Gaussian 09 GINC-KIMIK2124 CBGUSER 000091567 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.19909999999976 0 1 AuxInfo=1/0/N:21,22,26,18,14,25,13,16,19,10,17,11,15,9,12,20,24,23,8,3,5,7,6,1,4,2/CRV:1.3,2.3,8.3,9.3,16.3,17.3,21.1,22.1/rA:48OOOOO1OO1CCCCCCCCC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s3s8;s2s9;s1s8;s10s11;s12;s10;s4s15;s16s17;s15;s2s5s19;s16;s19;s6;s4s7s23;s6s23;s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s18;s18;s3;s21;s21;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13557.inp" -scrdir="/scratch/" chk=000091567.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 23 25 25 26 26 26 8 13 12 20 11 39 17 24 20 23 25 24 9 11 13 10 12 27 14 16 28 14 29 15 30 31 32 33 34 17 19 35 18 21 18 36 37 38 20 22 40 41 42 43 24 25 26 44 45 46 47 48 1.4448 1.4265 1.4499 1.362 1.4217 0.9723 1.4269 1.3596 1.2171 1.4275 1.4334 1.2227 1.5344 1.4977 1.5171 1.5613 1.544 1.0981 1.5446 1.513 1.0993 1.5233 1.095 1.5333 1.0973 1.0838 1.0788 1.0973 1.095 1.5327 1.4961 1.102 1.5114 1.3453 1.5343 1.0997 1.0955 1.0981 1.4747 1.3354 1.0836 1.0856 1.0841 1.0851 1.4854 1.4938 1.4799 1.0829 1.0829 1.0952 1.0951 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 12 11 17 1 1 9 9 11 8 8 8 10 10 12 9 9 9 14 14 16 3 3 3 8 8 14 2 2 2 9 9 15 1 1 8 8 31 10 10 10 11 11 33 12 12 12 17 17 19 10 10 18 4 4 4 15 15 18 16 16 16 17 17 37 15 15 20 2 2 5 16 16 40 19 19 42 6 6 24 24 25 4 4 7 6 6 23 23 44 23 23 23 46 46 47 2 3 4 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 22 22 22 23 23 23 23 23 24 24 24 25 25 25 25 25 26 26 26 26 26 26 20 39 24 9 11 11 13 13 10 12 27 12 27 27 14 16 28 16 28 28 8 14 29 14 29 29 9 15 30 15 30 30 31 32 31 32 32 11 33 34 33 34 34 17 19 35 19 35 35 18 21 21 15 18 36 18 36 36 17 37 38 37 38 38 20 22 22 5 19 19 40 41 41 42 43 43 24 26 25 26 26 7 23 23 44 45 44 45 45 46 47 48 47 48 48 111.4887 107.434 115.2656 111.8734 112.2697 110.5188 127.4021 121.1649 102.9399 112.8719 108.3104 111.2577 110.8149 110.4069 104.1032 114.5317 108.583 115.6255 106.2895 107.2734 109.0275 110.7038 108.7204 102.7684 113.6082 111.9013 108.626 102.8477 106.8759 118.5526 109.5461 109.6402 117.545 117.0866 118.0435 121.4212 113.4092 103.6592 110.5741 111.6045 109.6064 112.0998 109.2002 119.8951 100.6428 105.7171 117.4868 106.2946 105.5149 118.1042 123.2719 118.6069 109.4359 111.0568 106.1629 116.3249 106.146 107.0877 116.5858 110.4513 106.775 110.6211 108.5285 102.888 107.8747 131.071 121.0533 126.0498 106.4343 127.4911 122.5857 121.2187 116.1937 121.3582 121.725 116.9167 113.0341 114.0695 119.3432 117.3263 119.5971 127.0906 111.3294 121.58 117.347 117.5034 119.2182 119.073 114.1847 110.4143 110.7355 112.2517 107.9881 107.6917 107.5944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 20 20 20 12 12 39 39 39 24 24 24 17 17 1 1 1 11 11 11 13 13 13 1 1 1 9 9 9 13 13 13 9 9 11 11 8 8 8 12 12 12 27 27 27 8 8 8 10 10 10 27 27 27 9 9 9 16 16 16 28 28 28 9 9 14 14 28 28 3 3 3 8 8 8 29 29 29 2 2 2 9 9 9 30 30 30 12 12 12 19 19 19 35 35 35 12 12 17 17 35 35 10 10 10 21 21 21 10 10 18 18 4 4 4 15 15 15 36 36 36 15 15 22 22 15 15 20 20 6 6 25 25 26 26 24 24 26 26 6 6 6 24 24 24 25 25 25 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 12 12 12 20 20 11 11 11 17 17 17 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 9 15 30 5 19 8 14 29 15 18 36 7 23 10 12 27 10 12 27 10 12 27 3 14 29 3 14 29 3 14 29 31 32 31 32 14 16 28 14 16 28 14 16 28 2 15 30 2 15 30 2 15 30 11 33 34 11 33 34 11 33 34 18 21 18 21 18 21 10 33 34 10 33 34 10 33 34 17 19 35 17 19 35 17 19 35 4 18 36 4 18 36 4 18 36 20 22 20 22 20 22 17 37 38 17 37 38 40 41 40 41 16 37 38 16 37 38 16 37 38 2 5 2 5 42 43 42 43 4 7 4 7 4 7 44 45 44 45 46 47 48 46 47 48 46 47 48 -97.5234 28.9326 144.365 168.9109 -12.7932 -174.2493 -61.8993 61.4069 -174.9683 55.2579 -60.8078 -0.0135 179.9761 -125.6383 114.3169 -8.2455 0.2549 -119.7899 117.6477 169.2882 49.2434 -73.3189 -140.8348 101.6746 -19.4196 93.495 -23.9957 -145.0898 -76.3325 166.1768 45.0827 -159.2154 -10.6846 8.7666 157.2974 23.3769 150.5942 -89.5518 144.5282 -88.2545 31.5995 -92.2308 34.9865 154.8405 -62.9796 -179.758 53.4268 -178.1233 65.0983 -61.7169 58.4026 -58.3758 174.809 -38.7609 78.6306 -159.6025 -165.2959 -47.9045 73.8625 75.8051 -166.8034 -45.0365 42.9962 -138.5245 164.0594 -17.4612 -77.5853 100.8941 -78.0915 163.8436 42.4152 38.2049 -79.8599 158.7116 160.4594 42.3946 -79.0339 -162.1581 -31.6361 77.9744 -42.3529 88.1691 -162.2204 84.4175 -145.0605 -35.45 -68.1008 58.7457 177.7278 169.2664 -63.887 55.095 51.4765 178.323 -62.6949 25.4875 -154.1384 157.5113 -22.1146 -84.2809 96.0932 36.5717 163.9409 -84.8948 -141.9802 -14.611 96.5533 0.0499 -179.429 178.5221 -0.9568 45.9268 -81.3589 166.4648 -80.11 152.6043 40.428 161.4208 34.1351 -78.0412 -9.3014 168.9621 170.3694 -11.3671 -0.4871 179.6596 179.9285 0.0752 -125.8941 54.0961 -59.9911 119.9991 98.1715 -81.8383 5.2861 153.284 -152.3769 -4.379 160.7707 -79.6758 40.5967 -63.7351 55.8184 176.0909 94.3699 -146.0766 -25.8041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 17716 LenP2D= 55750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.32D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00388 0.00556 0.00623 0.00679 0.00790 0.00870 0.01082 0.01145 0.01194 0.01401 0.01587 0.01672 0.02027 0.02116 0.02418 0.02656 0.02791 0.02818 0.02828 0.02890 0.02944 0.03051 