Gaussian 09 GINC-KIMIK2025 CBGUSER 000184044 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:26,21,22,17,18,20,19,25,8,24,13,10,23,7,15,16,11,14,12,9,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:50OOOOOO1CCCC3C3CC3C3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s8;s1s10;s1;s11;s4s10;s14;s5s13s15;s9;s9;s12;s13s19;s12;s12;s6s15;s4;s23s24;s24;s7;s8;s8;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s2;s3;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1523.inp" -scrdir="/scratch/" chk=000184044.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184044 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 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 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 15 15 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 23 24 24 25 26 26 26 11 12 7 44 9 45 14 24 16 47 23 8 9 27 10 28 29 17 18 11 14 13 19 21 22 16 20 15 16 23 30 31 32 33 34 35 20 36 37 38 39 40 41 42 43 25 25 26 46 48 49 50 1.3443 1.5091 1.4302 0.9859 1.4489 0.9724 1.395 1.3935 1.3378 1.0662 1.2353 1.5394 1.5632 1.1141 1.4946 1.111 1.1125 1.5276 1.5274 1.4246 1.3925 1.416 1.4971 1.5251 1.5248 1.4114 1.4517 1.4105 1.4216 1.4574 1.098 1.0949 1.0955 1.0929 1.1025 1.0952 1.3401 1.0869 1.0934 1.0952 1.0966 1.099 1.0983 1.0974 1.0951 1.4589 1.3472 1.4799 1.0899 1.1029 1.1025 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 9 14 16 2 2 2 8 8 9 7 7 7 10 10 28 3 3 3 7 7 17 8 8 11 1 1 10 1 1 1 19 19 21 11 11 16 4 4 10 14 14 16 5 5 13 9 9 9 30 30 31 9 9 9 33 33 34 12 12 20 13 13 19 12 12 12 38 38 39 12 12 12 41 41 42 6 6 15 4 4 25 23 23 24 24 24 24 48 48 49 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 26 26 26 12 44 45 24 47 8 9 27 9 27 27 10 28 29 28 29 29 7 17 18 17 18 18 11 14 14 10 13 13 19 21 22 21 22 22 16 20 20 10 15 15 16 23 23 13 15 15 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 19 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 25 25 25 26 26 24 46 46 48 49 50 49 50 50 121.5862 109.5532 111.2242 118.9116 111.8441 110.9399 107.8772 102.9839 112.1022 111.4843 111.0298 111.5568 109.7496 109.3705 109.2452 110.8826 105.8751 102.2968 108.901 109.3179 113.1052 110.8496 111.883 121.1963 122.6051 116.1819 114.9096 122.4111 122.6772 113.4433 102.1331 101.8538 112.3479 112.5472 113.6381 118.4147 118.8525 122.7326 115.5906 120.373 124.0275 117.913 121.0521 121.0336 117.9299 121.2973 120.7724 110.9191 112.0298 111.7012 107.0147 107.639 107.2892 112.4334 110.2264 111.7125 107.7114 107.6896 106.8184 123.0256 114.6342 122.3396 120.6162 116.5922 122.7915 111.556 111.4109 111.0321 108.0504 107.5495 107.0349 111.1599 111.2487 111.5574 106.965 107.6892 108.0165 120.9943 123.7883 115.2173 123.2741 107.8706 128.8552 121.1661 116.5503 122.2833 111.3859 111.5167 112.1407 107.3342 107.045 107.1423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 44 44 44 45 45 45 24 24 14 14 47 47 2 2 2 9 9 9 27 27 27 2 2 2 8 8 8 27 27 27 7 7 28 28 29 29 3 3 3 7 7 7 18 18 18 3 3 3 7 7 7 17 17 17 8 8 14 14 8 8 11 11 1 1 10 10 1 1 21 21 22 22 1 1 1 19 19 19 22 22 22 1 1 1 19 19 19 21 21 21 11 11 20 20 11 11 16 16 4 4 10 10 14 14 23 23 14 14 16 16 12 12 36 36 6 6 15 15 4 4 26 26 4 4 4 25 25 25 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 24 24 11 11 12 12 12 7 7 7 9 9 9 14 14 24 24 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 14 14 14 14 13 13 13 13 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 20 20 20 20 15 15 15 15 16 16 16 16 23 23 23 23 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 10 13 19 21 22 8 9 27 7 17 18 10 15 25 26 13 15 10 28 29 10 28 29 10 28 29 3 17 18 3 17 18 3 17 18 11 14 11 14 11 14 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 13 1 13 4 15 4 15 16 20 16 20 20 36 20 36 20 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 5 15 5 15 19 37 19 37 16 23 16 23 5 13 5 13 6 25 6 25 13 37 13 37 24 46 24 46 23 46 23 46 48 49 50 48 49 50 178.591 -1.9125 3.0081 -118.1321 124.2108 -59.4528 63.6903 -178.8371 171.7426 -68.313 54.1994 179.8795 0.9233 -0.7003 179.3843 179.8444 -0.3885 -61.7909 176.985 61.2442 177.535 56.3109 -59.4299 52.36 -68.8641 175.395 -63.1824 179.8522 53.2612 59.2492 -57.7162 175.6929 -175.3261 67.7086 -58.8824 -72.5094 105.9464 49.0077 -132.5365 165.322 -16.2221 -41.4914 78.0208 -161.5755 71.5145 -168.9733 -48.5696 -162.4445 -42.9324 77.4714 -55.8142 64.3762 -177.0285 -167.8386 -47.6482 70.9471 64.897 -174.9126 -56.3173 -0.6971 179.8079 -179.2475 1.2574 1.2763 -179.8103 179.8044 -1.2822 179.7185 -0.1408 -0.8239 179.3168 -2.3079 177.9677 112.9041 -66.8203 -117.2982 62.9774 -170.6179 -49.7705 69.4323 67.4874 -171.6652 -52.4624 -61.7463 59.101 178.3038 -72.6757 46.4166 167.1093 49.1472 168.2396 -71.0677 178.28 -62.6276 58.065 -179.8901 0.3415 -0.0366 -179.805 0.881 -179.0106 -178.9719 1.1365 179.7222 -0.6977 0.8582 -179.5617 179.8947 -0.3448 0.3145 -179.925 -179.93 0.212 -0.363 179.7789 0.4869 -179.6285 -179.8097 0.075 -179.8262 0.3666 0.0274 -179.7798 0.2212 -179.9828 -179.8822 -0.0862 -118.7911 121.3189 1.156 61.2998 -58.5903 -178.7532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 18042 LenP2D= 55665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.04D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00257 0.00281 0.00311 0.00358 0.00403 0.00410 0.00443 0.00660 0.00880 0.01110 0.01386 0.01485 0.01507 0.01695 0.01698 0.01832 0.01855 0.01928 0.01955 0.01982 0.02002 0.02042 0.02124 0.02198 0.02432 0.02565 0.03332 0.03971 0.04197 0.04344 0.04690 0.05164 0.05448 0.05560 0.05590 0.05613 0.05636 0.05652 0.05667 0.05730 0.05765 0.06656 0.06902 0.07113 0.07331 0.07472 0.08012 0.08636 0.09346 0.10644 0.12726 0.14391 0.14617 0.15465 0.15664 0.15839 0.15934 0.15953 0.15982 0.15993 0.15997 0.16000 0.16004 0.16008 0.16019 0.16032 0.16047 0.16086 0.16171 0.16218 0.16489 0.16569 0.16864 0.17304 0.17908 0.18097 0.20979 0.21845 0.22104 0.22329 0.23272 0.24208 0.24411 0.24745 0.24815 0.25007 0.25027 0.25088 0.25637 0.27388 0.28446 0.29467 0.29579 0.29767 0.29930 0.30543 0.31102 0.31600 0.32165 0.32244 0.32590 0.32734 0.33127 0.33242 0.33355 0.33473 0.33569 0.33804 0.33865 0.33965 0.34052 0.34108 0.34190 0.34222 0.34231 0.34256 0.34344 0.34377 0.34446 0.34572 0.34834 0.35179 0.35723 0.36852 0.37320 0.38162 0.39434 0.40195 0.41595 0.42003 0.42887 0.43538 0.45494 0.45742 0.46812 0.50046 0.50621 0.52811 0.53868 0.56422 0.63186 0.72718 0.80994 RFO step: Lambda=-4.85201053D-08. 1 2 0.00105341 0.00000043 0.00000072 0.00000069 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 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2.09176 2.09590 1.93440 1.92880 1.93776 1.88687 1.89302 1.88125 1.93503 1.92349 1.93244 1.90821 1.87435 1.88903 2.11968 2.03828 2.12421 2.10422 2.05099 2.12772 1.92228 1.92755 1.92890 1.89575 1.88547 1.90302 1.93035 1.92517 1.91975 1.89706 1.89705 1.89373 2.11404 2.13969 2.02946 2.12923 1.94206 2.21189 2.11461 2.07227 2.09630 1.93013 1.92916 1.93144 1.89872 1.87175 1.90131 2.82179 -0.37724 0.60064 -1.50567 2.71028 -1.26543 0.92075 2.95539 2.87349 -1.30446 0.83096 -3.13606 0.00965 -0.00948 3.13101 -3.13971 -0.00673 -1.00406 -3.09803 1.13031 3.13657 1.04260 -1.01225 1.00811 -1.08585 -3.14071 -0.97415 -3.03512 1.06039 1.18454 -0.87643 -3.06411 -2.96380 1.25842 -0.92927 -1.40813 1.70934 0.68866 -2.47706 2.76307 -0.40264 -0.79704 1.29442 -2.90216 1.19180 -2.99993 -0.91333 -2.91415 -0.82269 1.26391 -1.02409 1.09106 -3.10267 -2.98213 -0.86698 1.22247 1.09391 -3.07412 -0.98467 -0.05301 -3.13500 3.11100 0.02901 0.01501 -3.13090 3.13375 -0.01216 -3.10694 -0.03792 -0.02748 3.04154 -0.46045 2.72879 1.60029 -1.49366 -2.47728 0.71195 -3.12306 -1.02915 1.07813 1.05657 -3.13270 -1.02542 -1.15317 0.94075 3.04803 -1.10881 0.99040 3.07869 0.97939 3.07860 -1.11630 -3.10894 -1.00973 1.07856 3.14092 0.00796 0.07455 -3.05841 0.18724 -2.93028 -3.03002 0.13565 3.13186 -0.00115 -0.00532 -3.13833 -3.12548 0.00750 0.00758 3.14056 3.13201 -0.00729 -0.00083 -3.14013 0.09076 -3.07599 -3.10083 0.01561 -3.13154 0.00910 0.00772 -3.13483 0.00047 -3.14015 -3.13985 0.00271 -1.06339 3.11604 1.00817 2.07704 -0.02671 -2.13459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000009 0.004016 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048803e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 15 15 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 23 24 24 25 26 26 26 11 12 7 44 9 45 14 24 16 47 23 8 9 27 10 28 29 17 18 11 14 13 19 21 22 16 20 15 16 23 30 31 32 33 34 35 20 36 37 38 39 40 41 42 43 25 25 26 46 48 49 50 1.3965 1.5233 1.4697 0.9951 1.4978 0.9895 1.4152 1.3975 1.3758 1.0474 1.3046 1.5541 1.5613 1.1038 1.5135 1.1037 1.1035 1.5412 1.543 1.4209 1.4075 1.4282 1.5208 1.5469 1.5368 1.4145 1.4605 1.4237 1.4349 1.4577 1.1023 1.1063 1.1061 1.1078 1.1026 1.1055 1.3621 1.0959 1.0938 1.1052 1.1053 1.1037 1.1027 1.1038 1.1048 1.455 1.3759 1.5003 1.0917 1.1053 1.1008 1.105 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 7 9 14 16 2 2 2 8 8 9 7 7 7 10 10 28 3 3 3 7 7 17 8 8 11 1 1 10 1 1 1 19 19 21 11 11 16 4 4 10 14 14 16 5 5 13 9 9 9 30 30 31 9 9 9 33 33 34 12 12 20 13 13 19 12 12 12 38 38 39 12 12 12 41 41 42 6 6 15 4 4 25 23 23 24 24 24 24 48 48 49 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 26 26 26 12 44 45 24 47 8 9 27 9 27 27 10 28 29 28 29 29 7 17 18 17 18 18 11 14 14 10 13 13 19 21 22 21 22 22 16 20 20 10 15 15 16 23 23 13 15 15 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 19 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 25 25 25 26 26 24 46 46 48 49 50 49 50 50 119.121 105.3385 108.9486 120.1319 106.4131 110.6523 108.9803 104.9558 113.3374 109.6096 108.9551 111.9234 108.8303 108.4024 108.5528 110.6322 108.4241 102.6468 109.615 109.5278 113.2428 110.1706 111.2712 121.3105 123.0722 115.604 115.8729 120.3275 123.712 110.6607 106.5724 103.7664 110.9152 112.4855 112.0531 118.3942 119.0069 122.4599 116.925 119.3771 123.6973 118.4839 121.0537 120.4606 120.0596 119.8504 120.0882 110.8316 110.5125 111.0217 108.1118 108.4628 107.7896 110.8679 110.2087 110.7219 109.3293 107.3923 108.2364 121.4426 116.7917 121.7075 120.5617 117.5139 121.9094 110.1405 110.4419 110.5169 108.6196 108.025 109.0358 110.6033 110.3034 109.9937 108.6936 108.6927 108.5015 121.1261 122.5954 116.2783 121.9955 111.2713 126.7332 121.1598 118.7314 120.1088 110.5901 110.5337 110.6634 108.7875 107.2453 108.9336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 44 44 44 45 45 45 24 24 14 14 47 47 2 2 2 9 9 9 27 27 27 2 2 2 8 8 8 27 27 27 7 7 28 28 29 29 3 3 3 7 7 7 18 18 18 3 3 3 7 7 7 17 17 17 8 8 14 14 8 8 11 11 1 1 10 10 1 1 21 21 22 22 1 1 1 19 19 19 22 22 22 1 1 1 19 19 19 21 21 21 11 11 20 20 11 11 16 16 4 4 10 10 14 14 23 23 14 14 16 16 12 12 36 36 6 6 15 15 4 4 26 26 4 4 4 25 25 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 24 11 11 12 12 12 7 7 7 9 9 9 14 14 24 24 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 14 14 14 14 13 13 13 13 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 20 20 20 20 15 15 15 15 16 16 16 16 23 23 23 23 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 10 13 19 21 22 8 9 27 7 17 18 10 15 25 26 13 15 10 28 29 10 28 29 10 28 29 3 17 18 3 17 18 3 17 18 11 14 11 14 11 14 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 13 1 13 4 15 4 15 16 20 16 20 20 36 20 36 20 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 5 15 5 15 19 37 19 37 16 23 16 23 5 13 5 13 6 25 6 25 13 37 13 37 24 46 24 46 23 46 23 46 48 49 50 48 49 161.6652 -21.6134 34.4522 -86.2299 155.3303 -72.5389 52.724 169.3024 164.6873 -74.694 47.652 -179.6797 0.5631 -0.5455 179.3941 -179.8859 -0.3801 -57.5586 -177.534 64.7316 179.6783 59.7029 -58.0315 57.7227 -62.2527 -179.9871 -55.8017 -173.8881 60.7744 67.8814 -50.205 -175.5426 -169.7985 72.1151 -53.2225 -80.643 97.971 39.4946 -141.8914 158.3491 -23.0369 -45.6688 74.1651 -166.2809 68.286 -171.8801 -52.3261 -166.9701 -47.1362 72.4178 -58.6585 62.5261 -177.7523 -170.8538 -49.6692 70.0524 62.6937 -176.1217 -56.4001 -3.0324 -179.6302 178.2555 1.6577 0.8756 -179.3787 179.5626 -0.6918 -178.026 -2.2046 -1.5727 174.2488 -26.43 156.3012 91.633 -85.6358 -141.9819 40.7493 -178.9592 -58.9835 61.756 60.522 -179.5023 -58.7628 -66.1023 53.8734 174.6129 -63.5422 56.7348 176.3827 56.0992 176.3762 -63.976 -178.1305 -57.8535 61.7944 179.9611 0.4565 4.2924 -175.2121 10.7538 -167.8665 -173.6031 7.7767 179.4325 -0.0825 -0.3073 -179.8223 -179.0763 0.4293 0.4417 179.9473 179.4447 -0.4024 -0.0607 -179.9078 5.2176 -176.224 -177.6483 0.9102 -179.4098 0.5379 0.4349 -179.6175 0.0282 -179.9187 -179.9015 0.1515 -60.9854 178.478 57.7098 118.9507 -1.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,21,22,17,18,20,19,25,8,24,13,10,23,7,15,16,11,14,12,9,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:50OOOOOO1CCCC3C3CC3C3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s8;s1s10;s1;s11;s4s10;s14;s5s13s15;s9;s9;s12;s13s19;s12;s12;s6s15;s4;s23s24;s24;s7;s8;s8;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s2;s3;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.054873 0.000000 5.204314 2.730963 0.000000 4.693161 3.449812 4.381618 0.000000 4.772988 6.337765 8.292049 4.836672 0.000000 6.359916 6.548603 8.319970 4.103186 2.582493 0.000000 3.118959 1.430188 2.346872 3.722083 6.404401 6.959866 0.000000 2.765692 2.447255 2.825114 2.800569 5.689045 6.144048 1.539447 0.000000 4.279700 2.421102 1.448917 4.809143 7.939199 8.398914 1.563226 2.573813 0.000000 2.334551 2.952917 4.202589 2.358656 4.194663 4.817898 2.508888 1.494602 3.901026 0.000000 1.344330 3.790737 5.261238 3.649384 3.639501 5.026796 3.211838 2.543469 4.624766 1.424639 0.000000 1.509130 5.326253 6.561926 6.095319 5.098122 7.130296 4.440299 4.265181 5.484800 3.758008 2.491978 0.000000 2.419233 4.823951 6.572864 4.198792 2.355983 4.240583 4.504340 3.857921 5.981529 2.492541 1.415958 2.895422 0.000000 3.589241 3.445968 4.846739 1.395004 3.663449 3.619279 3.499754 2.532959 4.864786 1.392514 2.391508 4.882052 2.804255 0.000000 4.155285 4.548579 6.232887 2.434201 2.405544 2.346095 4.718367 3.849488 6.171719 2.475241 2.812662 5.152601 2.462987 1.410497 0.000000 3.678638 5.126226 6.971408 3.712999 1.337798 2.830901 5.111827 4.351622 6.631335 2.857121 2.428795 4.305958 1.411425 2.426497 1.421621 0.000000 4.274901 3.797431 2.422129 5.667680 8.489066 9.189964 2.578998 3.063618 1.527554 4.432628 4.932728 5.310320 6.343634 5.587917 6.877479 7.182596 0.000000 5.210178 2.836807 2.428313 5.907646 8.814429 9.311578 2.544884 3.917587 1.527445 5.053550 5.630675 6.213393 6.897289 5.955117 7.169639 7.566713 2.530963 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7.091233 3.751584 1.375754 2.862056 5.180306 4.403519 6.703488 2.890293 2.441674 4.305394 1.414504 2.456496 1.434927 0.000000 4.453971 3.854832 2.483624 5.642339 8.624651 9.268922 2.590746 3.035058 1.541203 4.457985 5.033924 5.514581 6.458247 5.585150 6.903079 7.266568 0.000000 5.381659 2.945374 2.483752 5.898917 8.905587 9.358194 2.545514 3.948793 1.542978 5.085709 5.706578 6.235317 6.976641 5.954985 7.174245 7.617501 2.545881 0.000000 2.503570 6.304348 7.910669 6.459623 4.242864 6.550134 5.644148 5.188597 6.883888 4.275314 2.855650 1.520788 2.451801 5.081370 4.920334 3.750135 