376 4.109431 5.848206 3.962735 5.613453 6.447296 5.123884 2.156761 6.686450 4.528704 6.386592 4.249571 5.310795 1.103500 2.733202 7.547590 6.665842 7.675974 9.297271 10.679473 4.033403 6.320333 5.829229 7.430345 6.727772 4.744207 4.109778 5.562938 5.025399 6.069839 4.607482 1.803636 1.779624 0.000000 2.733386 3.413972 5.486364 8.159571 4.374138 8.266745 8.009334 4.973391 4.132376 6.318962 4.584692 5.077136 6.409370 4.951784 2.172338 6.893586 5.783077 6.168506 4.688334 4.657352 2.741091 1.103210 6.944532 5.657874 6.733125 8.671664 10.167886 5.366368 7.170674 4.883714 7.154950 6.913854 5.887305 5.907878 6.723430 5.777033 4.870048 3.972563 2.613278 3.794375 2.969190 0.000000 3.339433 2.603374 6.476130 7.851673 5.375528 7.954043 8.186520 4.874731 4.594652 6.279608 3.985731 5.691303 6.781172 4.385981 2.165043 6.627734 4.839372 5.776814 5.400889 3.883667 2.860808 1.102765 6.548063 4.976674 6.224381 8.617210 10.068671 5.195277 7.070261 5.404388 7.521012 7.404909 4.661601 4.987035 5.868813 6.360353 6.055333 2.931380 3.334471 3.815928 2.599480 1.795229 0.000000 2.506637 2.791992 5.292383 7.014516 5.088153 6.727950 6.780439 4.433888 3.887822 5.574780 3.689636 4.558388 5.791298 3.576451 2.170761 5.780118 4.935511 4.789061 4.971778 3.003582 3.497457 1.101471 5.371948 3.886642 5.007020 7.288641 8.776547 5.098370 6.539581 4.034455 6.363385 6.538865 4.904089 5.376312 5.775227 5.966989 4.818382 2.387388 3.811027 4.346660 3.776437 1.791219 1.799434 0.000000 5.439087 4.845022 7.242275 6.214025 8.293192 4.562642 5.859506 5.930918 6.157474 6.271413 4.734944 6.148564 6.764633 3.439238 5.420269 5.424791 5.382732 3.934588 7.670314 2.176268 6.896581 4.975305 3.422829 1.095116 2.172140 5.686695 6.892037 6.829139 7.211628 5.186271 6.792700 7.835220 4.917579 6.359824 5.698513 8.333225 7.116637 2.524603 7.540698 7.378858 7.083667 5.835989 5.078404 4.055019 0.000000 6.385146 6.179380 7.152724 5.086383 8.996930 2.571090 4.244974 6.274385 6.624616 5.964357 5.464492 6.090777 6.278285 3.931144 6.811582 4.725634 6.037642 3.448490 8.147169 3.450240 8.294339 6.774407 2.158719 2.194194 1.093724 3.723008 4.673250 7.270529 6.817456 5.105193 5.911033 7.376629 5.841065 7.128816 5.896688 8.566361 7.276237 4.366054 8.924257 8.535435 8.713843 7.602639 7.123207 5.850474 2.527834 0.000000 8.523610 8.707430 7.776315 4.271010 10.286698 2.526219 3.267114 7.469861 7.997188 6.255524 7.429213 6.952724 6.256371 6.264169 9.349752 4.941174 7.757396 4.908414 9.189549 6.747007 10.591582 9.888554 3.943644 6.074456 4.679109 2.161396 1.101499 8.320359 6.633577 6.389219 5.356305 7.048702 8.021734 8.716354 7.044863 9.103512 8.346218 7.837799 11.175618 10.426827 11.266266 10.651447 10.453916 9.150706 6.792388 4.391196 0.000000 8.295146 8.881863 6.905160 4.200150 9.632418 3.326926 2.660738 7.237390 7.574987 5.865783 7.569643 6.333372 5.497724 6.598716 9.322361 4.877513 8.066503 5.209052 8.554983 7.313768 10.449764 10.001935 4.587709 6.872984 5.566406 2.146847 1.099506 8.052675 6.167959 5.963803 4.458321 6.099580 8.550564 8.912543 7.362210 8.352457 7.571890 8.389963 10.909182 10.206337 11.256344 10.645874 10.709402 9.340146 7.701643 5.491340 1.811328 0.000000 8.077454 8.194123 7.209821 3.034326 9.496714 2.772811 3.043609 6.593710 7.289382 5.198540 6.786212 6.334266 5.315024 5.919955 8.890313 4.009494 6.967999 4.496907 8.322047 6.737996 9.955405 9.683591 4.025053 6.419677 5.158912 2.121030 1.105687 7.293927 5.333920 6.029881 4.466918 5.956982 7.411338 7.800925 6.123012 8.051620 7.934570 7.805327 10.566412 9.618369 10.662319 10.458878 10.258704 9.111157 7.321214 5.234686 1.782844 1.797948 0.000000 0.3305100 0.1659950 0.1377279 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= 301 301 302 302 302 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18905 LenP2D= 59534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.48D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 302 302 302 302 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1299.64461972941 -1299.83131078537 -0.186691055963 -1299.99635341756 -0.165042632193 -1299.05953076286 0.936822654710 -1300.13079610770 -1.071265344840 -1300.20139169481 -0.070595587118 -1300.21458540902 -0.013193714204 -1300.21501645105 -0.000431042029 -1300.21502620594 -0.000009754894 -1300.21504375980 -0.000017553857 -1300.21496430404 0.000079455761 -1300.21497160553 -0.000007301498 -1300.21497062643 0.000000979107 -1300.21497184599 -0.000001219558 -1300.21497186766 -0.000000021671 -1300.21497186938 -0.000000001723 -1300.21497186968 -0.000000000295 -1300.21497186972 -0.000000000045 -1300.21497186975 -0.000000000033 -1300.21497187 19 1.295828209836e+03 -8.622283150261e+03 