0.03176 0.03256 0.03805 0.03985 0.04012 0.04125 0.04305 0.04367 0.04423 0.04543 0.04598 0.04736 0.04857 0.05203 0.05221 0.05422 0.05618 0.05713 0.06058 0.06094 0.06155 0.06375 0.06787 0.06924 0.07076 0.07881 0.07969 0.08190 0.08938 0.09800 0.10558 0.11481 0.12329 0.13438 0.13847 0.14895 0.15382 0.15865 0.15906 0.15969 0.16001 0.16001 0.16004 0.16022 0.16024 0.16030 0.16126 0.16191 0.16449 0.17015 0.17846 0.18227 0.18952 0.19489 0.20544 0.22420 0.22573 0.22940 0.23161 0.24529 0.24873 0.24964 0.25508 0.26448 0.26618 0.26683 0.26893 0.27444 0.27870 0.28341 0.28786 0.28935 0.29410 0.30308 0.30832 0.31062 0.31160 0.31610 0.32524 0.32914 0.33493 0.33665 0.33735 0.33863 0.33951 0.33981 0.34006 0.34083 0.34151 0.34191 0.34234 0.34244 0.34267 0.34746 0.34969 0.35327 0.35364 0.35402 0.35514 0.35564 0.35637 0.35716 0.36016 0.36827 0.37173 0.38358 0.42485 0.44110 0.48488 0.52804 0.53480 0.56282 0.59244 0.92460 0.95961 RFO step: Lambda=-1.11519081D-07. 1 2 0.00128345 0.00000084 0.00000071 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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2.13226 2.11880 2.03204 2.14858 2.08311 2.05148 1.99009 2.02053 2.08049 2.00639 2.11341 2.15648 1.96088 2.16579 2.00083 2.00721 2.08709 2.05135 2.03869 1.92861 1.93381 1.91733 1.88021 1.90367 1.89943 -1.72946 0.44836 2.49923 2.97464 -0.19003 -3.13681 -1.20576 1.02898 -2.64077 1.38660 -0.64848 -0.02921 3.10475 -2.04691 2.14268 0.01712 0.19630 -1.89730 2.26032 2.98769 0.89409 -1.23147 -2.54630 1.69078 -0.43686 1.46832 -0.57778 -2.70542 -1.34456 2.89252 0.76488 -2.70031 -0.03077 0.04791 2.71746 0.26118 2.52267 -1.71003 2.39726 -1.62444 0.42605 -1.75969 0.50180 2.55229 -1.06600 -3.09397 0.94255 -3.09723 1.15800 -1.08867 1.04189 -0.98607 3.05045 -0.61727 1.41191 -2.75022 -2.85226 -0.82307 1.29798 1.34521 -2.90879 -0.78773 0.73632 -2.42640 2.89028 -0.27244 -1.30714 1.81332 -1.24618 2.98362 0.88538 0.72827 -1.32512 2.85982 2.82953 0.77614 -1.32210 -2.75439 -0.51422 1.44163 -0.66546 1.57470 -2.75263 1.56074 -2.48228 -0.52643 -1.24738 0.92892 3.06066 2.88771 -1.21917 0.91256 0.84006 3.01636 -1.13509 0.42149 -2.76331 2.73434 -0.45045 -1.51587 1.58252 0.67929 2.81948 -1.42940 -2.44185 -0.30166 1.73264 0.06359 -3.09181 -3.09986 0.02793 0.74848 -1.40079 2.88681 -1.38416 2.74976 0.75417 2.76773 0.61845 -1.37714 -0.16013 2.95610 3.01984 -0.14711 0.03515 -3.10188 3.12827 -0.00876 -0.80383 2.33008 0.36620 -2.78308 3.08668 -0.06259 0.02239 2.67068 -2.67165 -0.02336 2.78628 -1.41427 0.68502 -1.11755 0.96509 3.06439 1.59427 -2.60628 -0.50698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000013 0.006936 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.095391e-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 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 23 25 25 26 26 26 8 13 12 20 11 39 17 24 20 23 25 24 9 11 13 10 12 27 14 16 28 14 29 15 30 31 32 33 34 17 19 35 18 21 18 36 37 38 20 22 40 41 42 43 24 25 26 44 45 46 47 48 1.5135 1.5165 1.509 1.4164 1.482 0.9908 1.5019 1.3925 1.2426 1.5242 1.5001 1.2532 1.5437 1.5261 1.4892 1.5775 1.5426 1.1071 1.5504 1.5189 1.1102 1.5402 1.1067 1.5687 1.1013 1.0971 1.0927 1.1068 1.1054 1.5389 1.5238 1.1105 1.5267 1.3582 1.5474 1.1073 1.1035 1.1098 1.5013 1.3551 1.0948 1.0962 1.0954 1.0961 1.5149 1.506 1.5143 1.0955 1.0977 1.1045 1.1025 1.1024 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 12 11 17 1 1 9 9 11 8 8 8 10 10 12 9 9 9 14 14 16 3 3 3 8 8 14 2 2 2 9 9 15 1 1 8 8 31 10 10 10 11 11 33 12 12 12 17 17 19 10 10 18 4 4 4 15 15 18 16 16 16 17 17 37 15 15 20 2 2 5 16 16 40 19 19 42 6 6 24 24 25 4 4 7 6 6 23 23 44 23 23 23 46 46 47 2 3 4 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 22 22 22 23 23 23 23 23 24 24 24 25 25 25 25 25 26 26 26 26 26 26 20 39 24 9 11 11 13 13 10 12 27 12 27 27 14 16 28 16 28 28 8 14 29 14 29 29 9 15 30 15 30 30 31 32 31 32 32 11 33 34 33 34 34 17 19 35 19 35 35 18 21 21 15 18 36 18 36 36 17 37 38 37 38 38 20 22 22 5 19 19 40 41 41 42 43 43 24 26 25 26 26 7 23 23 44 45 44 45 45 46 47 48 47 48 48 110.1021 108.6976 116.1763 115.92 113.313 108.2106 126.888 121.7278 103.9925 113.8497 107.7731 110.2114 111.3186 109.5935 105.0875 114.3865 106.1099 116.9175 106.8174 106.8187 106.1516 111.7654 110.8527 102.208 111.5587 113.7513 109.2916 102.862 105.4419 116.8383 109.5779 112.0017 114.4323 114.7395 118.5747 119.1573 116.7513 103.1362 110.7618 112.8452 108.8103 112.9615 108.235 120.8694 102.6387 105.6608 114.045 105.639 107.0836 116.6027 123.2099 120.1763 105.7451 110.7377 106.1977 118.2555 107.6093 107.6563 115.9755 109.2425 109.7635 108.2595 106.5842 106.5964 107.3565 130.8979 121.7007 122.2646 108.0085 129.7107 122.1692 121.3999 116.4265 123.1017 119.3576 117.5402 114.0307 115.7575 119.2065 114.9645 121.0852 123.56 112.3511 124.0873 114.6379 115.0125 119.5813 117.5423 116.7936 110.5033 110.8067 109.8584 107.7237 109.0684 108.8244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 20 20 20 12 12 39 39 39 24 24 24 17 17 1 1 1 11 11 11 13 13 13 1 1 1 9 9 9 13 13 13 9 9 11 11 8 8 8 12 12 12 27 27 27 8 8 8 10 10 10 27 27 27 9 9 9 16 16 16 28 28 28 9 9 14 14 28 28 3 3 3 8 8 8 29 29 29 2 2 2 9 9 9 30 30 30 12 12 12 19 19 19 35 35 35 12 12 17 17 35 35 10 10 10 21 21 21 10 10 18 18 4 4 4 15 15 15 36 36 36 15 15 22 22 15 15 20 20 6 6 25 25 26 26 24 24 26 26 6 6 6 24 24 24 25 25 