6.879246 7.567846 0.000000 2.842819 6.087967 7.886876 5.694082 2.889207 5.239423 5.659631 5.040977 7.060574 3.819461 2.489096 2.515787 1.460497 4.279718 3.823964 2.520203 7.253158 7.845953 1.362086 0.000000 2.461191 5.069310 6.728271 6.508124 5.673381 7.568997 4.418977 4.688203 5.452920 4.284957 3.231062 1.546911 3.612571 5.346613 5.626255 4.863923 5.605146 5.701028 2.526928 3.358899 0.000000 2.407569 6.365057 7.225635 7.185563 6.478562 8.488547 5.246236 4.960629 5.992861 4.784114 3.691001 1.536843 4.228122 6.034211 6.430778 5.637652 5.497630 6.627879 2.542129 3.730161 2.557354 0.000000 5.666059 5.343733 7.130908 2.869878 2.859387 1.304626 5.855217 5.074968 7.251079 3.820502 4.270723 6.580103 3.803217 2.508549 1.457715 2.510920 8.080097 8.204424 6.232018 5.029959 6.992430 7.873242 0.000000 6.053990 4.333630 5.455199 1.397522 5.094511 3.663050 4.976783 4.270119 6.025847 3.695126 4.830687 7.327993 5.089528 2.437488 2.815303 4.249875 6.963833 7.048588 7.463172 6.527737 7.665114 8.445605 2.466145 0.000000 6.425367 5.233011 6.705079 2.425683 4.309995 2.421602 5.903608 5.170965 7.119502 4.242308 5.076600 7.529537 4.941886 2.837556 2.473849 3.803179 8.044508 8.088102 7.392624 6.282420 7.888445 8.757071 1.454982 1.375928 0.000000 7.174516 4.806769 5.358535 2.392740 6.590952 4.990227 5.531189 4.966013 6.263354 4.788622 6.069475 8.531942 6.498691 3.729465 4.305528 5.737282 7.243049 7.240383 8.810740 7.950675 8.816027 9.559856 3.891929 1.500285 2.571632 0.000000 2.808794 2.053232 3.358739 4.390304 6.349149 7.202668 1.103842 2.187460 2.185317 2.773313 3.058268 3.739708 4.293030 3.874935 4.913406 5.075362 2.928845 2.718215 4.939210 5.130142 3.405400 4.485128 6.159713 5.682434 6.436166 6.406622 0.000000 2.503336 3.428055 3.429066 3.810538 6.210258 6.961234 2.177284 1.103731 2.833745 2.138169 2.717337 3.951614 4.109807 3.370337 4.578249 4.861155 2.667502 4.222311 4.962575 5.033561 4.570041 4.302036 5.843158 5.194651 6.046158 5.887558 2.522489 0.000000 3.853928 2.760154 2.602931 2.473140 6.266352 6.335030 2.171544 1.103518 2.813703 2.164552 3.441513 5.355139 4.655535 2.710453 4.122320 4.915331 3.295044 4.254187 6.170820 5.902240 5.787262 5.973081 5.076882 3.785627 4.880391 4.218906 3.085641 1.790491 0.000000 4.427123 4.196853 2.637146 5.296526 8.429996 8.985502 2.919729 2.784288 2.190597 4.231480 4.906084 5.641128 6.323722 5.301595 6.640924 7.067300 1.102311 3.497174 6.891946 7.170969 6.008461 5.583403 7.782196 6.603435 7.703976 6.857065 3.438788 2.247054 2.829419 0.000000 5.504590 4.653553 2.859940 6.578996 9.725136 10.318512 3.542810 4.099955 2.189549 5.547521 6.135008 6.473659 7.557318 6.631101 7.970925 8.366304 1.106297 2.703215 7.883811 8.321603 6.481057 6.324815 9.110272 7.852674 8.993837 7.986059 3.865697 3.743640 4.230534 1.788069 0.000000 3.869745 4.185424 3.441531 6.051719 8.395563 9.338050 2.799454 3.238300 2.195864 4.453620 4.711161 4.718150 6.099527 5.734047 6.937679 7.080474 1.106105 2.911243 6.156458 6.701653 4.794867 4.553035 8.226469 7.425245 8.382206 7.892269 2.717036 2.671837 3.803541 1.791876 1.787480 0.000000 6.344131 3.894128 2.736628 6.696247 9.964369 10.331365 3.513551 4.784854 2.196776 6.039961 6.719568 7.203152 8.025273 6.885684 8.156705 8.659458 2.829101 1.107818 8.577579 8.895033 6.699662 7.455785 9.144477 7.803237 8.922979 7.824684 3.780510 4.970433 4.932685 3.764913 2.537556 3.351695 0.000000 5.712069 2.515210 2.755679 5.672161 8.693658 8.976512 2.705178 4.203355 2.184452 5.137926 5.820697 6.553102 6.973008 5.803555 6.942649 7.460858 3.501967 1.102580 7.772585 7.916739 5.884074 7.162237 7.852713 6.690852 7.682229 6.852844 2.907578 4.719597 4.463812 4.343758 3.751871 3.873644 1.803203 0.000000 5.104905 3.463852 3.450598 6.476985 8.913261 9.647843 2.880282 4.282858 2.193151 5.289038 5.638529 5.719841 6.868385 6.303010 7.426940 7.666753 2.775699 1.105467 7.115042 7.556046 5.042338 6.020145 8.563692 7.686960 8.622255 8.043039 2.613022 4.397401 4.819428 3.833398 2.954428 2.708446 1.783660 1.789023 0.000000 3.472132 7.340516 8.909918 7.543333 4.937892 7.371290 6.647945 6.230064 7.820277 5.363384 3.945545 2.239693 3.461193 6.158214 5.918218 4.664519 7.717495 8.437169 1.095891 2.150657 3.069076 2.764381 7.172789 8.521867 8.390591 9.885875 5.882603 5.923075 7.219599 7.751200 8.675813 6.910290 9.424053 8.677064 7.894327 0.000000 3.924344 6.988505 8.867708 6.299975 2.556296 5.076068 6.667791 6.000648 8.102299 4.683342 3.454988 3.524492 2.192116 4.903152 4.158795 2.738002 8.324377 8.888282 2.150962 1.093788 4.290144 4.628167 5.139723 6.958177 6.505917 8.430055 6.171603 6.033237 6.791501 8.205684 9.399171 7.789578 9.947498 8.907408 8.611948 2.516266 0.000000 3.437468 6.092129 7.769384 7.555897 6.212882 8.278217 5.485936 5.789750 6.449235 5.347882 4.210979 2.188995 4.359634 6.355136 6.500013 5.593132 6.541966 6.565095 2.783279 3.780594 1.105187 2.860162 7.824780 8.670157 8.806146 9.856940 4.441785 5.627893 6.889946 6.986605 7.351212 5.658510 7.526279 6.741359 5.801232 2.932798 4.541667 0.000000 2.692676 4.697505 6.091311 6.590431 6.513423 8.204313 3.921741 4.451036 4.713537 4.409398 3.628271 2.192900 4.341164 5.589874 6.112602 5.562105 4.812066 4.815976 3.487513 4.313768 1.105259 2.768026 7.491038 7.826277 8.225960 8.839240 2.844949 4.283735 5.535729 5.358673 5.596475 3.959322 5.759874 5.097720 4.061467 4.038238 5.305320 1.795287 0.000000 2.716629 4.570757 6.600222 5.963947 5.019680 6.787247 4.229344 4.563997 5.448710 3.956226 2.996053 2.192657 3.197408 4.806946 4.966790 4.248391 5.886811 5.662869 2.774385 3.172076 1.103663 3.511831 6.248457 7.015046 7.153218 8.197443 3.276356 4.703572 5.617180 6.291040 6.807929 5.233930 6.727148 5.643116 5.125767 3.466220 4.037977 1.787280 1.798718 0.000000 2.669379 6.832893 7.498590 7.206491 6.466740 8.448560 5.661074 5.082653 6.395857 4.872438 3.822084 2.184158 4.302247 6.069010 6.438201 5.655082 5.772031 7.226482 2.775705 3.800590 3.515340 1.102703 7.850673 8.439250 8.732585 9.552847 5.066341 4.310434 5.993467 5.648942 6.613012 4.910605 8.018285 7.805577 6.728986 2.956579 4.608401 3.863140 3.782549 4.351942 0.000000 2.605650 6.028874 6.590293 7.203886 7.190343 9.013456 4.790300 4.683933 5.289264 4.843973 3.999579 2.181156 4.829475 6.197834 6.811699 6.209370 4.651162 5.855434 3.493845 4.588479 2.793041 1.103780 8.269300 8.535414 9.007958 9.522711 4.039579 3.944325 5.674082 4.835247 5.386089 3.635649 6.597855 6.501216 5.207725 3.823455 5.564757 3.217629 2.547040 3.781062 1.792899 0.000000 3.393846 7.239511 8.197678 8.182541 7.028844 9.199616 6.180738 6.012758 6.900058 5.779142 4.600968 2.178007 4.932530 6.983651 7.263950 6.339423 6.406147 7.380588 2.829041 4.166053 2.820210 1.104849 8.684812 9.413307 9.650066 10.567537 5.326858 5.387514 7.045971 6.574778 7.162180 5.399569 8.193371 7.896853 6.660633 2.634892 4.922122 2.677803 3.116420 3.844708 1.793759 1.792483 0.000000 5.007133 0.995091 2.198384 3.077678 6.896112 6.689099 1.980874 2.720499 2.530832 3.377575 4.521379 6.231143 5.558693 3.554485 4.764724 5.648001 3.951381 3.131698 7.115345 6.830435 6.009828 7.123946 5.472552 4.018876 5.098114 4.199150 2.853225 3.694474 2.581820 4.167452 4.646944 4.518411 3.879157 2.694729 3.901639 8.172598 7.704908 7.051095 5.617171 5.539045 7.502170 6.748073 8.050314 0.000000 6.344817 3.529761 0.989520 5.296420 9.422317 9.346634 3.258267 3.935364 2.045711 5.308512 6.383146 7.584336 7.703513 5.877465 7.267129 8.077701 2.779426 2.570700 8.788285 8.826506 7.477246 7.940380 8.066349 6.283539 7.567279 6.022628 4.125712 4.275300 3.539056 3.031294 2.760714 3.810185 2.401734 2.905527 3.601443 9.761998 