3.235065237178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01392111e+00 -2.99397251e-01 4.47898155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006093490 0.001019953 -0.021605311 0.005512886 -0.025594848 0.009105768 0.013070476 0.013802640 -0.026977438 -0.058716101 0.019558603 0.052027110 0.064160393 -0.003208545 -0.009321079 -0.012034298 -0.008877048 0.007693997 0.040955743 0.045787899 -0.022708534 0.008326096 0.003616345 0.010280254 -0.006137738 0.005474093 -0.001607230 -0.002933853 0.005085066 0.016440175 -0.005441149 -0.001446706 0.002721887 -0.004715669 -0.004591428 0.006516778 -0.017062775 0.003267740 -0.011346651 0.004991158 0.009393331 0.002091319 0.002532476 -0.005520794 -0.007023894 0.050715374 -0.012271509 -0.037591799 -0.003980962 -0.003341673 0.008547816 0.003495942 -0.000585217 -0.002423483 -0.061218317 0.004420600 0.000601349 0.007787159 -0.009628074 -0.004020597 0.019734819 0.003395480 -0.003452611 0.005502635 -0.006550962 -0.008635161 -0.006458264 -0.008125876 -0.006426133 0.003349890 -0.009250617 -0.006798530 -0.002781358 0.002503840 0.001203717 -0.036012802 -0.036374495 0.016739818 -0.020586543 0.009486007 0.006076168 -0.004180281 -0.002475193 -0.003366407 -0.004454190 -0.005671400 -0.005241647 0.002272679 -0.000355792 0.012246467 0.007358341 -0.000288343 0.003886622 0.004423637 0.001675648 0.001682249 -0.001849826 -0.001815708 -0.003089612 0.004740027 0.003885736 0.000280681 -0.005060016 0.003394415 0.002912407 -0.004350175 0.010430948 0.008750374 -0.000359502 0.008066865 0.007194916 -0.000926089 0.000903564 0.001305592 -0.001485869 -0.004803513 -0.000334403 -0.002946481 0.001718512 0.004048919 -0.001057720 -0.007108418 0.000098764 0.004505342 0.000963941 -0.001004389 0.002127928 -0.003362772 0.003279966 -0.002125013 0.002179445 0.001730384 -0.000112704 -0.002103275 -0.001690668 -0.003389948 0.000365984 -0.000666288 0.004578743 -0.000141366 -0.001315491 0.001801198 0.002353397 -0.000211078 0.002341211 0.000743520 -0.000605065 0.064160393 0.014875954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.25569146331 -1300.25569831273 -0.000006849416 -1300.25569825770 0.000000055034 -1300.25569833083 -0.000000073137 -1300.25569833481 -0.000000003975 -1300.25569833616 -0.000000001348 -1300.25569833632 -0.000000000168 -1300.25569833627 0.000000000054 -1300.25569834 8 1.294212118773e+03 -8.573234964358e+03 3.211622812803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821759 -18.786509 -18.780462 -18.776020 -18.771630 -18.769317 -18.764686 -10.047337 -10.016524 -10.002826 -9.999156 -9.991072 -9.990352 -9.978952 -9.965931 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0.112612 0.114092 0.118298 0.123548 0.126321 0.129892 0.132770 0.133923 0.136036 0.140707 0.147729 0.151063 0.154562 0.158961 0.164929 0.166481 0.167748 0.171173 0.177830 0.182189 0.186007 0.191625 0.193458 0.196244 0.205256 0.206704 0.210858 0.214194 0.220233 0.224814 0.233088 0.239800 0.242957 0.245544 0.249900 0.258785 0.260823 0.265225 0.270291 0.275863 0.282975 0.293189 0.298366 0.305353 0.311442 0.314293 0.321324 0.327933 0.330864 0.336807 0.338097 0.343250 0.347143 0.352349 0.355257 0.365864 0.370019 0.372632 0.376504 0.381250 0.385800 0.390420 0.393154 0.397101 0.406813 0.414150 0.415479 0.420983 0.426849 0.433075 0.449241 0.455816 0.455930 0.461247 0.468150 0.473442 0.481664 0.489866 0.500542 0.507775 0.509341 0.517289 0.522110 0.529914 0.537545 0.555818 0.570492 0.576165 0.588445 0.598612 0.609035 0.615494 0.626475 0.633015 0.652881 0.659789 0.664540 0.679001 0.693533 0.696783 0.719250 0.727678 0.755117 0.758704 0.767702 0.785696 0.794264 0.816152 0.824750 0.835115 0.837050 0.849553 0.854675 0.873237 0.874304 0.888962 0.900618 0.908674 0.924577 0.930941 0.939064 0.952657 0.956561 0.963344 0.985136 0.991369 1.010496 1.020897 1.026415 1.036559 1.043611 1.051638 1.055893 1.068367 1.072667 1.082959 1.091457 1.099136 1.101142 1.115033 1.118042 1.132458 1.146555 1.158313 1.163959 1.169261 1.181974 1.187157 1.203993 1.217606 1.252334 1.263412 1.279113 1.284823 1.300128 1.313362 1.323041 1.344815 1.358130 1.374396 1.402330 1.432954 1.494362 1.596224 1.690836 1.702505 1.729277 1.761102 1.787758 1.820223 1.939785 22.297501 22.370351 22.427678 22.482202 22.516937 22.556401 22.560265 22.583100 22.602231 22.614036 22.627130 22.638289 22.653718 22.663145 22.671701 22.678436 22.684203 22.717493 22.735097 22.798352 41.515268 41.527027 41.533017 41.547895 41.575870 41.584800 41.632246 29.114682 29.115522 29.116505 29.116275 29.116278 29.117651 29.116363 15.958122 15.962664 15.954494 15.954453 15.955295 15.959861 15.956480 15.958147 15.952478 15.956168 15.951183 