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 12 12 12 20 20 11 11 11 17 17 17 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 15 30 5 19 8 14 29 15 18 36 7 23 10 12 27 10 12 27 10 12 27 3 14 29 3 14 29 3 14 29 31 32 31 32 14 16 28 14 16 28 14 16 28 2 15 30 2 15 30 2 15 30 11 33 34 11 33 34 11 33 34 18 21 18 21 18 21 10 33 34 10 33 34 10 33 34 17 19 35 17 19 35 17 19 35 4 18 36 4 18 36 4 18 36 20 22 20 22 20 22 17 37 38 17 37 38 40 41 40 41 16 37 38 16 37 38 16 37 38 2 5 2 5 42 43 42 43 4 7 4 7 4 7 44 45 44 45 46 47 48 46 47 48 46 47 -99.1039 25.6859 143.1854 170.4505 -10.8829 -179.7634 -69.1119 58.9253 -151.2524 79.4994 -37.0972 -1.663 177.8912 -117.3336 122.7024 0.9169 11.2099 -108.7542 129.4603 171.1078 51.1437 -70.6418 -145.8295 96.9358 -24.9727 84.1661 -33.0685 -154.9771 -76.978 165.7873 43.8788 -154.7055 -1.734 2.7226 155.6941 14.9875 144.557 -97.9521 137.3848 -93.0457 24.4452 -100.7938 28.7757 146.2665 -61.0699 -177.2646 54.0111 -177.4596 66.3457 -62.3786 59.7022 -56.4925 174.7832 -35.3691 80.8986 -157.5782 -163.4274 -47.1597 74.3635 77.0705 -166.6618 -45.1386 42.1583 -139.0566 165.5722 -15.6427 -74.9265 103.8587 -71.425 170.9268 50.706 41.7068 -75.9413 163.8378 162.1012 44.4531 -75.7678 -157.8191 -29.4643 82.5929 -38.1284 90.2264 -157.7164 89.4237 -142.2215 -30.1642 -71.4774 53.216 175.3463 165.4405 -69.8661 52.2642 48.1213 172.8147 -65.055 24.1552 -158.3074 156.6743 -25.7883 -86.8424 90.695 38.9452 161.5757 -81.8802 -139.879 -17.2485 99.2956 3.6382 -177.1439 -177.6183 1.5995 42.8912 -80.2554 165.4087 -79.31 157.5434 43.2074 158.5835 35.4369 -78.899 -9.1807 169.3535 173.007 -8.4588 2.0035 -177.7306 179.2406 -0.4934 -46.0021 133.5494 21.0228 -159.4257 176.9086 -3.5399 1.2881 153.0058 -153.0863 -1.3685 159.6379 -81.0352 39.2464 -64.0278 55.2992 175.5807 91.364 -149.309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.19909999999976 AuxInfo=1/0/N:21,22,26,18,14,25,13,16,19,10,17,11,15,9,12,20,24,23,8,3,5,7,6,1,4,2/CRV:1.3,2.3,8.3,9.3,16.3,17.3,21.1,22.1/rA:48OOOOO1OO1CCCCCCCCC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s3s8;s2s9;s1s8;s10s11;s12;s10;s4s15;s16s17;s15;s2s5s19;s16;s19;s6;s4s7s23;s6s23;s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s18;s18;s3;s21;s21;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489764 0.000000 3.560076 4.644355 0.000000 6.151902 4.451866 5.111248 0.000000 4.756993 2.299419 6.832473 5.994876 0.000000 9.316989 7.768583 7.396980 3.424117 9.290207 0.000000 7.680774 6.428266 6.782516 2.312701 7.616263 2.900202 0.000000 1.444825 2.983195 2.377492 4.951968 4.831434 8.010577 6.630583 0.000000 2.468567 2.432280 3.217440 3.701156 4.208283 6.953466 5.298949 1.534412 0.000000 3.515413 3.823848 2.985408 3.129006 5.634247 5.973362 4.365257 2.421744 1.561260 0.000000 2.443475 4.343264 1.421673 5.213251 6.300281 7.841296 6.686729 1.497661 2.491664 2.411918 0.000000 3.540664 1.449868 3.838996 3.150482 3.493199 6.486279 5.153518 2.565142 1.543993 2.563088 3.612021 0.000000 1.426547 2.979984 3.195166 6.105804 4.547880 9.225594 7.954860 1.517122 2.735694 3.904170 2.626085 3.252222 0.000000 3.236034 4.792165 2.423382 4.549276 6.622985 7.020198 5.585633 2.360462 2.449183 1.544585 1.523280 3.750034 3.807781 0.000000 4.860949 2.332751 5.129390 2.416718 3.579550 5.744134 4.230711 3.984497 2.645361 3.219138 4.916322 1.533286 4.736661 4.685130 0.000000 4.593584 4.626409 4.446133 2.917678 6.036747 5.538954 3.355233 3.759515 2.586206 1.513050 3.808582 3.376836 5.200163 2.587766 3.380879 0.000000 5.615302 3.768529 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2.195586 4.024014 5.327093 4.606134 3.588046 4.796922 4.338369 6.514887 4.269275 4.361241 3.996161 3.876565 4.456119 5.881252 6.540608 4.584334 6.810389 2.257655 2.810551 1.095460 3.576840 5.484417 2.539234 5.749429 3.764870 6.934858 6.898004 5.255586 3.924886 4.244488 4.594930 4.861674 5.429180 4.042602 4.804995 5.226209 6.720970 7.858765 0.000000 8.557346 7.569204 5.637694 3.892708 9.538535 2.201798 4.580497 7.125158 6.447138 5.304896 6.424125 6.184134 8.318734 5.805508 6.049855 5.480546 5.373266 5.912103 7.553117 8.314544 5.753734 8.360023 2.236508 3.545074 1.097717 2.814230 7.290557 4.327930 7.270597 5.582191 8.659435 8.738381 6.733493 5.209786 5.807568 5.871556 6.052124 6.970521 5.358858 5.875639 6.198254 8.117715 9.437110 1.867924 0.000000 9.763687 8.648135 7.809911 4.113373 10.120488 3.491278 2.926980 8.525002 7.404758 6.190186 8.116090 7.238531 9.871169 7.034198 6.494249 5.517725 5.216139 5.458131 7.725431 8.925448 5.450912 8.037108 2.164386 2.857653 3.157967 1.104507 7.863895 5.561594 9.039171 7.093184 10.490276 10.164491 7.644958 6.586553 6.430350 5.221098 4.989930 6.530792 7.731358 5.907808 5.288127 7.399855 9.114121 3.967199 3.245414 0.000000 10.293863 8.518235 8.361560 4.104362 9.790964 3.016897 2.774024 8.998802 7.773995 6.834330 8.809752 7.260128 10.210682 7.915195 6.280774 6.255454 5.160704 5.826789 7.416464 8.657717 6.511169 7.631942 2.166716 2.795572 3.494695 1.102532 8.228865 6.105446 9.823035 7.095429 10.870626 10.332245 8.612760 7.631419 5.963157 4.898135 5.415805 6.818712 8.414609 7.136603 6.379227 6.953551 8.679521 4.401858 3.801950 1.782400 0.000000 10.344545 8.906724 7.882038 4.567883 10.508544 2.695025 3.958995 8.967611 7.967947 6.862730 8.499039 7.559055 10.201988 7.668501 6.907837 6.540877 5.912277 6.510690 8.244366 