9.822223 8.482365 6.751140 7.393843 8.232703 7.217692 8.881495 2.975145 0.000000 7.506966 6.150834 7.562112 3.410662 4.980248 2.686345 6.915399 6.223899 8.079697 5.333396 6.148458 8.580654 5.925220 3.929208 3.466811 4.697390 9.044539 9.006398 8.374380 7.210933 8.916611 9.824877 2.199081 2.142919 1.091721 2.832660 7.472106 7.106678 5.863795 8.693141 9.962879 9.426585 9.805816 8.540282 9.583923 9.343989 7.333535 9.808235 9.272824 8.142409 9.786798 10.094589 10.703020 5.943826 8.375064 0.000000 5.660983 6.601635 8.652101 4.750392 1.047391 1.580437 6.909070 6.157427 8.433374 4.666657 4.391385 6.093646 3.260951 3.814703 2.397957 1.950394 9.108124 9.301913 5.266783 3.916747 6.563221 7.430635 2.244417 4.671885 3.673761 6.128349 6.874577 6.703912 6.489759 8.876784 10.197870 8.989995 10.338596 9.010319 9.414831 5.983999 3.589972 7.149262 7.342919 5.838803 7.400821 8.088236 8.028226 7.005909 9.627779 4.180563 0.000000 7.260514 4.262141 4.785801 2.683332 7.085164 5.629366 5.161015 4.901208 5.761911 4.922978 6.245793 8.604033 6.800529 4.028492 4.760611 6.155996 6.889288 6.571256 9.023599 8.258820 8.715444 9.637787 4.501104 2.153819 3.278069 1.105311 6.065134 5.891911 4.172532 6.640120 7.555463 7.593760 7.102050 6.088878 7.430846 10.113845 8.821111 9.758869 8.632525 8.075869 9.740437 9.505873 10.632091 3.547663 5.369270 3.582266 6.688979 0.000000 8.129316 5.786052 6.406776 3.342286 6.991233 5.055033 6.592009 6.035523 7.339339 5.744677 6.955720 9.443907 7.231258 4.569932 4.887633 6.313556 8.340763 8.262763 9.612816 8.660381 9.723880 10.521238 4.158103 2.149663 2.710429 1.100761 7.436175 6.953655 5.308685 7.949805 9.070524 8.990685 8.833283 7.813059 9.072414 10.670186 9.036892 10.738341 9.804176 9.049075 10.496654 10.536702 11.511554 5.191957 7.025967 2.521276 6.383655 1.793621 0.000000 7.233418 5.122972 5.150328 2.659516 7.088183 5.645895 5.602457 4.871802 6.164747 4.901419 6.234077 8.669814 6.793112 4.016085 4.762496 6.155951 6.964497 7.281499 9.017418 8.229085 9.084991 9.554255 4.514073 2.154504 3.296415 1.104999 6.557807 5.662196 3.965416 6.442955 7.657555 7.679527 7.778969 7.041345 8.120730 10.087744 8.754370 10.155912 9.054081 8.581999 9.455347 9.464896 10.604979 4.442045 5.765835 3.612284 6.697119 1.779583 1.795003 0.000000 0.2219101 0.1888119 0.1100903 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= 301 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17979 LenP2D= 55268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.14D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 301 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1225.75360904546 -1225.94824119156 -0.194632146095 -1226.09239974964 -0.144158558085 -1222.54480437375 3.547595375891 -1225.93049770328 -3.385693329526 -1226.27731126912 -0.346813565839 -1226.30673986933 -0.029428600217 -1226.31383598333 -0.007096113993 -1226.31521891347 -0.001382930147 -1226.31529898389 -0.000080070413 -1226.31530447475 -0.000005490858 -1226.31541029490 -0.000105820152 -1226.31542121610 -0.000010921201 -1226.31541165271 0.000009563389 -1226.31542259790 -0.000010945193 -1226.31542309312 -0.000000495216 -1226.31542309767 -0.000000004551 -1226.31542309822 -0.000000000552 -1226.31542309835 -0.000000000124 -1226.31542309830 0.000000000051 -1226.31542310 20 1.221745039678e+03 -7.847952135386e+03 2.908756534808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -1.90367492e+00 -1.11533898e+00 -7.64176551e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 1 -0.018987051 0.004572352 -0.002805008 0.017997630 -0.003334978 0.021323459 0.023311868 -0.011352665 -0.006381034 0.003813177 -0.000489728 0.001389796 0.046743982 0.020947055 0.010492784 0.065961374 0.050903795 0.018966931 -0.015110338 0.003761917 -0.002015842 -0.004634762 -0.003097425 -0.013601763 -0.006845871 0.012044522 0.001522642 -0.001454582 0.010164245 0.001106408 0.026776929 -0.019906925 -0.001641375 -0.008882614 -0.011956957 -0.004026582 0.001031265 -0.003484854 0.000415074 -0.005880287 0.003984051 -0.001221092 0.001115055 -0.003177776 0.000235942 -0.015550119 -0.010787475 -0.004787472 -0.001302301 0.005389848 -0.004901865 0.004274742 0.002201688 0.011179619 -0.012743587 0.008778869 0.000239660 0.021924065 -0.001559535 0.002041709 -0.005465410 0.003125273 0.009425105 -0.004987622 0.006805510 -0.007573857 -0.057904013 -0.040594124 -0.015867656 -0.021538397 -0.014985683 -0.006555571 0.019384520 0.015164149 0.005868832 0.005667525 -0.021391946 -0.003448322 -0.001459684 -0.005113575 -0.008198144 0.000647680 0.000662039 0.004095569 -0.002802093 0.004318182 0.004774764 0.002931529 0.000273170 -0.002609068 -0.006024992 -0.005288158 0.001165287 -0.002094879 0.006550132 0.002147376 -0.006543397 -0.006148669 -0.004626050 0.001406355 0.000354437 -0.000752737 -0.004384352 0.005629562 0.001215663 -0.000727745 0.006232550 0.001116286 -0.001219489 0.001400101 0.000160402 -0.003232470 0.006322333 0.000878415 -0.003459944 -0.003026661 -0.004223540 0.003492662 -0.000038098 0.001736248 0.003909969 0.000721642 -0.001253011 -0.003143420 -0.004090942 0.002095793 -0.003445832 0.006202190 0.001408933 -0.000298540 -0.003956765 -0.004145998 -0.009984578 -0.010615591 -0.001091401 0.000436030 -0.004011755 -0.000811002 -0.026086412 -0.001558982 -0.003861475 0.001967713 -0.000727459 0.000950966 0.002241101 -0.000424122 -0.000556880 0.001159611 0.004611234 0.001003084 0.065961374 0.012788217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1226.34021541551 -1226.34025083936 -0.000035423853 -1226.34025122056 -0.000000381193 -1226.34042643123 -0.000175210675 -1226.34043428719 -0.000007855961 -1226.34042773003 0.000006557166 -1226.34043534851 -0.000007618480 -1226.34043560640 -0.000000257893 -1226.34043560925 -0.000000002855 -1226.34043560941 -0.000000000153 -1226.34043560943 -0.000000000025 -1226.34043560953 -0.000000000100 -1226.34043561 12 1.220499764424e+03 -7.795703122620e+03 2.883276264459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 -18.838742 -18.794815 -18.768985 -18.767492 -18.747586 -18.744366 -10.000610 -9.987309 -9.984676 -9.980510 -9.974619 -9.973768 -9.967376 -9.947252 -9.921268 -9.917525 -9.917502 -9.915689 -9.913488 -9.907682 -9.905522 -9.895461 -9.895182 -9.893921 -9.893869 -9.891641 -1.023069 -0.970341 -0.963341 -0.940492 -0.926262 -0.909385 -0.793759 -0.756537 -0.751525 -0.730352 -0.726583 -0.704668 -0.678820 -0.650770 -0.648436 -0.632597 -0.629311 -0.606406 -0.583620 -0.575812 -0.547653 -0.539989 -0.529293 -0.524680 -0.493115 -0.479981 -0.460243 -0.443738 -0.441923 -0.439452 -0.433688 -0.427645 -0.418647 -0.409491 -0.405476 -0.401084 -0.387141 -0.384490 -0.379192 -0.377930 -0.376755 -0.373590 -0.369728 -0.362169 -0.358331 -0.355697 -0.352956 -0.350859 -0.350422 -0.344121 -0.340146 -0.329021 -0.323473 -0.322331 -0.320146 -0.317796 -0.310465 -0.302884 -0.292968 -0.288408 -0.276575 -0.269508 -0.262697 -0.255862 -0.232267 -0.229568 -0.211998 -0.209345 -0.191808 -0.180102 -0.087164 -0.066425 -0.028037 -0.004029 0.024897 0.036735 0.054280 0.057604 0.072495 0.079378 0.085970 0.090333 0.094687 0.101780 0.105835 0.112095 0.113865 0.119011 0.121466 0.125336 0.126527 0.134652 0.135545 0.138980 0.142288 0.146324 0.151120 0.156534 0.158121 0.159568 0.160606 0.167063 0.173551 0.177266 0.178233 0.185355 0.188111 0.191592 0.194400 0.195516 0.197706 0.204068 0.208958 0.214041 0.220204 0.232025 0.233460 0.234963 0.235815 0.241856 0.250796 0.260354 0.262017 0.267921 0.269046 0.279242 0.280745 0.285819 0.289528 0.297573 0.301450 0.303423 0.310379 0.317602 0.321098 0.329161 0.334753 0.340929 0.345537 0.347875 0.354399 0.362798 