15.956156 15.955344 15.953732 15.953222 15.954643 15.955366 15.954577 15.954501 15.954610 2.495501 2.336711 2.635188 2.624955 2.806490 2.523042 2.654789 1.537199 1.512485 1.581272 1.644519 1.649938 1.639599 1.608638 1.654647 1.556470 1.373862 1.675391 1.594069 1.541522 1.586498 1.564897 1.648663 1.725322 1.581305 1.434606 1.470829 1.504595 1.467883 1.457595 1.536427 1.371819 1.324073 1.584793 1.644845 1.393501 1.414182 1.451913 1.508978 1.497471 1.764084 1.529478 1.485451 1.296623 1.322537 1.426841 1.523894 1.443929 1.359744 1.297508 1.459302 1.572513 1.556339 1.698476 1.412327 1.407440 1.673742 1.562144 1.563047 1.683045 1.986219 2.016262 2.172321 2.133661 1.807496 2.392081 1.922523 2.009678 1.998832 2.324691 2.277619 2.284955 1.857964 2.059845 1.822912 1.988754 1.759831 1.856653 2.013134 2.129024 2.183294 1.649909 1.481587 1.636040 1.524887 1.458883 1.367052 1.383770 1.791249 1.470121 1.457392 1.569724 1.234690 1.327508 1.202364 1.514990 1.640038 1.401208 1.365764 1.508792 1.271480 1.369092 1.531355 1.489368 1.678899 1.623978 1.320305 1.553627 1.485610 1.546335 1.387414 1.502010 1.240829 1.516724 1.562918 1.586572 1.621549 1.627504 1.902778 1.748965 1.721109 1.608835 1.561979 1.397035 1.807929 2.022231 1.654840 1.518146 1.618577 1.834400 1.692391 1.518699 1.901122 1.950019 1.863576 1.789533 1.784266 1.904275 1.748476 1.735996 1.880969 1.650704 1.747994 2.033992 1.793347 1.657221 2.155826 2.219270 2.409846 2.451347 2.152452 2.134833 2.058326 1.859838 2.151914 2.473067 1.895285 2.006923 2.310712 2.084578 2.092921 2.297606 2.316819 2.312570 2.290041 2.276521 2.655540 2.268516 2.076956 2.300106 2.291875 2.233091 2.189725 2.329785 2.353559 2.165871 2.360090 2.116489 2.590524 1.996638 2.172601 2.130926 2.155137 2.444290 2.549278 2.249230 2.732410 2.470364 2.299004 2.387623 2.283690 2.490929 2.546831 2.454673 2.448392 2.542690 2.603346 2.534181 2.630745 2.575762 2.806063 2.844193 2.704583 2.767166 2.827902 2.693390 2.735298 2.872727 2.772800 2.940412 3.022079 2.877527 2.935359 2.787078 2.929149 2.907869 2.835962 2.861287 2.931587 2.785891 2.861444 2.921601 2.860855 2.910178 2.830864 2.767448 2.769003 2.742380 2.684025 2.860416 2.896358 2.749641 2.742838 2.703919 2.780495 2.844868 2.851329 2.831720 2.816802 2.867123 3.144979 3.022465 2.999546 2.840702 3.136057 3.269420 3.175646 3.282509 3.202396 3.201112 3.305135 3.050661 3.513629 5.215182 4.977100 5.189272 5.384553 5.161824 5.324607 5.505486 57.412514 57.405394 57.412766 57.401653 57.411723 57.409731 57.404605 57.408001 57.393683 57.396057 57.383721 57.392528 57.399583 57.395716 57.400170 57.401927 57.392100 57.403410 57.391488 57.393699 105.847437 105.841643 105.845800 105.842960 105.839224 105.839264 105.841270 1.294212118773D+03 PT48268.400S 2018-03-13T11:37:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.265092 -0.303207 -0.394629 -0.149560 -0.130600 -0.275782 -0.194154 -0.359388 0.290681 -0.255394 0.156461 -0.239110 -0.606600 0.348068 0.370773 -0.047573 -0.756178 0.081922 -0.146595 -0.389902 -0.732384 -0.776333 0.245259 -0.216934 -0.401572 0.279781 -0.774871 0.264833 0.286081 0.304305 0.329968 0.242386 0.245651 0.236445 0.237846 0.178923 0.332549 0.286758 0.266849 0.214357 0.227852 0.236634 0.219726 0.250796 0.239962 0.262888 0.265114 0.243797 0.269196 0.00000 -18.76932 -18.76469 -10.04734 -10.01652 -10.00283 -9.99916 -9.99107 -9.99035 -9.97895 -9.96593 -9.94053 -9.93990 -9.93908 -9.93193 -9.93187 -9.92720 -9.91936 -9.91227 -9.90874 -9.90106 -9.89247 -9.89018 -1.02543 -0.98826 -0.97008 -0.96052 -0.95395 -0.94094 -0.91873 -0.81537 -0.79174 -0.73965 -0.72501 -0.71598 -0.69064 -0.68023 -0.67517 -0.65651 -0.63498 -0.61306 -0.59652 -0.58094 -0.57526 -0.55607 -0.54709 -0.51877 -0.49780 -0.49045 -0.47390 -0.47040 -0.46440 -0.45299 -0.44372 -0.44129 -0.43358 -0.42392 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13237 0.85927 0.94069 0.94818 1.26880 1.02396 1.12574 0.40847 0.21348 0.35748 1.13239 0.85930 0.93903 0.94606 1.06979 1.15674 1.18230 0.27483 0.39846 0.34807 1.13234 0.85944 0.94572 0.91590 1.24432 1.10559 1.09191 0.43537 0.38871 0.29954 1.13253 0.85912 0.97373 0.88056 1.15716 1.14619 1.06416 0.29596 0.36981 0.32364 1.13257 0.85908 0.98159 0.86614 1.07247 1.17662 1.10944 0.24021 0.39276 0.34181 1.13235 0.85931 0.94693 0.90152 1.12305 1.04329 1.26900 0.33550 0.19773 0.46564 1.13252 0.85915 0.97462 0.86485 1.13806 1.21965 1.02457 0.28713 0.36833 0.35131 1.17432 0.81393 0.71343 0.66547 0.87270 0.85854 0.88879 0.17064 0.07286 0.08514 1.17445 0.81370 0.73846 0.52323 0.89662 0.81136 0.81713 0.03014 -0.00087 -0.01861 1.17431 0.81396 0.71891 0.64409 0.84669 0.85892 0.92314 -0.02166 0.09154 0.18090 