9.315531 6.696933 8.704618 2.154663 3.491766 2.740309 1.102449 8.603816 6.006331 9.428948 7.176607 10.709334 10.470894 8.459800 7.173231 6.577920 5.957546 6.263227 7.587379 7.737137 7.074447 6.746468 8.173564 9.787355 3.811895 2.531697 1.797482 1.793145 0.000000 0.2821196 0.1593955 0.1285861 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= 291 292 292 292 292 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 17603 LenP2D= 55152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.48D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 296 296 296 296 296 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1261.55619444732 -1261.70115572341 -0.144961276094 -1261.77579858513 -0.074642861713 -1261.19748680801 0.578311777111 -1261.99310876120 -0.795621953188 -1262.03595853368 -0.042849772476 -1262.03930639964 -0.003347865957 -1262.03942598178 -0.000119582148 -1262.03945015199 -0.000024170210 -1262.03958302087 -0.000132868880 -1262.03958304782 -0.000000026947 -1262.03958377560 -0.000000727778 -1262.03958405422 -0.000000278617 -1262.03958415831 -0.000000104090 -1262.03958416205 -0.000000003748 -1262.03958416237 -0.000000000320 -1262.03958416240 -0.000000000026 -1262.03958416244 -0.000000000045 -1262.03958416 18 1.258367950024e+03 -8.083837816231e+03 2.996662264458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134290. IVT= 300150 IEndB= 300150 NGot= 4160749568 MDV= 3085801439 LenX= 3085801439 LenY= 3085708582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05712732e+00 -1.32537243e+00 -3.16195449e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037579832 -0.007847869 0.051806726 0.029511599 -0.020349133 -0.029666467 -0.007712703 0.007531788 -0.033275173 0.002874526 -0.011270154 -0.027153176 0.038872349 0.017513572 -0.002913944 -0.061425827 0.026473956 0.018893604 -0.007547329 0.018826314 0.035673622 0.003682899 0.012378931 -0.007484114 -0.015829072 0.001338899 -0.015667313 -0.000224903 -0.002088316 0.007345063 -0.001820489 -0.007022806 0.014008061 -0.013186800 -0.023161948 -0.001618524 -0.013813744 0.002810769 -0.029427315 -0.003632995 0.004321934 0.006066971 -0.012794787 -0.000052898 -0.000461433 -0.002890205 0.001522791 -0.005732707 0.025006099 0.020961057 0.024549591 0.014865906 0.004178243 0.012595896 -0.006174158 0.004759765 0.010119596 -0.024086511 0.006848536 0.011038347 -0.003503852 -0.006383532 0.004749459 -0.008536412 0.011025242 0.010502630 0.016293958 -0.012475044 -0.014799857 -0.016148130 -0.016227067 -0.019315569 0.025854439 -0.002520127 -0.023732701 0.006420182 -0.020685183 0.007311844 0.002915775 0.002557947 0.003447504 -0.001777721 0.002413735 -0.007689606 0.010962806 -0.001409796 0.005363661 0.001599148 -0.004808991 -0.002022717 0.002969405 -0.011169716 -0.002759704 -0.000822373 0.011602797 -0.000770128 0.001162596 -0.000529641 0.005662188 -0.004108394 -0.006100992 0.001838836 -0.003904217 0.000563549 -0.006325455 -0.001900495 0.007059394 0.003148832 -0.004757068 -0.002089887 -0.001885331 0.009408992 0.006218200 -0.002084317 -0.009865640 -0.013603402 -0.003547805 0.003161666 -0.007600912 0.001973672 -0.005456002 0.002737827 0.003983173 -0.006856832 0.002861779 0.004822989 0.006739165 0.002911026 -0.000192169 0.002526852 0.010033261 -0.001901078 -0.004518964 -0.007250127 -0.006456811 0.006266959 -0.004702551 -0.000233465 -0.001592573 -0.001220607 0.006221879 -0.003786958 0.001119388 -0.004007261 0.061425827 0.014027506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1262.08825023886 -1262.08827643706 -0.000026198195 -1262.08827304108 0.000003395976 -1262.08827717976 -0.000004138678 -1262.08827721723 -0.000000037470 -1262.08827727236 -0.000000055131 -1262.08827727484 -0.000000002480 -1262.08827727496 -0.000000000114 -1262.08827727490 0.000000000061 -1262.08827727 9 1.256316231617e+03 -7.998581607548e+03 2.955673989841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134290. IVT= 300150 IEndB= 300150 NGot= 4160749568 MDV= 3085801439 LenX= 3085801439 LenY= 3085708582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827834 -18.811509 -18.795613 -18.783797 -18.777665 -18.772982 -18.767837 -10.051196 -10.034831 -9.993736 -9.992493 -9.981844 -9.969410 -9.967169 -9.965288 -9.951553 -9.949103 -9.942626 -9.932411 -9.929869 -9.929495 -9.925362 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0.93561 0.12823 0.24169 0.19507 0.51072 0.21003 0.51159 0.22897 0.51478 0.23943 0.51503 0.18205 0.51472 0.26096 0.50980 0.22067 0.50882 0.25101 0.51376 0.25048 0.50568 0.21590 0.51260 0.23709 0.51049 0.23377 0.50755 0.24941 0.48824 0.16582 0.51567 0.25487 0.51282 0.25722 0.51238 0.25540 0.50614 0.22941 0.51139 0.25297 0.51265 0.26589 0.50527 0.26487 0.50618 0.24392 0.50792 0.26159 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.301277 -0.234454 -0.455062 -0.289709 -0.194115 -0.277000 -0.227398 0.450031 -0.258230 -0.187248 -0.251288 -0.206948 -0.478334 -0.606833 -0.200619 0.597914 -0.053751 -0.660563 0.298358 0.085412 -0.791956 -0.695195 0.214644 0.283041 -0.385295 -0.728191 0.279244 0.259437 0.245796 0.302918 0.224323 0.269532 0.240171 0.235753 0.278423 0.250313 0.255740 0.243038 0.345942 0.229460 0.229954 0.232221 0.264452 0.235644 0.221459 0.229857 0.249900 0.230485 0.00000 -1.85318882e+00 -1.82726045e+00 4.88280849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7103 -4.6444 1.2411 6.7304 -174.6847 -139.7617 -158.4282 -1.0040 -1.3409 11.5603 -17.0598 17.8632 -0.8034 -1.0040 -1.3409 11.5603 -145.6150 -55.8140 34.4894 -48.4719 -75.5391 -15.3908 12.1574 -0.4897 0.5633 18.5782 -6814.3603 -3133.1618 -1544.5217 26.1501 -23.2080 -168.3805 89.8605 -22.6918 -74.0723 -1860.8186 -1487.2151 -747.1144 85.6239 66.7075 48.8861 0 -1262.0882773 9.411E-9 2.901E-5 -12.683546,13.280826,-0.5972799,-0.7464139,-0.9969486,8.5947737 C01 [X(C19H22O7)] -1.8531888 -1.8272605 0.4882808 @ 0.000094703 -0.000008668 0.000091082 0.000004199 0.000011876 0.000007866 0.000011306 -0.000002827 0.000013009 -0.000046423 -0.000009387 -0.000005469 -0.000006931 -0.000009162 0.000005130 -0.000024157 0.000089142 0.000024540 0.000015845 -0.000004772 0.000013750 -0.000137386 -0.000066866 -0.000131243 0.000054715 0.000022668 0.000021220 -0.000017888 -0.000018086 0.000004778 -0.000010439 0.000032373 0.000002839 -0.000014847 0.000014924 -0.000001213 -0.000018820 0.000016105 0.000039933 0.000017521 0.000012421 -0.000004464 0.000008582 -0.000016348 -0.000008239 -0.000007584 -0.000015980 -0.000008540 0.000030140 0.000012331 0.000061276 -0.000004416 0.000014141 -0.000000949 0.000006970 -0.000020196 -0.000000208 -0.000010810 -0.000004549 -0.000022689 0.000003816 0.000003982 -0.000004895 -0.000001776 0.000007432 -0.000002290 -0.000052754 0.000004009 -0.000069933 0.000031628 0.000006913 -0.000042874 0.000058928 -0.000126167 0.000037482 0.000003819 -0.000006887 0.000029829 -0.000001713 -0.000000090 -0.000013379 -0.000005058 0.000007115 0.000002128 0.000000209 0.000002421 -0.000002808 0.000002926 -0.000002305 -0.000001099 0.000005558 0.000008370 -0.000009764 -0.000001010 0.000007981 -0.000017496 0.000002117 -0.000000385 0.000001692 0.000002400 0.000001739 0.000005711 -0.000004936 -0.000003493 -0.000005331 -0.000006680 -0.000002425 -0.000005771 -0.000004675 0.000002626 -0.000011616 0.000004685 0.000008471 -0.000005845 -0.000001932 0.000009944 0.000008958 0.000005680 0.000004195 0.000006863 0.000001458 0.000003101 -0.000000693 0.000002717 0.000001244 -0.000003404 0.000000754 -0.000002703 -0.000006865 -0.000005573 0.000006852 0.000009772 -0.000009267 0.000008551 0.000003871 0.000004179 -0.000007853 -0.000001120 0.000012036 0.000008398 -0.000002051 0.000008181 -0.000000175 -0.000001479 340.19909999999976 AuxInfo=1/0/N:21,22,26,18,14,25,13,16,19,10,17,11,15,9,12,20,24,23,8,3,5,7,6,1,4,2/CRV:1.3,2.3,8.3,9.3,16.3,17.3,21.1,22.1/rA:48OOOOO1OO1CCCCCCCCC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s3s8;s2s9;s1s8;s10s11;s12;s10;s4s15;s16s17;s15;s2s5s19;s16;s19;s6;s4s7s23;s6s23;s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s18;s18;s3;s21;s21;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000091567 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.19909999999976 0 1 AuxInfo=1/0/N:21,22,26,18,14,25,13,16,19,10,17,11,15,9,12,20,24,23,8,3,5,7,6,1,4,2/CRV:1.3,2.3,8.3,9.3,16.3,17.3,21.1,22.1/rA:48OOOOO1OO1CCCCCCCCC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s3s8;s2s9;s1s8;s10s11;s12;s10;s4s15;s16s17;s15;s2s5s19;s16;s19;s6;s4s7s23;s6s23;s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s18;s18;s3;s21;s21;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3601.inp" -scrdir="/scratch/" chk=000091567-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 000091567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000521 0.000112 0.087274 0.025053 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.729332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2524.5031411091 304 712 304 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:21,22,26,18,14,25,13,16,19,10,17,11,15,9,12,20,24,23,8,3,5,7,6,1,4,2/CRV:1.3,2.3,8.3,9.3,16.3,17.3,21.1,22.1/rA:48OOOOO1OO1CCCCCCCCC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s3s8;s2s9;s1s8;s10s11;s12;s10;s4s15;s16s17;s15;s2s5s19;s16;s19;s6;s4s7s23;s6s23;s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s18;s18;s3;s21;s21;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.751244 0.000000 3.697357 4.362384 0.000000 6.292372 4.548570 4.938082 0.000000 5.082995 2.330082 6.639078 6.074474 0.000000 8.463752 6.544304 5.962334 2.865097 8.234667 0.000000 8.172375 6.535856 7.113961 2.332169 7.587536 3.613897 0.000000 1.513507 3.029929 2.404921 5.025467 4.926974 7.008953 7.070609 0.000000 2.591615 2.488942 3.100439 3.720726 4.321231 6.061143 5.657459 1.543745 0.000000 3.577833 3.888584 2.968805 3.110931 5.756197 5.322586 4.882967 2.459543 1.577508 0.000000 2.539286 4.311664 1.481986 5.169859 6.378448 6.764376 7.183504 1.526122 2.486907 2.421022 0.000000 3.731248 1.509048 3.525609 3.199322 3.577785 5.328368 5.308488 2.586192 1.542566 2.559190 3.521369 0.000000 1.516535 2.998033 3.197640 6.180808 4.597760 8.048705 8.293060 1.489205 2.713076 3.912986 2.633845 3.266896 0.000000 3.272595 4.842929 2.502270 4.498221 6.786424 6.303457 6.195546 2.386511 2.483028 1.550381 1.540220 3.721004 3.809271 0.000000 5.043762 2.406663 4.853090 2.424482 3.650125 4.807315 4.165538 4.020770 2.650546 3.210072 4.861212 1.568719 4.764643 4.675886 0.000000 4.588969 4.727552 4.457451 2.929550 6.191170 5.443142 4.005005 3.765579 2.602722 1.518887 3.830908 3.422912 5.172438 2.615878 3.420701 0.000000 5.713379 3.842769 5.315225 1.501863 4.971234 4.290989 2.764731 4.686085 3.179671 3.026801 5.218716 2.703022 5.742979 4.571909 1.538892 2.606604 0.000000 