0.367350 0.370695 0.372766 0.377337 0.384358 0.387819 0.391130 0.393463 0.405752 0.409574 0.411353 0.415631 0.423240 0.429780 0.430183 0.433408 0.443142 0.448495 0.459085 0.464269 0.475933 0.482315 0.488857 0.495717 0.502105 0.509598 0.517032 0.520415 0.531153 0.545348 0.552133 0.561427 0.567421 0.587292 0.590109 0.612528 0.623390 0.631156 0.636116 0.642971 0.676804 0.677251 0.680387 0.703965 0.717220 0.731751 0.752873 0.755407 0.779447 0.798141 0.802018 0.816214 0.829885 0.837686 0.842076 0.855458 0.865141 0.882241 0.891961 0.904123 0.914276 0.915813 0.932585 0.935747 0.949307 0.964611 0.971750 0.980644 0.993221 1.000685 1.014446 1.022161 1.030076 1.032456 1.051134 1.053555 1.054785 1.058867 1.073900 1.078970 1.087971 1.095943 1.098817 1.112582 1.115404 1.120539 1.131677 1.137040 1.145655 1.151036 1.157546 1.184800 1.201386 1.212218 1.229297 1.242686 1.253154 1.256964 1.266566 1.273851 1.290892 1.302284 1.311764 1.338887 1.354808 1.393960 1.442501 1.569647 1.667237 1.692933 1.743388 1.781098 1.790209 1.846437 22.299516 22.449207 22.481471 22.486530 22.520915 22.540076 22.597899 22.609161 22.616513 22.623470 22.631662 22.635211 22.640656 22.654987 22.693588 22.711351 22.720698 22.752125 22.773080 22.835861 41.505995 41.511468 41.550164 41.557789 41.565767 41.590817 29.114837 29.115833 29.118611 29.115992 29.117701 29.118008 15.956632 15.955525 15.953718 15.961226 15.953791 15.954179 15.961460 15.959073 15.950221 15.954774 15.952843 15.952528 15.951628 15.953932 15.954852 15.955618 15.954990 15.955645 15.955607 15.955515 2.550486 2.470220 2.450617 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13235 0.85932 0.94295 0.92681 1.07291 1.10305 1.24391 0.26225 0.30466 0.43644 1.13235 0.85945 0.94508 0.91858 1.21054 1.07431 1.15318 0.43890 0.28758 0.42515 1.13235 0.85949 0.93954 0.93088 1.13520 0.97266 1.32804 0.42082 0.23875 0.54114 1.13230 0.85935 0.94784 0.89886 1.11745 1.08622 1.24074 0.27310 0.25089 0.44444 1.13229 0.85944 0.94565 0.89916 1.04368 1.17548 1.23689 0.23078 0.39008 0.48742 1.13248 0.85926 0.96074 0.89661 1.15472 1.16810 1.05775 0.35585 0.35220 0.40746 1.17448 0.81394 0.74110 0.58417 0.81892 0.89203 0.82001 0.03561 0.12660 0.09397 1.17420 0.81405 0.71653 0.72703 0.88745 0.91774 0.89186 0.14805 0.19080 0.15791 1.17456 0.81393 0.74742 0.47376 0.85631 0.74087 0.87966 0.04582 0.01413 -0.02154 1.17423 0.81385 0.74052 0.40738 0.89647 0.89464 0.84268 -0.09914 -0.18108 0.20182 1.17442 0.81359 0.76628 0.41747 0.78543 0.94195 0.80424 0.05771 0.06103 0.18762 1.17457 0.81384 0.75196 0.50317 0.88619 0.71678 0.87422 0.00044 0.01307 0.03242 1.17418 0.81388 0.74089 0.43868 0.89934 0.90919 0.85461 -0.25829 -0.09401 0.22449 1.17440 0.81361 0.76585 0.40568 0.96459 0.73774 0.83432 -0.00858 0.10001 0.19650 1.17414 0.81384 0.73500 0.47348 0.90532 0.90557 0.86602 -0.08806 -0.04373 0.26260 1.17440 0.81370 0.76561 0.40878 0.87616 0.87383 0.78776 0.05603 0.17765 0.17771 1.17424 0.81429 0.72464 0.70768 0.90632 0.91551 0.89536 0.20207 0.22102 0.18890 1.17424 0.81425 0.72418 0.70008 0.90883 0.91270 0.89328 0.20518 0.24378 0.16284 1.17438 0.81407 0.74804 0.51823 0.91124 0.91212 0.78069 -0.02967 0.13965 0.25448 1.17437 0.81401 0.75248 0.53372 0.95455 0.91197 0.75249 0.10065 0.10904 0.23751 1.17426 0.81424 0.72767 0.69124 0.92437 0.92159 0.86341 0.22766 0.21356 0.13458 1.17424 0.81427 0.72744 0.70125 0.88586 0.92239 0.90759 0.17499 0.20824 0.19952 1.17451 0.81385 0.78120 0.30177 0.87905 0.90649 0.72518 0.05994 -0.03064 0.17017 1.17455 0.81384 0.78241 0.31493 0.77471 0.92855 0.78451 -0.03029 -0.09991 0.18011 1.17428 0.81405 0.74502 0.54479 0.93335 0.90038 0.82121 0.17362 0.09043 0.25816 1.17416 0.81431 0.72446 0.73435 0.94871 0.85995 0.93883 0.22871 0.14341 0.22071 0.51854 0.23627 0.51153 0.24976 0.50894 0.22710 0.50999 0.23874 0.51034 0.28199 0.50806 0.27443 0.51037 0.28998 0.50564 0.23070 0.50888 0.27497 0.51347 0.25423 0.51113 0.20796 0.50802 0.27297 0.50943 0.27285 0.50882 0.24306 0.50864 0.24943 0.50935 0.26510 0.50867 0.28412 0.47829 0.17393 0.48755 0.16891 0.50774 0.22792 0.43171 0.18561 0.50378 0.24618 0.50796 0.25004 0.50386 0.24566 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H -0.284656 -0.445103 -0.498864 -0.251192 -0.400869 -0.345161 -0.100833 -0.625614 0.275086 0.308612 -0.009744 0.233353 0.297031 0.015883 -0.004185 -0.111644 -0.750015 -0.739361 -0.223214 -0.340781 -0.692580 -0.715785 0.218494 0.376592 -0.455280 -0.787578 0.245191 0.238710 0.263957 0.251274 0.207671 0.217514 0.199654 0.263662 0.216148 0.232299 0.280914 0.219014 0.217723 0.248116 0.241926 0.225558 0.207212 0.347780 0.343542 0.264343 0.382685 0.250043 0.241992 0.250481 0.00000 -2.29551131e+00 -1.46035809e+00 -5.92223427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8346 -3.7119 -1.5053 7.0772 -148.6291 -128.7161 -159.8270 -14.3057 -4.1812 2.8169 -2.9051 17.0080 -14.1029 -14.3057 -4.1812 2.8169 -86.4777 -52.9604 -3.6571 -26.7610 -89.3044 -13.0461 16.5928 3.1477 -2.2316 -6.0567 -6838.6952 -4965.0135 -681.5622 -138.8439 -68.7480 -81.4939 -59.1716 15.2212 -51.7465 -1682.2261 -1250.0405 -1083.8152 -5.3615 -19.8429 -20.6536 0 -1226.3404356 5.784E-9 2.11E-5 -2.1598426,12.644997,-10.4851543,-10.6359195,-3.108641,2.0942833 C01 [X(C20H24O6)] -2.2955113 -1.4603581 -0.5922234 @ 0.000005540 0.000081294 0.000023003 -0.000042720 -0.000007155 -0.000048071 0.000024217 -0.000014398 -0.000020415 -0.000002780 -0.000009657 0.000015970 -0.000058320 0.000026263 -0.000006341 0.000025629 0.000026691 0.000020068 0.000049624 -0.000002864 0.000058905 -0.000002150 0.000001848 -0.000005744 -0.000043970 0.000009257 -0.000009980 0.000000117 0.000009007 -0.000005767 -0.000014933 -0.000025228 0.000019329 -0.000031106 -0.000134571 -0.000044770 0.000002397 -0.000005239 -0.000019850 0.000020142 0.000019445 -0.000007305 -0.000003711 -0.000025021 0.000013938 0.000000928 0.000050533 0.000009890 0.000021534 -0.000010612 0.000004372 0.000009819 -0.000022399 -0.000007673 0.000025816 0.000030070 0.000006149 -0.000009289 0.000001499 0.000014982 0.000002519 0.000017120 0.000016679 -0.000014241 0.000018535 0.000001049 -0.000032339 -0.000011670 -0.000035105 -0.000000645 0.000001259 -0.000015097 0.000012809 0.000011367 0.000017150 0.000004251 0.000006810 0.000008682 -0.000005322 0.000001668 -0.000012095 0.000000210 0.000001962 0.000004819 0.000004012 -0.000000070 -0.000001658 -0.000000202 -0.000003942 -0.000003997 0.000004631 -0.000005781 -0.000005014 -0.000003310 -0.000002591 -0.000006681 0.000003870 -0.000001432 -0.000006820 0.000004429 0.000001243 0.000000486 0.000002617 -0.000004413 0.000002217 -0.000010699 -0.000000684 0.000007881 -0.000006482 0.000000788 -0.000005586 -0.000012690 -0.000007041 -0.000008176 -0.000003909 -0.000005470 -0.000001021 -0.000008782 -0.000005220 0.000000307 -0.000002013 -0.000003881 -0.000002344 -0.000003783 -0.000007183 -0.000000325 -0.000003575 -0.000004301 -0.000000993 0.000026070 0.000000601 0.000011145 0.000005282 -0.000001863 0.000008344 0.000001726 0.000008447 0.000002058 0.000037434 -0.000028563 0.000009079 0.000006130 0.000004333 -0.000001432 0.000008444 0.000010522 0.000005242 0.000006777 0.000010687 0.000000514 336.21039999999977 AuxInfo=1/0/N:26,21,22,17,18,20,19,25,8,24,13,10,23,7,15,16,11,14,12,9,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:50OOOOOO1CCCC3C3CC3C3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s8;s1s10;s1;s11;s4s10;s14;s5s13s15;s9;s9;s12;s13s19;s12;s12;s6s15;s4;s23s24;s24;s7;s8;s8;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s2;s3;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000184044 