1.17448 0.81374 0.73357 0.59023 0.77475 0.84962 0.87625 -0.01823 0.04094 0.04169 1.17446 0.81390 0.73975 0.59755 0.85789 0.81814 0.86394 0.07508 0.12305 0.13181 1.17426 0.81409 0.72286 0.66405 0.95025 0.88040 0.84145 0.29676 0.13717 0.06541 1.17441 0.81362 0.75586 0.45550 0.88101 0.87038 0.82526 -0.18145 -0.02024 0.04978 1.17471 0.81378 0.77245 0.42099 0.81888 0.75638 0.83099 0.01951 0.04139 0.01778 1.17462 0.81360 0.78757 0.39700 0.88283 0.80481 0.77104 0.06218 0.16545 0.17770 1.17424 0.81414 0.72647 0.71632 0.93542 0.92328 0.85454 0.21830 0.21968 0.15094 1.17427 0.81369 0.74536 0.45417 0.90467 0.87777 0.85150 -0.10384 0.09479 0.11170 1.17468 0.81380 0.79943 0.47164 0.83696 0.81924 0.80455 0.06415 0.15326 0.16309 1.17434 0.81394 0.75090 0.57116 0.93135 0.87313 0.82411 0.12196 0.17726 0.16001 1.17422 0.81423 0.72811 0.69390 0.87336 0.93625 0.91591 0.14848 0.18977 0.21531 1.17421 0.81422 0.72697 0.70815 0.94035 0.90182 0.88583 0.23748 0.18496 0.16024 1.17443 0.81378 0.77041 0.35164 0.79178 0.85745 0.88042 0.00122 0.01428 0.08784 1.17442 0.81409 0.75652 0.54173 0.90150 0.87455 0.82523 -0.02994 0.16360 0.19620 1.17435 0.81403 0.75053 0.57961 0.93341 0.86276 0.83283 0.15191 0.10429 0.19243 1.17474 0.81392 0.81783 0.23406 0.89839 0.77200 0.73347 0.06094 0.08990 0.12788 1.17416 0.81433 0.72814 0.71465 0.87074 0.94440 0.93625 0.15066 0.19755 0.21865 0.51570 0.24100 0.51372 0.21077 0.51171 0.20415 0.50848 0.18650 0.51175 0.23054 0.50821 0.24711 0.50996 0.25989 0.51072 0.25322 0.51160 0.29856 0.48371 0.15782 0.51149 0.20453 0.50558 0.24665 0.51307 0.26945 0.50825 0.26718 0.50807 0.26223 0.50729 0.27208 0.50962 0.24420 0.51498 0.24717 0.51068 0.22902 0.50389 0.24710 0.50513 0.25044 0.49804 0.22496 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.278443 -0.306966 -0.418845 -0.202862 -0.172693 -0.274331 -0.220187 -0.315808 0.214414 -0.230809 0.122956 -0.195578 -0.546693 0.375854 0.333141 -0.036808 -0.733324 0.075919 -0.100801 -0.398170 -0.689531 -0.734232 0.256745 -0.217908 -0.396145 0.276855 -0.749531 0.243297 0.275507 0.284140 0.305010 0.257711 0.244684 0.230149 0.236067 0.189842 0.358462 0.283979 0.247769 0.217480 0.224578 0.229701 0.220625 0.246180 0.237850 0.260307 0.249006 0.244427 0.277008 0.00000 -4.56544078e-01 -1.31022560e+00 1.29946458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1604 -3.3303 0.3303 3.5421 -155.1599 -160.6645 -153.7862 -7.1255 8.6443 10.3232 1.3770 -4.1277 2.7507 -7.1255 8.6443 10.3232 -160.9423 -62.0519 -18.6622 -34.3366 -26.4527 -15.9238 16.4883 -12.7591 -1.9056 2.0940 -6330.3116 -2998.3501 -1321.5750 -241.8636 148.3616 130.0126 49.1410 84.8223 -116.1579 -1604.4098 -1316.7989 -675.0617 50.0578 46.4564 123.3469 0 -1300.2556983 6.861E-9 1.704E-5 1.0237654,-3.0688259,2.0450605,-5.2976183,6.4268065,7.6750352 C01 [X(C20H22O7)] -0.4565441 -1.3102256 0.1299465 @ 0.000013707 -0.000046804 -0.000016300 -0.000036645 -0.000032282 -0.000027683 0.000022720 -0.000053425 -0.000013651 -0.000021947 0.000004324 0.000007974 0.000017215 0.000003682 -0.000015724 0.000008167 -0.000007627 0.000006736 0.000005696 0.000001131 -0.000011717 0.000013108 -0.000004189 -0.000014276 0.000041913 -0.000006386 0.000087548 -0.000031214 0.000025777 -0.000005903 0.000020033 -0.000000728 0.000022442 -0.000023454 0.000058234 -0.000036895 -0.000000272 -0.000028990 0.000013981 0.000003674 -0.000004643 -0.000001938 0.000008733 0.000064523 -0.000006120 0.000025685 -0.000001466 -0.000016698 -0.000001242 0.000007078 0.000003082 -0.000007263 -0.000004500 0.000003419 -0.000047392 0.000012322 -0.000013735 0.000008957 -0.000001683 0.000004999 0.000006634 0.000015729 -0.000009011 0.000007962 -0.000008942 0.000017034 -0.000003576 -0.000007410 -0.000007962 -0.000002626 -0.000001231 0.000001999 0.000010125 -0.000007224 -0.000004571 -0.000018070 -0.000013081 -0.000007885 -0.000000401 -0.000000240 0.000003664 -0.000008026 0.000006060 0.000001525 0.000004459 0.000000133 -0.000002091 0.000005016 0.000003973 -0.000000733 -0.000007878 0.000001525 -0.000003956 -0.000009365 0.000005251 -0.000007949 0.000002145 0.000003717 0.000003149 0.000000530 0.000006295 0.000002137 -0.000000471 0.000001839 0.000003482 -0.000003874 -0.000000469 0.000002150 -0.000017292 0.000025888 0.000019887 0.000004132 0.000000558 0.000002149 -0.000000074 0.000000636 0.000006256 -0.000005068 0.000010492 0.000010454 0.000005770 0.000007158 0.000008790 0.000005860 -0.000000035 0.000005171 0.000003453 0.000003789 0.000004462 0.000000910 0.000003414 0.000008113 0.000006991 -0.000004954 0.000001841 0.000003576 -0.000007991 0.000000036 -0.000001995 -0.000008243 -0.000011685 -0.000003188 -0.000008671 -0.000007840 -0.000005841 -0.000012317 -0.000008160 352.20979999999975 AuxInfo=1/0/N:27,21,22,17,24,20,25,13,19,26,10,14,23,12,18,16,8,15,11,9,5,7,3,4,6,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1/rA:49OOOO1O1OO1CCCCCCC3CC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s8;s3s9;s10s12;s11;s1s2;s4s10;s11;s14s16;s5s9;s14;s15;s15;s6s18;s20;s23s24;s6s7;s26;s8;s10;s12;s13;s13;s17;s17;s17;s19;s3;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000273435 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:27,21,22,17,24,20,25,13,19,26,10,14,23,12,18,16,8,15,11,9,5,7,3,4,6,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1/rA:49OOOO1O1OO1CCCCCCC3CC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s8;s3s9;s10s12;s11;s1s2;s4s10;s11;s14s16;s5s9;s14;s15;s15;s6s18;s20;s23s24;s6s7;s26;s8;s10;s12;s13;s13;s17;s17;s17;s19;s3;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27482.inp" -scrdir="/scratch/" chk=000273435-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 000273435 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000384 0.000094 0.081963 0.024676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.964559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2767.1443599536 314 736 314 99 99 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 49 49 49 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 0 352.20979999999975 AuxInfo=1/0/N:27,21,22,17,24,20,25,13,19,26,10,14,23,12,18,16,8,15,11,9,5,7,3,4,6,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1/rA:49OOOO1O1OO1CCCCCCC3CC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s8;s3s9;s10s12;s11;s1s2;s4s10;s11;s14s16;s5s9;s14;s15;s15;s6s18;s20;s23s24;s6s7;s26;s8;s10;s12;s13;s13;s17;s17;s17;s19;s3;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437506 0.000000 3.185418 5.318549 0.000000 5.696542 5.504353 5.518278 0.000000 2.867965 4.515156 3.230400 7.020026 0.000000 6.262997 6.249360 6.225176 2.901523 8.341042 0.000000 5.668996 6.487715 4.513377 3.064548 7.184081 2.343981 0.000000 2.530291 2.521531 3.768404 3.754506 3.675439 5.339338 4.946121 0.000000 1.462286 2.939314 2.529387 4.778822 2.487486 5.914861 5.061875 1.567280 0.000000 3.692128 3.922237 3.731479 2.423742 4.622382 4.436500 3.818439 1.575214 2.514218 0.000000 2.741901 1.481545 4.856707 4.029866 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3.695648 4.936704 4.976142 5.303492 5.207889 3.858361 5.245928 5.741665 2.447836 4.888178 4.330062 4.551417 2.839506 6.839942 1.410662 6.367454 4.742746 2.431498 0.000000 5.399893 5.111653 6.379563 4.400162 8.015224 2.392602 3.912345 5.215940 5.618937 5.012689 4.371543 5.218033 5.434924 2.837649 5.786137 3.854119 4.995903 2.468630 7.151715 2.449063 7.246795 5.861062 1.405727 1.411776 0.000000 6.424620 6.841925 5.665733 2.844514 8.136696 1.423230 1.244103 5.473160 5.866406 4.310958 5.582419 4.793497 4.187913 4.493037 7.341727 3.136213 6.170078 3.129918 7.060691 5.167239 8.554504 7.961122 2.475037 4.790255 3.557005 0.000000 7.878675 8.202634 6.910609 3.513109 9.433432 2.390791 2.469484 6.721598 7.219460 5.409082 6.874625 6.127200 5.312082 5.844341 8.779610 4.220045 7.263373 4.437036 8.319410 6.521359 9.944087 9.441611 3.733140 6.053915 4.726427 1.504273 0.000000 3.179015 2.825351 4.434621 4.334328 3.614628 6.265912 5.897826 1.106555 2.207362 2.197515 2.155126 3.340258 3.199042 3.477435 3.247025 3.392709 2.597061 3.943872 2.592428 4.664795 3.337964 4.746100 5.365463 5.904886 6.202179 6.389402 7.542785 0.000000 4.583406 4.598329 4.457311 2.520589 5.040582 5.067107 4.483167 2.226941 3.298502 1.103114 3.315544 3.361464 2.206005 3.870041 5.140592 2.123456 3.536265 3.434209 3.803058 5.280304 5.561492 6.507493 4.671099 6.140218 5.893726 4.868967 5.741314 2.334257 0.000000 2.471313 4.062827 2.127658 4.252545 4.209077 4.440282 3.315458 2.890850 2.170645 2.864516 3.411703 1.108580 2.199884 3.005718 3.779783 3.194660 4.829321 2.945577 3.409002 3.755227 4.903858 4.463856 3.645935 4.321443 4.275918 4.247493 5.684061 3.919058 3.913987 0.000000 4.484440 5.585897 2.869029 2.955446 5.224013 4.117948 2.372620 3.435657 3.414115 2.238890 4.432510 2.189812 1.100261 4.181495 5.656197 2.547613 5.354943 3.350682 4.136052 5.339217 6.476151 6.673316 4.022187 5.769034 5.208523 3.336091 4.375467 4.195757 2.795195 2.472619 0.000000 4.219980 5.424148 2.537353 3.924558 3.997436 5.715766 4.156176 3.021665 2.843249 2.212363 4.458041 2.164213 1.104577 4.801512 5.310302 3.393687 5.327020 4.378066 2.904505 6.060354 5.719685 6.559401 5.400082 6.818496 6.537503 5.067613 6.038619 3.389662 2.389014 3.088138 1.784950 0.000000 4.751740 2.588214 7.025220 4.782047 6.653949 5.699928 6.683004 3.509155 4.743350 4.238518 