5.274697 4.452003 5.433608 2.509110 5.492895 5.325541 3.216986 4.497092 3.027298 2.591247 4.947827 3.307033 5.711097 3.983108 2.648966 1.526686 1.547350 0.000000 5.206698 2.361143 5.926434 3.809352 2.486335 6.212688 5.111248 4.565200 3.297590 4.243259 5.720633 2.414334 4.999539 5.628690 1.523829 4.300830 2.569282 3.294527 0.000000 4.565971 1.416393 5.674695 4.855415 1.242592 7.066040 6.473981 4.114227 3.283175 4.628504 5.471676 2.398462 4.104041 5.763879 2.437418 5.077805 3.805299 4.407718 1.501331 0.000000 5.337603 6.044513 5.209756 3.900134 7.450769 6.110945 4.434951 4.693363 3.783434 2.532114 4.466045 4.756033 6.136415 2.994350 4.750833 1.358219 3.761259 2.502028 5.577032 6.379726 0.000000 6.206352 3.640895 7.199500 4.491632 3.017755 6.922070 5.205616 5.732624 4.412036 5.213382 6.890915 3.727213 6.175158 6.630940 2.619610 4.921788 3.108347 3.638383 1.355125 2.495703 6.053861 0.000000 8.342843 6.798506 6.200230 2.416275 8.397922 1.524191 2.448191 6.983339 5.887098 4.904738 6.709492 5.440402 8.201016 5.920817 4.773344 4.636708 3.804836 4.515088 6.138505 7.191940 5.077216 6.685342 0.000000 7.556710 5.906668 6.071136 1.392484 7.275902 2.549258 1.253229 6.317349 5.013581 4.185441 6.316922 4.585588 7.534271 5.455067 3.663454 3.655746 2.457583 3.177064 4.893022 6.090678 4.257156 5.306892 1.514916 0.000000 7.828879 6.592545 5.161823 2.819707 8.493661 1.500136 3.751712 6.390898 5.573899 4.534133 5.881831 5.208609 7.577191 5.268861 4.973940 4.689461 4.311658 4.968315 6.469713 7.269135 5.152667 7.268788 1.506023 2.605691 0.000000 9.727796 8.257803 7.593891 3.778281 9.742989 2.573349 2.876909 8.406765 7.287811 6.210380 8.064276 6.906214 9.668470 7.149394 6.129465 5.727154 5.011101 5.560617 7.400203 8.556968 5.906864 7.773541 1.514264 2.554280 2.629833 0.000000 2.561805 2.727136 4.126987 4.226176 3.980921 6.822325 5.859644 2.156930 1.107145 2.232536 3.273989 2.179613 3.066214 3.092613 2.882802 2.696943 3.322457 2.859677 3.057625 3.084263 3.790336 3.946245 6.500605 5.434775 6.384157 7.826543 0.000000 4.341609 3.970138 2.712068 2.462982 6.012661 4.306645 4.478777 2.987644 2.166362 1.110239 2.757087 2.504223 4.336802 2.152284 3.052313 2.124973 2.868956 2.933896 4.368658 4.815363 3.110722 5.415807 4.057611 3.560874 3.531967 5.443075 3.044108 0.000000 2.609101 5.133641 2.142137 6.260642 7.087428 7.776193 8.225600 2.189772 3.431989 3.418207 1.106711 4.528452 2.856685 2.229392 5.914018 4.716630 6.287810 5.908074 6.671387 6.295010 5.165215 7.821554 7.719781 7.374954 6.824754 9.035794 4.051651 3.825592 0.000000 4.153871 2.091688 2.918149 3.225484 4.338716 4.795520 5.516446 2.789031 2.175077 2.806919 3.367511 1.101323 3.423045 3.765539 2.228964 3.905741 3.230812 4.001005 3.318378 3.224421 5.172350 4.640714 5.152989 4.590723 4.673472 6.662966 3.087369 2.365140 4.384155 0.000000 2.209075 3.875553 3.185911 6.937728 5.493371 8.540558 9.120702 2.232585 3.640219 4.633227 2.836833 4.135598 1.097146 4.252210 5.683522 5.995399 6.660406 6.663785 6.010483 5.063509 6.877882 7.221500 8.795762 8.276637 8.014414 10.266156 4.106950 4.948822 2.735287 4.056327 0.000000 2.209240 2.355686 3.983808 6.261272 3.643605 8.194092 8.343336 2.235449 2.961694 4.403397 3.581730 3.114454 1.092667 4.619904 4.486984 5.539111 5.665699 5.793943 4.454794 3.330272 6.628733 5.595275 8.410242 7.643986 7.912038 9.893805 3.142067 4.777441 3.930487 3.409353 1.864636 0.000000 3.102959 5.329442 3.438829 5.231646 7.031077 7.250093 6.707665 2.736928 2.903514 2.201166 2.167139 4.353410 4.048592 1.106765 5.246508 2.813853 5.078020 4.192384 5.985858 6.104744 2.893791 6.861380 6.725960 6.129590 6.204681 7.875294 3.142675 3.076714 2.469303 4.605112 4.529597 4.870416 0.000000 4.308435 5.740116 2.740668 4.671991 7.768688 6.074493 6.224806 3.382365 3.455298 2.226277 2.218683 4.506292 4.753789 1.105396 5.342045 3.040053 5.046831 4.494762 6.451462 6.694434 3.095050 7.438082 5.645626 5.428706 4.856339 6.761639 4.124617 2.435842 2.719916 4.370368 5.053921 5.602594 1.792339 0.000000 5.859858 2.785931 5.159420 2.492550 3.998086 4.269672 4.236455 4.722441 3.512842 3.980243 5.460084 2.152778 5.347016 5.397157 1.110451 4.287923 2.126647 3.535831 2.132919 2.879745 5.586215 3.113658 4.532075 3.620780 4.731217 5.888657 3.910605 3.543019 6.528263 2.345482 6.159475 5.012204 6.100036 5.949123 0.000000 6.672147 4.509505 6.396176 2.099851 5.217552 4.531723 2.422917 5.722174 4.199618 4.111233 6.320290 3.596564 6.697128 5.650387 2.150622 3.493569 1.107256 2.158616 2.734312 4.170640 4.488974 2.817623 3.991006 2.540326 4.814143 4.986015 4.195855 3.948481 7.385192 4.139324 7.644597 6.508764 6.100765 6.098047 2.455246 0.000000 6.279235 5.499625 6.371228 2.907383 6.366647 5.509888 2.726096 5.551201 4.113523 3.496047 5.891084 4.370582 6.794667 4.770172 3.526214 2.158468 2.163806 1.103520 4.078617 5.331640 2.597758 4.126009 4.459019 3.079532 5.171087 5.239374 3.895967 3.765251 6.821201 5.012044 7.740601 6.886610 4.899982 5.125548 4.278840 2.319027 0.000000 4.916324 4.172838 5.806841 3.425751 4.837840 6.287898 4.128021 4.411560 2.974771 3.033433 5.143414 3.343513 5.456182 4.331982 2.754755 2.169823 2.146189 1.109763 2.870903 3.894539 3.089668 3.050638 5.570096 4.188535 6.005436 6.623141 2.419548 3.608065 6.029748 4.257065 6.486498 5.419080 4.352985 5.039261 3.784212 2.579162 1.774519 0.000000 4.461833 5.329935 0.990828 5.344659 7.617516 