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:26,21,22,17,18,20,19,25,8,24,13,10,23,7,15,16,11,14,12,9,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:50OOOOOO1CCCC3C3CC3C3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s8;s1s10;s1;s11;s4s10;s14;s5s13s15;s9;s9;s12;s13s19;s12;s12;s6s15;s4;s23s24;s24;s7;s8;s8;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s2;s3;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16924.inp" -scrdir="/scratch/" chk=000184044-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184044 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 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 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000279 0.000075 0.098674 0.024477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.040323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2465.5866751830 308 720 308 96 96 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 50 50 50 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 0 336.21039999999977 AuxInfo=1/0/N:26,21,22,17,18,20,19,25,8,24,13,10,23,7,15,16,11,14,12,9,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:50OOOOOO1CCCC3C3CC3C3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s8;s1s10;s1;s11;s4s10;s14;s5s13s15;s9;s9;s12;s13s19;s12;s12;s6s15;s4;s23s24;s24;s7;s8;s8;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s2;s3;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297391 0.000000 5.478793 2.718021 0.000000 4.793069 3.279730 4.386773 0.000000 4.866027 6.378634 8.438074 4.882418 0.000000 6.453531 6.490786 8.406994 4.174460 2.544455 0.000000 3.340975 1.469678 2.388460 3.676900 6.515573 7.012405 0.000000 2.817813 2.487192 2.979185 2.874252 5.779225 6.255240 1.554054 0.000000 4.486708 2.467805 1.497756 4.781022 8.052822 8.458185 1.561262 2.602872 0.000000 2.387615 2.957573 4.324510 2.405731 4.265956 4.901048 2.542033 1.513454 3.942852 0.000000 1.396450 3.878914 5.429507 3.681758 3.705661 5.076909 3.317184 2.558227 4.728456 1.420886 0.000000 1.523265 5.403573 6.770751 6.143870 5.151489 7.156097 4.538287 4.291883 5.612289 3.773662 2.518095 0.000000 2.450265 4.903345 6.734465 4.238308 2.417237 4.275449 4.611353 3.893043 6.088686 2.512194 1.428164 2.900613 0.000000 3.652340 3.346347 4.898990 1.415161 3.715908 3.698052 3.482904 2.568336 4.862476 1.407474 2.393404 4.897105 2.823176 0.000000 4.208627 4.463777 6.291330 2.450751 2.432464 2.406891 4.723478 3.893003 6.186060 2.496243 2.813078 5.153531 2.468797 1.423669 0.000000 3.724575 5.135231 7.091233 3.751584 1.375754 2.862057 5.180305 4.403519 6.703488 2.890293 2.441674 4.305393 1.414504 2.456496 1.434927 0.000000 4.453971 3.854833 2.483625 5.642339 8.624651 9.268923 2.590747 3.035059 1.541203 4.457986 5.033924 5.514581 6.458247 5.585150 6.903080 7.266567 0.000000 5.381659 2.945375 2.483752 5.898918 8.905586 9.358193 2.545513 3.948792 1.542977 5.085708 5.706577 6.235317 6.976640 5.954984 7.174244 7.617501 2.545881 0.000000 2.503569 6.304348 7.910668 6.459623 4.242864 6.550135 5.644148 5.188598 6.883888 4.275315 2.855650 1.520788 2.451801 5.081370 4.920334 3.750135 6.879246 7.567845 0.000000 2.842819 6.087967 7.886876 5.694082 2.889207 5.239424 5.659631 5.040978 7.060574 3.819461 2.489097 2.515787 1.460497 4.279718 3.823964 2.520204 7.253158 7.845952 1.362086 0.000000 2.461191 5.069310 6.728271 6.508124 5.673381 7.568997 4.418977 4.688204 5.452921 4.284957 3.231062 1.546911 3.612571 5.346613 5.626255 4.863923 5.605147 5.701028 2.526927 3.358899 0.000000 2.407568 6.365057 7.225634 7.185563 6.478562 8.488548 5.246236 4.960629 5.992861 4.784114 3.691001 1.536843 4.228122 6.034211 6.430778 5.637652 5.497630 6.627879 2.542128 3.730161 2.557354 0.000000 5.666059 5.343732 7.130907 2.869877 2.859387 1.304626 5.855216 5.074968 7.251079 3.820501 4.270723 6.580102 3.803217 2.508550 1.457715 2.510920 8.080097 8.204423 6.232018 5.029959 6.992430 7.873242 0.000000 6.053991 4.333630 5.455199 1.397522 5.094511 3.663050 4.976783 4.270119 6.025848 3.695126 4.830688 7.327994 5.089529 2.437489 2.815303 4.249876 6.963834 7.048588 7.463173 6.527738 7.665115 8.445605 2.466146 0.000000 6.425367 5.233011 6.705078 2.425683 4.309995 2.421602 5.903608 5.170964 7.119502 4.242308 5.076600 7.529536 4.941886 2.837556 2.473848 3.803179 8.044508 8.088101 7.392623 6.282420 7.888444 8.757071 1.454981 1.375928 0.000000 7.174516 4.806770 5.358535 2.392740 6.590951 4.990227 5.531189 4.966013 6.263354 4.788621 6.069475 8.531942 6.498691 3.729465 4.305527 5.737282 7.243050 7.240383 8.810740 7.950675 8.816027 9.559856 3.891929 1.500284 2.571632 0.000000 2.808793 2.053233 3.358739 4.390305 6.349149 7.202669 1.103843 2.187461 2.185317 2.773313 3.058267 3.739707 4.293030 3.874935 4.913406 5.075362 2.928845 2.718215 4.939209 5.130142 3.405400 4.485128 6.159714 5.682435 6.436166 6.406623 0.000000 2.503337 3.428055 3.429066 3.810538 6.210257 6.961234 2.177284 1.103731 2.833745 2.138169 2.717336 3.951614 4.109806 3.370336 4.578248 4.861154 2.667503 4.222310 4.962575 5.033561 4.570041 4.302036 5.843158 5.194651 6.046158 5.887558 2.522489 0.000000 3.853928 2.760154 2.602931 2.473141 6.266351 6.335030 2.171543 1.103517 2.813703 2.164551 3.441512 5.355139 4.655534 2.710453 4.122319 4.915330 3.295044 4.254187 6.170819 5.902239 5.787262 5.973081 5.076882 3.785627 4.880391 4.218907 3.085640 1.790490 0.000000 4.427124 4.196854 2.637146 5.296526 8.429996 8.985502 2.919728 2.784287 2.190598 4.231480 4.906083 5.641128 6.323722 5.301594 6.640923 7.067299 1.102312 3.497174 6.891946 7.170968 6.008461 5.583403 7.782196 6.603435 7.703975 6.857065 3.438788 2.247054 2.829419 0.000000 5.504590 4.653554 2.859940 6.578997 9.725136 10.318512 3.542810 4.099955 2.189549 5.547521 6.135007 6.473659 7.557318 6.631101 7.970925 8.366303 1.106297 2.703215 7.883811 8.321603 6.481057 6.324815 9.110272 7.852674 8.993837 7.986060 3.865697 3.743641 4.230534 1.788070 0.000000 3.869745 4.185425 3.441531 6.051719 8.395562 9.338050 2.799454 3.238300 2.195865 4.453621 4.711160 4.718150 6.099527 5.734046 6.937679 7.080473 1.106104 2.911243 6.156458 6.701653 4.794867 4.553035 8.226468 7.425245 8.382206 7.892270 2.717036 2.671837 3.803541 1.791876 1.787480 0.000000 6.344130 3.894128 2.736628 6.696247 9.964368 10.331364 3.513551 4.784854 2.196776 6.039961 6.719567 7.203152 8.025272 6.885684 8.156704 8.659457 2.829101 1.107817 8.577579 8.895032 6.699662 7.455785 9.144476 7.803237 8.922979 7.824684 3.780510 4.970433 4.932685 3.764914 2.537556 3.351695 0.000000 5.712069 2.515211 2.755680 5.672162 8.693658 8.976513 2.705179 4.203355 2.184452 5.137926 5.820697 6.553102 6.973008 5.803555 6.942650 7.460858 3.501967 1.102581 7.772584 7.916740 5.884074 7.162237 7.852713 6.690853 7.682229 6.852845 2.907578 4.719597 4.463812 4.343759 3.751871 3.873644 1.803202 0.000000 5.104905 3.463852 3.450598 6.476986 8.913261 9.647843 2.880282 4.282859 2.193151 5.289038 5.638529 5.719842 6.868385 6.303009 7.426940 7.666753 2.775700 1.105466 7.115042 7.556046 5.042339 6.020145 8.563691 7.686960 8.622255 8.043039 2.613022 4.397402 4.819428 3.833399 2.954428 2.708447 1.783660 1.789022 0.000000 3.472132 7.340516 8.909917 7.543333 4.937892 7.371291 6.647945 6.230064 7.820277 5.363385 3.945545 2.239693 3.461193 6.158214 5.918219 4.664519 7.717495 8.437169 1.095891 2.150657 3.069075 2.764381 7.172790 8.521868 8.390591 9.885875 5.882603 5.923075 7.219599 7.751200 8.675814 6.910290 9.424053 8.677064 7.894327 0.000000 3.924344 6.988504 8.867708 6.299974 2.556296 5.076068 6.667791 6.000648 8.102299 4.683342 3.454988 3.524492 2.192116 4.903152 4.158795 2.738002 8.324377 8.888282 