2.182355 5.624245 5.628696 2.730659 4.086417 4.008658 1.103033 3.596012 5.829373 3.153973 4.758278 4.834541 4.573664 4.239162 4.854019 6.585527 7.666517 3.633783 4.578667 5.457508 6.202515 6.334336 0.000000 4.475104 2.602996 6.521817 4.848263 5.622051 6.516138 6.977348 2.774999 4.111623 3.684599 2.183458 5.234608 5.100430 3.472762 3.843830 4.067780 1.103438 4.216082 4.797162 4.321094 4.010491 5.020237 5.495860 5.572145 6.077064 7.091212 8.158470 2.366575 3.738866 5.429062 5.887806 5.528578 1.789978 0.000000 4.881931 3.369317 6.384424 3.292158 6.383557 4.966502 5.699191 2.826464 4.343726 2.975919 2.207110 4.968125 4.517992 2.778704 4.670117 2.735082 1.104299 2.979762 5.334638 3.824787 5.276264 5.752621 4.139854 4.777411 4.916742 5.597887 6.538044 2.911216 3.051310 4.987266 5.022841 5.136613 1.789705 1.800043 0.000000 3.487315 4.642091 3.067833 5.522524 2.062236 7.374047 6.168364 2.756573 2.238197 3.177735 4.234610 2.857283 2.889205 5.187869 4.211893 4.689790 5.091031 5.401646 1.121154 6.318679 4.019786 5.598982 6.674051 7.421907 7.579766 7.038818 8.164205 2.542549 3.282448 3.908128 3.930352 2.366661 6.100114 4.884565 5.305571 0.000000 2.951635 5.303044 0.991134 6.258110 3.140004 6.686492 5.099392 4.198509 2.760082 4.439165 5.093759 2.014551 3.302889 5.137484 4.379156 5.280957 6.550908 5.280687 2.949614 5.757657 5.014056 4.971389 5.995578 6.413228 6.521344 6.238733 7.553733 4.879161 5.245765 2.367882 3.736059 3.485908 7.267864 6.854389 6.856725 3.583982 0.000000 3.587203 2.398910 6.170030 5.740438 6.339143 5.322693 6.127947 4.106986 4.400454 4.977567 2.739921 4.978690 5.701105 2.157326 3.124423 4.659101 3.502075 3.438845 5.788890 1.092514 4.494028 2.919850 3.905633 2.186120 3.445390 6.243448 7.608680 4.810809 5.859478 4.333533 6.129842 6.625993 3.120592 4.267058 4.204919 6.507083 6.042813 0.000000 2.764886 3.408194 5.087480 7.890201 2.575875 8.883076 8.330579 4.172495 3.392694 5.635838 4.397619 4.768719 5.796578 5.435755 2.184922 6.693776 5.367274 6.517497 3.135626 5.772322 1.101499 2.863890 7.671781 7.050063 7.909027 9.081180 10.491867 4.057469 6.173310 5.141954 6.791679 5.926960 5.828001 5.056496 6.261481 4.072524 4.737953 5.261429 0.000000 2.888228 2.647324 5.145572 6.740018 2.818446 8.163698 7.782534 3.026689 2.903897 4.527077 3.336302 4.466166 5.072766 4.701280 2.198588 5.636474 3.975146 5.699379 2.735113 5.343585 1.102612 3.510978 7.012872 6.723135 7.457318 8.400508 9.714032 2.568216 4.860205 4.960602 6.130426 5.179543 4.589297 3.467938 4.810225 3.334044 5.131322 4.971054 1.791177 0.000000 3.449503 2.680117 6.304466 7.854373 4.083348 8.848530 8.759417 4.273376 4.109431 5.848206 3.962735 5.613453 6.447297 5.123884 2.156760 6.686450 4.528705 6.386592 4.249571 5.310795 1.103500 2.733202 7.547590 6.665842 7.675973 9.297271 10.679473 4.033403 6.320333 5.829229 7.430345 6.727772 4.744207 4.109778 5.562939 5.025399 6.069839 4.607482 1.803636 1.779624 0.000000 2.733386 3.413972 5.486363 8.159570 4.374138 8.266744 8.009334 4.973390 4.132375 6.318962 4.584691 5.077135 6.409370 4.951783 2.172337 6.893585 5.783077 6.168505 4.688334 4.657352 2.741091 1.103209 6.944532 5.657874 6.733124 8.671663 10.167885 5.366367 7.170673 4.883713 7.154949 6.913853 5.887304 5.907878 6.723430 5.777032 4.870048 3.972563 2.613278 3.794374 2.969189 0.000000 3.339434 2.603374 6.476131 7.851672 5.375528 7.954043 8.186520 4.874732 4.594652 6.279608 3.985730 5.691304 6.781173 4.385981 2.165043 6.627734 4.839372 5.776813 5.400890 3.883667 2.860809 1.102765 6.548063 4.976674 6.224381 8.617209 10.068671 5.195277 7.070261 5.404389 7.521012 7.404909 4.661601 4.987035 5.868813 6.360353 6.055334 2.931379 3.334471 3.815928 2.599480 1.795229 0.000000 2.506638 2.791992 5.292383 7.014515 5.088153 6.727949 6.780439 4.433888 3.887822 5.574780 3.689636 4.558388 5.791298 3.576450 2.170761 5.780119 4.935511 4.789061 4.971778 3.003582 3.497457 1.101471 5.371949 3.886642 5.007019 7.288641 8.776547 5.098370 6.539581 4.034455 6.363385 6.538865 4.904089 5.376312 5.775227 5.966988 4.818383 2.387387 3.811028 4.346659 3.776437 1.791219 1.799434 0.000000 5.439087 4.845022 7.242275 6.214025 8.293192 4.562641 5.859506 5.930918 6.157473 6.271413 4.734944 6.148565 6.764633 3.439239 5.420269 5.424791 5.382732 3.934588 7.670314 2.176269 6.896582 4.975305 3.422829 1.095116 2.172140 5.686694 6.892037 6.829140 7.211629 5.186271 6.792700 7.835219 4.917580 6.359824 5.698513 8.333225 7.116637 2.524604 7.540698 7.378858 7.083667 5.835989 5.078405 4.055019 0.000000 6.385147 6.179381 7.152723 5.086383 8.996931 2.571089 4.244974 6.274386 6.624616 5.964357 5.464492 6.090778 6.278285 3.931145 6.811582 4.725634 6.037642 3.448490 