6.031820 7.409516 3.275374 3.935455 3.480407 2.029649 4.406862 4.087073 2.755004 5.625911 4.864717 5.913778 5.976432 6.791797 6.628512 5.417155 8.040168 6.256092 6.329428 5.070305 7.557573 4.944191 3.134688 2.400041 3.747446 3.941999 4.932972 3.686985 2.598436 5.886432 6.989823 6.824112 6.460366 0.000000 5.302793 6.561461 5.001017 4.643352 8.122164 6.574681 5.325633 4.721318 4.143763 2.795140 4.189103 5.279301 6.171392 2.652983 5.531565 2.150994 4.679831 3.518648 6.416732 7.063062 1.094809 7.002298 5.603673 5.017365 5.432795 6.407802 4.264230 3.378358 4.712719 5.568754 6.777292 6.820321 2.423844 2.509133 6.340709 5.490634 3.689398 4.052287 5.052090 0.000000 6.254900 6.784571 6.285634 4.301506 7.972002 6.488939 4.248386 5.693461 4.672584 3.534149 5.553324 5.532800 7.103670 4.087378 5.266989 2.144276 4.074914 2.724161 5.971905 6.936105 1.096218 6.221794 5.277783 4.374263 5.617086 5.879973 4.528886 4.042896 6.240032 6.023079 7.894773 7.522339 3.904416 4.145484 6.089578 4.566792 2.365513 3.270266 6.486538 1.862406 0.000000 6.911442 4.516599 7.665497 4.265451 4.110984 6.659247 4.492201 6.357248 4.917499 5.421764 7.368859 4.306410 6.981951 6.901592 2.960501 4.856998 2.912544 3.403089 2.158114 3.512467 5.863207 1.095358 6.257078 4.817244 7.041831 7.188743 4.478892 5.572995 8.340208 5.159525 8.031851 6.503831 7.128472 7.604914 3.390511 2.285336 3.607481 2.968300 8.431796 6.889548 5.860059 0.000000 6.535423 4.052016 7.935070 5.577520 2.741974 7.975905 6.257675 6.272056 5.094429 6.063908 7.554735 4.469701 6.509312 7.397939 3.576477 5.816771 4.187676 4.587415 2.119918 2.700684 6.915228 1.096055 7.777215 6.399982 8.344703 8.854558 4.502735 6.351463 8.412893 5.410725 7.552712 5.806237 7.541941 8.276416 4.029644 3.896862 5.057072 3.844080 8.821592 7.839236 7.066067 1.873864 0.000000 6.775587 5.744809 4.081513 2.495362 7.767658 2.195586 4.024014 5.327093 4.606134 3.588046 4.796922 4.338369 6.514887 4.269275 4.361241 3.996161 3.876564 4.456119 5.881252 6.540608 4.584334 6.810389 2.257654 2.810551 1.095460 3.576840 5.484417 2.539234 5.749429 3.764869 6.934857 6.898004 5.255586 3.924887 4.244488 4.594930 4.861674 5.429180 4.042603 4.804995 5.226209 6.720970 7.858765 0.000000 8.557346 7.569205 5.637694 3.892709 9.538535 2.201798 4.580497 7.125159 6.447139 5.304895 6.424125 6.184134 8.318734 5.805508 6.049856 5.480546 5.373266 5.912103 7.553118 8.314545 5.753734 8.360023 2.236508 3.545074 1.097718 2.814230 7.290557 4.327931 7.270598 5.582191 8.659436 8.738382 6.733494 5.209786 5.807569 5.871556 6.052125 6.970522 5.358858 5.875639 6.198253 8.117715 9.437110 1.867925 0.000000 9.763687 8.648134 7.809911 4.113373 10.120487 3.491278 2.926980 8.525002 7.404758 6.190185 8.116089 7.238530 9.871169 7.034198 6.494249 5.517726 5.216139 5.458131 7.725431 8.925447 5.450912 8.037107 2.164386 2.857653 3.157967 1.104507 7.863895 5.561594 9.039171 7.093184 10.490276 10.164491 7.644959 6.586553 6.430350 5.221098 4.989930 6.530792 7.731358 5.907808 5.288127 7.399854 9.114121 3.967199 3.245414 0.000000 10.293864 8.518234 8.361561 4.104363 9.790964 3.016897 2.774024 8.998803 7.773995 6.834330 8.809752 7.260128 10.210682 7.915196 6.280774 6.255455 5.160704 5.826790 7.416464 8.657717 6.511170 7.631942 2.166716 2.795572 3.494696 1.102533 8.228865 6.105447 9.823036 7.095429 10.870626 10.332245 8.612760 7.631420 5.963157 4.898135 5.415805 6.818713 8.414609 7.136604 6.379227 6.953551 8.679521 4.401858 3.801950 1.782400 0.000000 10.344545 8.906725 7.882039 4.567884 10.508545 2.695025 3.958995 8.967612 7.967948 6.862730 8.499039 7.559056 10.201989 7.668502 6.907837 6.540878 5.912277 6.510691 8.244367 9.315531 6.696934 8.704618 2.154663 3.491767 2.740310 1.102449 8.603817 6.006332 9.428949 7.176607 10.709334 10.470895 8.459801 7.173232 6.577921 5.957546 6.263227 7.587379 7.737137 7.074448 6.746468 8.173564 9.787355 3.811895 2.531697 1.797482 1.793145 0.000000 C19H22O7 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 0 340.19909999999976 AuxInfo=1/0/N:21,22,26,18,14,25,13,16,19,10,17,11,15,9,12,20,24,23,8,3,5,7,6,1,4,2/CRV:1.3,2.3,8.3,9.3,16.3,17.3,21.1,22.1/rA:48OOOOO1OO1CCCCCCCCC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s3s8;s2s9;s1s8;s10s11;s12;s10;s4s15;s16s17;s15;s2s5s19;s16;s19;s6;s4s7s23;s6s23;s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s17;s18;s18;s3;s21;s21;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2821196 0.1593955 0.1285861 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= 20100 NPrTT= 102990 LenC2= 17603 LenP2D= 55152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.48D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1261.62171610976 -1261.75330481487 -0.131588705115 -1261.79635552252 -0.043050707646 -1261.27101489403 0.525340628485 -1262.05053378953 -0.779518895503 -1262.08103310104 -0.030499311509 -1262.08718325509 -0.006150154044 -1262.08772347699 -0.000540221901 -1262.08775343860 -0.000029961612 -1262.08777009692 -0.000016658316 -1262.08823992924 -0.000469832326 -1262.08824540638 -0.000005477139 -1262.08824357725 0.000001829133 -1262.08824569297 -0.000002115722 -1262.08824577408 -0.000000081110 -1262.08824577655 -0.000000002470 -1262.08824577689 -0.000000000337 -1262.08824577692 -0.000000000033 -1262.08824577690 0.000000000016 -1262.08824578 19 1.256316497513e+03 -7.998582541039e+03 2.955674656640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 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= 770000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 2.89D+02 6.23D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.23D+02 2.16D+00. 