2.150962 1.093788 4.290143 4.628167 5.139722 6.958177 6.505916 8.430054 6.171603 6.033237 6.791500 8.205683 9.399171 7.789578 9.947497 8.907408 8.611948 2.516266 0.000000 3.437468 6.092129 7.769384 7.555898 6.212882 8.278217 5.485936 5.789751 6.449236 5.347882 4.210980 2.188996 4.359634 6.355136 6.500013 5.593133 6.541967 6.565095 2.783278 3.780594 1.105187 2.860163 7.824780 8.670158 8.806146 9.856941 4.441785 5.627893 6.889946 6.986606 7.351212 5.658511 7.526279 6.741359 5.801233 2.932798 4.541668 0.000000 2.692675 4.697505 6.091311 6.590431 6.513422 8.204313 3.921741 4.451036 4.713537 4.409398 3.628271 2.192901 4.341163 5.589873 6.112602 5.562105 4.812066 4.815975 3.487512 4.313768 1.105259 2.768027 7.491038 7.826278 8.225960 8.839240 2.844949 4.283735 5.535729 5.358673 5.596475 3.959323 5.759874 5.097720 4.061467 4.038238 5.305320 1.795287 0.000000 2.716628 4.570757 6.600221 5.963948 5.019680 6.787248 4.229344 4.563998 5.448709 3.956227 2.996053 2.192657 3.197408 4.806946 4.966791 4.248392 5.886811 5.662868 2.774385 3.172077 1.103663 3.511831 6.248457 7.015047 7.153218 8.197443 3.276356 4.703572 5.617179 6.291040 6.807928 5.233930 6.727147 5.643115 5.125766 3.466220 4.037978 1.787281 1.798717 0.000000 2.669379 6.832893 7.498589 7.206491 6.466741 8.448561 5.661073 5.082653 6.395857 4.872439 3.822084 2.184158 4.302247 6.069010 6.438201 5.655082 5.772031 7.226481 2.775706 3.800590 3.515340 1.102703 7.850674 8.439250 8.732584 9.552847 5.066340 4.310433 5.993467 5.648941 6.613012 4.910604 8.018284 7.805577 6.728986 2.956580 4.608402 3.863140 3.782549 4.351942 0.000000 2.605650 6.028874 6.590293 7.203886 7.190342 9.013456 4.790301 4.683934 5.289264 4.843974 3.999579 2.181157 4.829474 6.197834 6.811699 6.209369 4.651162 5.855433 3.493845 4.588479 2.793041 1.103780 8.269300 8.535415 9.007958 9.522711 4.039578 3.944325 5.674081 4.835247 5.386089 3.635649 6.597855 6.501216 5.207726 3.823455 5.564756 3.217629 2.547040 3.781061 1.792899 0.000000 3.393846 7.239511 8.197678 8.182541 7.028844 9.199616 6.180738 6.012759 6.900059 5.779143 4.600968 2.178007 4.932530 6.983651 7.263950 6.339423 6.406147 7.380588 2.829040 4.166053 2.820210 1.104850 8.684812 9.413308 9.650066 10.567537 5.326858 5.387515 7.045971 6.574778 7.162180 5.399570 8.193371 7.896853 6.660634 2.634891 4.922122 2.677803 3.116420 3.844708 1.793759 1.792484 0.000000 5.007133 0.995091 2.198384 3.077678 6.896111 6.689099 1.980874 2.720498 2.530832 3.377574 4.521378 6.231143 5.558693 3.554484 4.764723 5.648000 3.951382 3.131698 7.115345 6.830435 6.009828 7.123946 5.472551 4.018876 5.098114 4.199150 2.853226 3.694474 2.581820 4.167451 4.646944 4.518411 3.879157 2.694729 3.901639 8.172598 7.704907 7.051095 5.617171 5.539044 7.502169 6.748073 8.050314 0.000000 6.344817 3.529761 0.989520 5.296421 9.422316 9.346634 3.258267 3.935364 2.045710 5.308512 6.383145 7.584336 7.703512 5.877465 7.267129 8.077700 2.779426 2.570699 8.788285 8.826506 7.477246 7.940380 8.066349 6.283540 7.567279 6.022629 4.125712 4.275300 3.539057 3.031294 2.760715 3.810185 2.401734 2.905527 3.601442 9.761998 9.822223 8.482365 6.751140 7.393842 8.232703 7.217693 8.881496 2.975145 0.000000 7.506966 6.150834 7.562112 3.410662 4.980248 2.686345 6.915399 6.223899 8.079697 5.333396 6.148458 8.580654 5.925220 3.929209 3.466811 4.697390 9.044539 9.006397 8.374380 7.210933 8.916611 9.824877 2.199081 2.142919 1.091721 2.832660 7.472106 7.106678 5.863795 8.693140 9.962879 9.426585 9.805815 8.540283 9.583923 9.343989 7.333534 9.808235 9.272824 8.142409 9.786798 10.094589 10.703020 5.943826 8.375064 0.000000 5.660983 6.601634 8.652100 4.750392 1.047391 1.580437 6.909070 6.157427 8.433374 4.666656 4.391385 6.093646 3.260951 3.814703 2.397956 1.950394 9.108124 9.301913 5.266783 3.916747 6.563220 7.430635 2.244416 4.671885 3.673761 6.128348 6.874577 6.703912 6.489758 8.876783 10.197870 8.989995 10.338595 9.010319 9.414831 5.983999 3.589971 7.149263 7.342919 5.838804 7.400822 8.088235 8.028226 7.005908 9.627778 4.180562 0.000000 7.260515 4.262141 4.785801 2.683333 7.085163 5.629366 5.161015 4.901208 5.761911 4.922977 6.245793 8.604033 6.800529 4.028493 4.760611 6.155996 6.889289 6.571256 9.023599 8.258820 8.715444 9.637787 4.501104 2.153819 3.278070 1.105312 6.065134 5.891910 4.172532 6.640119 7.555463 7.593761 7.102050 6.088878 7.430845 10.113846 8.821111 9.758870 8.632525 8.075869 9.740437 9.505873 10.632091 3.547663 5.369270 3.582266 6.688979 0.000000 8.129316 5.786052 6.406776 3.342286 6.991233 5.055033 6.592008 6.035523 7.339339 5.744676 6.955720 9.443907 7.231258 4.569932 4.887633 6.313556 8.340763 8.262762 9.612816 8.660381 9.723880 10.521238 4.158103 2.149663 2.710430 1.100761 7.436175 6.953654 5.308685 7.949804 9.070524 8.990685 8.833282 7.813059 9.072414 10.670187 9.036891 10.738342 9.804176 9.049075 10.496654 10.536701 11.511554 5.191956 7.025967 2.521276 6.383655 1.793620 0.000000 7.233419 5.122973 5.150327 2.659516 7.088184 5.645895 5.602457 4.871802 6.164747 4.901419 6.234078 8.669814 6.793113 4.016085 4.762496 6.155951 6.964498 7.281498 9.017419 8.229085 9.084991 9.554256 4.514073 2.154504 3.296415 1.104999 6.557808 5.662196 3.965417 6.442954 7.657555 7.679527 7.778969 7.041346 8.120729 10.087744 8.754370 10.155913 9.054081 8.581999 9.455347 9.464896 10.604980 4.442045 5.765835 3.612284 6.697119 1.779583 1.795003 0.000000 C20H24O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,21,22,17,18,20,19,25,8,24,13,10,23,7,15,16,11,14,12,9,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:50OOOOOO1CCCC3C3CC3C3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s8;s1s10;s1;s11;s4s10;s14;s5s13s15;s9;s9;s12;s13s19;s12;s12;s6s15;s4;s23s24;s24;s7;s8;s8;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s2;s3;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2219101 0.1888119 0.1100903 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= 20910 NPrTT= 106648 LenC2= 17979 LenP2D= 55268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.14D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 301 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1225.79593620658 -1225.97324712663 -0.177310920049 -1226.03594537384 -0.062698247211 -1222.73640636912 3.299539004718 -1225.98279809397 -3.246391724849 -1226.27170755863 -0.288909464656 -1226.32991828832 -0.058210729690 -1226.33787358067 -0.007955292353 -1226.33988983403 -0.002016253356 -1226.34003532862 -0.000145494589 -1226.34004087476 -0.000005546144 -1226.34004401959 -0.000003144826 -1226.34028507356 -0.000241053976 -1226.34029627122 -0.000011197660 -1226.34029443760 0.000001833620 -1226.34029639101 -0.000001953410 -1226.34029647076 -0.000000079751 -1226.34029647199 -0.000000001229 -1226.34029647229 -0.000000000299 -1226.34029647234 -0.000000000046 -1226.34029647229 0.000000000050 -1226.34029647 21 1.220500617216e+03 -7.795705093555e+03 2.883277504684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 8.39D+02 1.32D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 4.42D+02 3.55D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.82D+00 8.10D-02. 150 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 5.66D-04 1.53D-03. 95 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 6.76D-08 2.36D-05. 12 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.30D-11 3.34D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.17D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 709 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.794 -36.778 312.126 13.546 7.650 145.738 639.378 -55.491 581.208 64.090 29.863 246.