8.147169 3.450241 8.294339 6.774408 2.158720 2.194194 1.093725 3.723007 4.673250 7.270530 6.817457 5.105193 5.911033 7.376629 5.841065 7.128817 5.896689 8.566362 7.276237 4.366054 8.924257 8.535435 8.713844 7.602639 7.123208 5.850474 2.527834 0.000000 8.523610 8.707431 7.776315 4.271010 10.286699 2.526219 3.267114 7.469861 7.997187 6.255524 7.429213 6.952724 6.256371 6.264169 9.349753 4.941174 7.757396 4.908414 9.189549 6.747007 10.591582 9.888554 3.943644 6.074456 4.679109 2.161396 1.101499 8.320359 6.633577 6.389218 5.356305 7.048702 8.021734 8.716355 7.044863 9.103512 8.346218 7.837800 11.175618 10.426827 11.266266 10.651447 10.453916 9.150706 6.792388 4.391196 0.000000 8.295146 8.881863 6.905160 4.200150 9.632418 3.326926 2.660738 7.237390 7.574987 5.865783 7.569643 6.333372 5.497723 6.598716 9.322362 4.877513 8.066503 5.209053 8.554983 7.313768 10.449763 10.001935 4.587709 6.872984 5.566406 2.146847 1.099507 8.052675 6.167959 5.963802 4.458321 6.099580 8.550564 8.912543 7.362211 8.352457 7.571890 8.389963 10.909182 10.206336 11.256345 10.645874 10.709402 9.340146 7.701643 5.491340 1.811328 0.000000 8.077455 8.194123 7.209821 3.034327 9.496714 2.772812 3.043609 6.593711 7.289382 5.198540 6.786213 6.334267 5.315025 5.919956 8.890314 4.009495 6.967999 4.496908 8.322048 6.737996 9.955405 9.683592 4.025053 6.419677 5.158912 2.121031 1.105687 7.293928 5.333920 6.029881 4.466919 5.956983 7.411338 7.800926 6.123012 8.051620 7.934570 7.805327 10.566413 9.618369 10.662320 10.458878 10.258704 9.111157 7.321214 5.234686 1.782844 1.797948 0.000000 C20H22O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:27,21,22,17,24,20,25,13,19,26,10,14,23,12,18,16,8,15,11,9,5,7,3,4,6,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1/rA:49OOOO1O1OO1CCCCCCC3CC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s8;s3s9;s10s12;s11;s1s2;s4s10;s11;s14s16;s5s9;s14;s15;s15;s6s18;s20;s23s24;s6s7;s26;s8;s10;s12;s13;s13;s17;s17;s17;s19;s3;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3305100 0.1659950 0.1377279 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= 21321 NPrTT= 109444 LenC2= 18905 LenP2D= 59534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.48D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 302 302 302 302 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1299.69158466837 -1299.85949831169 -0.167913643312 -1299.98113028307 -0.121631971388 -1299.19825014946 0.782880133610 -1300.19772305927 -0.999472909803 -1300.25084534215 -0.053122282880 -1300.25503290705 -0.004187564907 -1300.25532988750 -0.000296980450 -1300.25535839109 -0.000028503587 -1300.25537355188 -0.000015160788 -1300.25560432505 -0.000230773176 -1300.25561065108 -0.000006326026 -1300.25560612575 0.000004525334 -1300.25561126520 -0.000005139460 -1300.25561141432 -0.000000149115 -1300.25561141601 -0.000000001689 -1300.25561141655 -0.000000000543 -1300.25561141658 -0.000000000028 -1300.25561141667 -0.000000000090 -1300.25561142 19 1.294212454905e+03 -8.573235380942e+03 3.211622954667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 4.10D+02 6.81D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.92D+02 1.93D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 5.46D-01 4.79D-02. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.42D-04 9.58D-04. 103 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 3.33D-08 1.87D-05. 10 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 5.79D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 3.97D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 704 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.353 -10.017 228.530 2.317 -20.747 181.744 474.533 -25.413 424.437 24.320 -58.414 347.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14511.500S 2018-03-13T12:38:20.000+01:00 -18.82176 -18.78651 -18.78046 -18.77601 -18.77164 -18.76931 -18.76467 -10.04734 -10.01653 -10.00281 -9.99915 -9.99108 -9.99035 -9.97895 -9.96592 -9.94054 -9.93990 -9.93910 -9.93191 -9.93188 -9.92721 -9.91936 -9.91227 -9.90873 -9.90106 -9.89247 -9.89019 -1.02543 -0.98826 -0.97009 -0.96051 -0.95395 -0.94093 -0.91873 -0.81537 -0.79174 -0.73965 -0.72501 -0.71598 -0.69064 -0.68022 -0.67517 -0.65651 -0.63498 -0.61306 -0.59652 -0.58094 -0.57526 -0.55607 -0.54709 -0.51877 -0.49779 -0.49044 -0.47390 -0.47040 -0.46440 -0.45299 -0.44372 -0.44129 -0.43358 -0.42391 -0.42001 -0.41659 -0.41358 -0.40421 -0.40247 -0.39007 -0.38254 -0.38041 -0.37605 -0.37038 -0.36643 -0.36391 -0.35969 -0.35714 -0.35111 -0.34883 -0.34393 -0.34193 -0.34071 -0.33505 -0.33346 -0.32914 -0.32273 -0.31644 -0.31417 -0.30992 -0.30353 -0.28927 -0.28676 -0.27358 -0.25194 -0.24517 -0.24222 -0.23372 -0.22949 -0.22109 -0.21357 -0.20559 -0.10764 -0.08903 -0.06589 -0.04732 -0.02861 0.02892 0.03692 0.04510 0.05860 0.06951 0.07448 0.07679 0.08156 0.09063 0.10049 0.10249 0.10965 0.11262 0.11409 0.11830 0.12355 0.12634 0.12990 0.13277 0.13392 0.13604 0.14071 0.14773 0.15107 0.15457 0.15896 0.16493 0.16647 0.16775 0.17118 0.17783 0.18218 0.18601 0.19162 0.19346 0.19624 0.20525 0.20670 0.21085 0.21419 0.22023 0.22481 0.23309 0.23981 0.24296 0.24553 0.24991 0.25879 0.26082 0.26526 0.27030 0.27585 0.28297 0.29316 0.29837 0.30536 0.31146 0.31428 0.32131 0.32795 0.33087 0.33679 0.33811 0.34325 0.34713 0.35233 0.35526 0.36586 0.37003 0.37263 0.37648 0.38126 0.38580 0.39041 0.39314 0.39708 0.40677 0.41415 0.41547 0.42096 0.42679 0.43305 0.44923 0.45581 0.45593 0.46121 0.46816 0.47346 0.48169 0.48988 0.50060 0.50778 0.50933 0.51730 0.52210 0.52989 0.53755 0.55582 0.57051 0.57616 0.58850 0.59861 0.60901 0.61551 0.62646 0.63302 0.65289 0.65982 0.66454 0.67902 0.69351 0.69681 0.71926 0.72771 0.75511 0.75872 0.76770 0.78571 0.79430 0.81617 0.82478 0.83514 0.83706 0.84956 0.85470 0.87324 0.87432 0.88896 0.90062 0.90869 0.92457 0.93095 0.93908 0.95268 0.95657 0.96335 0.98513 0.99136 1.01048 1.02090 1.02643 1.03658 1.04360 1.05164 1.05589 1.06837 1.07268 1.08296 1.09145 1.09911 1.10115 1.11503 1.11802 1.13249 1.14657 1.15831 1.16397 1.16926 1.18198 1.18718 1.20401 1.21762 1.25232 1.26339 1.27909 1.28481 1.30014 1.31336 1.32306 1.34481 1.35813 1.37440 1.40233 1.43296 1.49435 1.59623 1.69083 1.70250 1.72929 1.76111 1.78775 1.82021 1.93980 22.29750 22.37035 22.42768 22.48220 22.51694 22.55640 22.56027 22.58310 22.60223 22.61403 22.62712 22.63829 22.65371 22.66315 22.67171 22.67844 22.68421 22.71749 22.73510 22.79834 41.51527 41.52703 41.53302 41.54790 41.57587 41.58481 41.63224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.278544 -0.306968 -0.418889 -0.202938 -0.172662 -0.274349 -0.220176 -0.316511 0.215136 -0.230589 0.123339 -0.195496 -0.546987 0.376059 0.333050 -0.036419 -0.733421 0.075542 -0.101062 -0.398067 -0.689786 -0.734023 0.256861 -0.217894 -0.396278 0.276782 -0.749535 0.243374 0.275439 0.284154 0.305010 0.257770 0.244658 0.230150 0.236059 0.189810 0.358452 0.283986 0.247786 0.217491 0.224616 0.229681 0.220610 0.246169 0.237828 0.260338 0.249009 0.244424 0.277010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.278544 -0.306968 -0.060438 -0.202938 -0.172662 -0.274349 -0.220176 -0.073137 0.215136 0.044850 0.123339 0.088658 0.015794 0.376059 0.333050 -0.036419 -0.022554 0.075542 0.088748 -0.114081 0.000107 -0.037562 0.256861 0.019934 -0.135940 0.276782 0.020908 0.00000 3.30074130e-01 1.33684426e+00 2.13593284e-01 2.76353232e+02 -1.00168248e+01 2.28529887e+02 2.31718587e+00 -2.07465741e+01 1.81743685e+02 -14.5450 -6.2089 -0.0007 -0.0007 -0.0004 4.9811 16.3067 49.0185 61.0469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7436 48.9750 61.0220 65.8620 76.1454 89.3814 108.1317 109.3794 118.4407 135.2709 153.4663 168.5428 185.9277 193.6839 206.2734 212.0851 222.1842 232.6117 244.5150 248.9373 254.8460 271.9896 277.1504 288.8545 309.8917 311.6564 327.0244 371.3883 381.6541 385.6796 403.8365 414.8760 443.7569 451.2630 466.7008 475.9538 500.9307 506.8487 524.6201 534.3739 549.0886 567.3133 584.3114 605.6291 618.8894 674.0451 682.5117 706.5776 728.8658 744.8515 757.3729 762.0896 790.3008 802.8221 827.7868 832.5107 861.7861 884.3806 904.0797 917.4105 924.5148 933.2925 944.0170 962.4629 964.8530 991.9556 993.6505 999.9124 1002.3779 1008.7093 1022.1598 1038.8925 1045.2138 1059.2685 1063.1788 1071.6976 1099.8448 1103.2204 1133.4660 1141.7594 1159.3709 1163.2365 1168.3932 1177.4132 1199.8753 1201.7111 1218.4513 1219.9042 1242.6623 1250.6949 1262.7570 1282.5337 1300.7583 1304.6562 1314.3995 1328.9302 1376.4719 1379.5764 1380.8411 1386.6512 1390.0575 1392.1308 1393.3315 1430.4438 1442.4250 1447.0091 1449.7535 1452.5948 1455.0651 1457.7816 1468.4372 1472.9943 1481.2997 1484.4324 1566.3811 1589.8271 1606.9873 1652.5671 1678.1997 2857.4686 2992.4040 3000.4012 3001.2866 3002.9148 3006.9388 3007.7603 3026.0148 3054.5482 3094.4820 3098.0469 3101.0514 3102.1428 3107.3106 3107.4057 3120.1460 3122.6289 3144.0974 3145.1040 3172.1393 3183.7543 3561.1506 4.5395 6.3856 5.0065 3.4012 5.1003 4.3248 5.4794 1.1996 4.4323 7.1444 4.6491 3.7363 3.5924 3.1293 1.3347 3.0539 1.1367 3.5205 2.5651 1.7331 2.7780 4.1549 2.3369 4.1957 3.8650 3.6984 4.0753 3.2426 1.3575 3.6737 5.1667 5.4334 4.0485 5.3731 4.4467 3.6943 3.1844 4.9785 4.8780 3.4747 3.7805 4.3347 4.6060 4.8895 4.7395 5.5487 5.0257 4.1416 5.6449 4.3783 4.5811 4.7757 2.5379 4.5413 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