144 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 4.90D-01 1.24D-01. 144 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.53D-04 1.29D-03. 102 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 2.83D-08 1.12D-05. 8 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.88D-12 9.48D-08. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.81D-15 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 689 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.509 10.519 226.415 -19.481 11.275 184.066 365.810 16.556 389.560 -46.238 38.516 370.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10159.900S 2017-06-19T02:21:21.000+02:00 -18.82784 -18.81151 -18.79561 -18.78380 -18.77766 -18.77298 -18.76783 -10.05120 -10.03483 -9.99374 -9.99251 -9.98184 -9.96941 -9.96716 -9.96527 -9.95154 -9.94912 -9.94263 -9.93241 -9.92984 -9.92946 -9.92534 -9.92245 -9.91329 -9.90867 -9.89926 -1.03285 -1.01186 -0.98296 -0.96523 -0.95433 -0.94682 -0.94144 -0.79901 -0.77684 -0.74261 -0.72132 -0.70976 -0.69147 -0.66139 -0.64288 -0.63115 -0.61726 -0.61497 -0.59714 -0.58887 -0.56450 -0.54080 -0.51719 -0.51330 -0.50099 -0.48538 -0.48050 -0.46698 -0.46397 -0.45633 -0.44771 -0.44217 -0.43695 -0.43406 -0.43003 -0.41799 -0.41060 -0.40330 -0.40082 -0.39484 -0.38969 -0.38584 -0.37902 -0.37649 -0.37021 -0.36820 -0.36531 -0.35344 -0.34720 -0.34527 -0.34113 -0.33747 -0.33228 -0.32651 -0.32174 -0.31818 -0.30789 -0.29576 -0.28841 -0.28659 -0.27951 -0.27555 -0.26205 -0.25883 -0.25566 -0.24207 -0.23536 -0.23022 -0.22907 -0.21403 -0.10245 -0.08492 -0.03649 0.00068 0.00613 0.01320 0.01691 0.03197 0.03852 0.04622 0.05830 0.06628 0.07439 0.07882 0.08532 0.09313 0.09750 0.09951 0.10589 0.10962 0.11179 0.11235 0.11456 0.11814 0.12473 0.12867 0.13127 0.13362 0.13569 0.14772 0.14988 0.15467 0.15484 0.16641 0.16968 0.17001 0.17410 0.18084 0.18467 0.18757 0.19444 0.19890 0.20272 0.20487 0.21012 0.21620 0.22578 0.23180 0.23564 0.24673 0.24739 0.25447 0.26019 0.26351 0.26375 0.27147 0.27972 0.28761 0.29522 0.29999 0.30773 0.30985 0.31477 0.32212 0.32601 0.33004 0.33922 0.34060 0.34752 0.35430 0.35772 0.36393 0.36578 0.38021 0.38376 0.38609 0.38948 0.39549 0.39796 0.40201 0.41162 0.41372 0.42335 0.43597 0.43930 0.44514 0.45246 0.45661 0.45868 0.46353 0.47063 0.48071 0.49249 0.49681 0.49896 0.50818 0.51523 0.52696 0.53551 0.54669 0.54998 0.56252 0.56487 0.57360 0.58185 0.59703 0.60617 0.62547 0.63079 0.64009 0.65064 0.66889 0.67728 0.70165 0.71135 0.73452 0.75265 0.75972 0.77893 0.78151 0.78776 0.80329 0.81932 0.82485 0.83691 0.84422 0.85312 0.86870 0.87350 0.88665 0.89554 0.89850 0.90232 0.91056 0.92561 0.93726 0.94652 0.94953 0.96116 0.96688 0.97439 0.98424 0.99474 1.01172 1.02577 1.03891 1.04646 1.06712 1.07173 1.08233 1.09289 1.10564 1.11379 1.13001 1.14865 1.15695 1.16420 1.18465 1.18877 1.19384 1.19790 1.21567 1.22673 1.23715 1.24391 1.26136 1.27873 1.29802 1.30884 1.35642 1.36532 1.41422 1.46278 1.56307 1.59283 1.61594 1.65628 1.68109 1.71493 1.74463 1.77948 1.83609 22.31933 22.35063 22.40515 22.47848 22.51770 22.52727 22.54524 22.56800 22.58172 22.58573 22.62697 22.64003 22.64527 22.66103 22.66862 22.67251 22.69670 22.71888 22.73268 41.48042 41.49449 41.50744 41.51755 41.54092 41.54694 41.55411 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.301248 -0.234477 -0.455111 -0.289558 -0.194152 -0.276999 -0.227355 0.449668 -0.257395 -0.187202 -0.251202 -0.206836 -0.478386 -0.606886 -0.200785 0.598120 -0.053870 -0.660690 0.298603 0.085396 -0.792081 -0.695236 0.214548 0.282963 -0.385283 -0.728251 0.278962 0.259409 0.245766 0.302790 0.224333 0.269567 0.240178 0.235734 0.278478 0.250327 0.255782 0.243018 0.345943 0.229433 0.229935 0.232200 0.264443 0.235650 0.221462 0.229878 0.249917 0.230500 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 O C C C C C C C C C C C C C C C C C C C -0.301248 -0.234477 -0.109167 -0.289558 -0.194152 -0.276999 -0.227355 0.449668 0.021567 0.072206 -0.005436 0.095954 0.015514 -0.130974 0.077694 0.598120 0.196457 -0.161890 0.298603 0.085396 -0.332713 -0.198593 0.214548 0.282963 0.071829 -0.017957 0.00000 -1.84146119e+00 -1.78253581e+00 6.65407740e-01 2.32509181e+02 1.05185571e+01 2.26415344e+02 -1.94809971e+01 1.12753537e+01 1.84066140e+02 -9.6158 -1.7567 -0.0006 0.0007 0.0008 3.6555 10.6669 27.9423 30.0918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3628 27.8092 30.0529 44.2889 50.1101 59.3500 74.0274 92.0394 112.8967 141.2711 156.6890 157.0578 173.2971 184.9183 214.0890 229.8558 243.2547 267.7410 270.8312 292.1393 298.9137 303.7931 318.8711 319.6514 337.8109 351.9959 361.3163 367.1584 389.9105 415.2563 442.2569 467.6166 480.8375 495.6458 523.0466 539.4140 563.7356 577.3261 584.3168 623.6603 651.8542 681.7200 691.9612 701.9000 712.8929 738.0591 769.1588 778.9771 784.3367 786.8199 808.5248 821.0462 845.2814 856.4126 868.3362 876.3657 892.2472 906.5614 911.3465 918.4725 933.0577 939.0434 956.5467 982.2332 984.5070 996.0445 998.2694 1005.4064 1010.3003 1033.6196 1048.3516 1050.2637 1059.5047 1077.3280 1078.9827 1103.4725 1105.9401 1131.3216 1131.7502 1137.1882 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