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9994.900S 2017-10-14T17:54:11.000+02:00 -18.83872 -18.79477 -18.76898 -18.76749 -18.74757 -18.74439 -10.00061 -9.98730 -9.98466 -9.98050 -9.97460 -9.97375 -9.96737 -9.94724 -9.92125 -9.91752 -9.91750 -9.91568 -9.91347 -9.90767 -9.90550 -9.89546 -9.89517 -9.89393 -9.89386 -9.89164 -1.02306 -0.97032 -0.96333 -0.94049 -0.92625 -0.90939 -0.79375 -0.75653 -0.75152 -0.73034 -0.72658 -0.70466 -0.67882 -0.65076 -0.64843 -0.63260 -0.62932 -0.60639 -0.58362 -0.57581 -0.54764 -0.53998 -0.52929 -0.52467 -0.49310 -0.47997 -0.46023 -0.44373 -0.44192 -0.43944 -0.43368 -0.42763 -0.41864 -0.40949 -0.40547 -0.40108 -0.38714 -0.38449 -0.37919 -0.37793 -0.37675 -0.37359 -0.36972 -0.36216 -0.35833 -0.35569 -0.35296 -0.35086 -0.35042 -0.34411 -0.34014 -0.32902 -0.32347 -0.32233 -0.32014 -0.31780 -0.31046 -0.30288 -0.29296 -0.28841 -0.27656 -0.26950 -0.26269 -0.25585 -0.23227 -0.22956 -0.21201 -0.20934 -0.19180 -0.18009 -0.08715 -0.06641 -0.02803 -0.00402 0.02491 0.03676 0.05429 0.05765 0.07251 0.07941 0.08598 0.09033 0.09469 0.10179 0.10584 0.11211 0.11387 0.11901 0.12149 0.12535 0.12654 0.13468 0.13556 0.13899 0.14231 0.14633 0.15113 0.15652 0.15813 0.15959 0.16063 0.16708 0.17356 0.17728 0.17824 0.18536 0.18812 0.19160 0.19441 0.19553 0.19771 0.20407 0.20896 0.21404 0.22025 0.23205 0.23349 0.23496 0.23582 0.24188 0.25081 0.26039 0.26204 0.26795 0.26907 0.27925 0.28078 0.28586 0.28955 0.29759 0.30146 0.30344 0.31040 0.31760 0.32111 0.32919 0.33479 0.34096 0.34556 0.34792 0.35442 0.36281 0.36736 0.37073 0.37278 0.37735 0.38437 0.38785 0.39114 0.39347 0.40578 0.40959 0.41139 0.41565 0.42327 0.42979 0.43020 0.43344 0.44319 0.44853 0.45911 0.46431 0.47595 0.48234 0.48886 0.49574 0.50212 0.50963 0.51707 0.52044 0.53116 0.54538 0.55215 0.56146 0.56745 0.58732 0.59015 0.61251 0.62340 0.63118 0.63614 0.64297 0.67682 0.67730 0.68037 0.70400 0.71723 0.73175 0.75287 0.75541 0.77947 0.79814 0.80204 0.81624 0.82988 0.83770 0.84210 0.85548 0.86513 0.88223 0.89196 0.90413 0.91429 0.91583 0.93259 0.93575 0.94934 0.96462 0.97177 0.98065 0.99321 1.00068 1.01446 1.02215 1.03011 1.03246 1.05114 1.05356 1.05480 1.05885 1.07390 1.07897 1.08797 1.09595 1.09883 1.11259 1.11539 1.12054 1.13168 1.13704 1.14567 1.15104 1.15756 1.18479 1.20139 1.21222 1.22932 1.24268 1.25317 1.25700 1.26658 1.27385 1.29091 1.30228 1.31177 1.33893 1.35480 1.39397 1.44249 1.56966 1.66725 1.69295 1.74341 1.78112 1.79023 1.84652 22.29953 22.44921 22.48148 22.48654 22.52093 22.54008 22.59791 22.60917 22.61652 22.62347 22.63167 22.63522 22.64066 22.65500 22.69360 22.71136 22.72071 22.75214 22.77310 22.83588 41.50601 41.51147 41.55015 41.55780 41.56578 41.59085 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H -0.284850 -0.445079 -0.498903 -0.251310 -0.400871 -0.345186 -0.100424 -0.625843 0.275212 0.308898 -0.009823 0.233601 0.297086 0.016395 -0.004362 -0.111782 -0.750119 -0.739468 -0.223189 -0.340832 -0.692617 -0.715790 0.218498 0.376710 -0.455387 -0.787491 0.244967 0.238715 0.263916 0.251283 0.207669 0.217538 0.199676 0.263666 0.216146 0.232212 0.280926 0.218993 0.217710 0.248082 0.241934 0.225546 0.207200 0.347771 0.343539 0.264374 0.382684 0.249990 0.241947 0.250444 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 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 -0.284850 -0.097308 -0.155365 -0.251310 -0.018187 -0.345186 0.144543 -0.123212 0.275212 0.308898 -0.009823 0.233601 0.297086 0.016395 -0.004362 -0.111782 -0.073630 -0.059979 0.009023 -0.059906 -0.007832 -0.041111 0.218498 0.376710 -0.191013 -0.045110 0.00000 -2.46943290e+00 -1.16278047e+00 -5.52255111e-01 3.11794470e+02 -3.67784299e+01 3.12125811e+02 1.35459622e+01 7.64982434e+00 1.45737644e+02 -6.7360 -5.6934 -0.0010 -0.0007 -0.0002 4.4712 26.5874 29.8127 34.3344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5066 29.7933 34.2710 46.3312 59.1591 83.6157 102.2145 111.5398 125.5754 138.2520 152.9202 179.2136 196.2394 196.6939 209.1342 220.3103 225.0699 235.1687 243.4553 254.6364 259.6769 264.2710 280.0507 286.8444 312.6248 330.5272 337.6012 346.0729 363.1041 371.3652 373.7054 382.2496 398.8166 412.8326 447.5102 471.1457 489.7982 503.0409 519.2431 526.7528 535.9957 558.1361 563.8817 572.7760 610.4065 617.0033 620.7580 650.7958 666.5867 688.4629 713.7708 742.0783 763.5107 802.3768 813.1778 834.5234 848.4669 852.9707 875.0439 903.2435 914.7827 917.9547 923.9376 934.6155 943.0663 970.6518 976.0786 981.1666 985.3989 995.1166 1018.4000 1020.1558 1050.3375 1058.1357 1079.3799 1087.1155 1101.6247 1118.5800 1154.3386 1162.6839 1168.9035 1175.6685 1203.0769 1216.6100 1221.3207 1241.3588 1260.6492 1285.0350 1297.0063 1305.7991 1322.8213 1336.6668 1342.7507 1372.6726 1376.9585 1377.4299 1380.4933 1392.3876 1394.8040 1400.8563 1403.9951 1413.4894 1432.8564 1449.5565 1451.5702 1452.2508 1453.2909 1457.5009 1457.9201 1461.8411 1463.4353 1469.1981 1478.4624 1481.3969 1487.8092 1549.5059 1585.8298 1612.2820 1643.1893 1668.8404 2608.7724 2973.1114 2980.0597 2982.3772 2993.3884 2994.1569 3017.2649 3048.9608 3061.0673 3068.6450 3073.5546 3081.1781 3084.8028 3093.1625 3094.2035 3099.1847 3102.8235 3105.0711 3120.2417 3133.7533 3169.5658 3189.2950 3505.8532 3577.9306 4.2769 3.7521 4.0633 4.8432 3.7081 4.5122 3.2155 3.0671 1.5166 4.1066 5.1166 3.1592 1.0955 3.4795 2.7639 1.1027 4.2704 1.1989 1.6659 1.7539 3.5958 1.6448 1.8423 2.9636 4.2573 2.9265 4.3636 2.5456 3.8420 4.0245 2.6952 4.5457 4.6406 3.4473 2.6519 1.6614 4.9010 4.9301 2.7928 4.8530 4.0727 5.0051 5.2113 3.5307 4.5281 6.5966 6.0961 5.6966 4.8504 5.1010 3.4217 2.6108 3.9225 4.2225 4.2889 3.2533 3.8147 1.5481 4.1413 2.2240 2.3399 1.6193 1.5763 2.9447 1.9221 2.9551 1.2230 1.1172 1.4782 1.3131 2.4397 1.8082 1.5281 3.2725 3.1417 1.4917 3.9519 2.0032 1.9253 3.0693 1.3880 1.7858 2.3358 3.3293 2.5388 2.2485 1.4805 2.4667 2.0263 2.4601 1.6722 1.5659 2.4216 1.2674 1.2220 1.8755 1.3846 1.3712 1.2275 1.6082 3.6957 3.1614 4.4011 2.0972 1.1012 1.0464 1.1964 1.0734 1.0618 1.0815 1.1550 1.1233 1.0560 1.0593 1.0660 5.0135 7.3712 5.5240 6.5759 4.9138 1.0755 1.0381 1.0371 1.0348 1.0377 1.0354 1.0590 1.0873 1.0976 1.0981 1.0974 1.0998 1.1014 1.1006 1.0995 1.0985 1.0986 1.1007 1.0991 1.0874 1.0981 1.0933 1.0643 1.0663 0.0018 0.0020 0.0028 0.0061 0.0076 0.0186 0.0198 0.0225 0.0141 0.0462 0.0705 0.0598 0.0249 0.0793 0.0712 0.0315 0.1275 0.0391 0.0582 0.0670 0.1429 0.0677 0.0851 0.1437 0.2452 0.1884 0.2930 0.1796 0.2984 0.3270 0.2218 0.3913 0.4349 0.3462 0.3129 0.2173 0.6927 0.7350 0.4436 0.7934 0.6894 0.9186 0.9763 0.6825 0.9940 1.4796 1.3840 1.4215 1.2698 1.4245 1.0271 0.8471 1.3472 1.6017 1.6710 1.3349 1.6180 0.6636 1.8683 1.0690 1.1537 0.8039 0.7928 1.5155 1.0072 1.6404 0.6865 0.6337 0.8457 0.7661 1.4908 1.1088 0.9933 2.1588 2.1565 1.0387 2.8257 1.4767 1.5115 2.4446 1.1174 1.4543 1.9919 2.9034 2.2312 2.0414 1.3863 2.3999 2.0083 2.4714 1.7240 1.6484 2.5724 1.4070 1.3651 2.0966 1.5546 1.5663 1.4070 1.8594 4.2922 3.7214 5.3237 2.5963 1.3671 1.3003 1.4887 1.3435 1.3297 1.3617 1.4574 1.4285 1.3600 1.3697 1.3903 7.0921 10.9221 8.4603 10.4612 8.0630 4.3126 5.4062 5.4268 5.4229 5.4785 5.4691 5.6803 5.9554 6.0598 6.0922 6.1080 6.1516 6.1754 6.2043 6.2023 6.2164 6.2316 6.2526 6.3048 6.2918 6.4995 6.5519 7.7071 8.0428 0.0898 0.6169 0.6170 0.3799 3.6800 2.6017 0.6255 0.1956 0.0146 1.7821 0.2326 2.7874 0.1568 1.3017 5.2538 7.0575 0.6070 2.0788 8.1894 33.4331 1.2241 52.1381 12.3648 14.1333 10.6977 7.6595 21.0187 5.9039 0.8117 6.1828 0.5841 2.5529 0.7239 1.8399 5.2350 120.4849 5.8153 31.3609 72.0714 28.8882 3.1751 9.7708 1.6461 22.9618 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