Gaussian 09 GINC-KIMIK2023 CBGUSER 000194005 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.2350999999997 0 1 AuxInfo=1/0/N:12,13,22,23,16,17,28,24,19,20,14,15,25,21,27,10,11,18,26,8,9,6,7,2,3,4,5,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.1/rA:48OOO1O1O1NNCCC3C3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s1s6s8;s8;s6s10;s8;s8;s9;s6;s10;s11;s1;s14;s15;s18s19;s16;s17s22;s18;s21;s2s3s20;s7s25;s24s27;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s17;s19;s20;s20;s22;s23;s24;s25;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14468.inp" -scrdir="/scratch/" chk=000194005.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 000194005 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 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 8 8 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 25 25 27 28 9 18 26 48 26 7 7 9 11 15 27 9 10 12 13 14 11 16 17 29 30 31 32 33 34 19 35 20 36 37 22 38 23 39 21 24 21 40 26 41 42 25 23 43 44 28 45 27 46 28 47 1.5026 1.3457 1.3776 0.9952 1.2078 1.2212 1.2223 1.4784 1.4298 1.48 1.4672 1.5991 1.5202 1.5254 1.5307 1.4939 1.4251 1.3823 1.3913 1.0958 1.096 1.1002 1.0979 1.0959 1.097 1.34 1.0921 1.5395 1.114 1.1161 1.4087 1.0882 1.4057 1.0851 1.42 1.4156 1.4565 1.0921 1.495 1.1132 1.1156 1.3962 1.3941 1.0877 1.0904 1.382 1.09 1.4029 1.0971 1.4154 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 26 9 9 11 4 4 5 9 9 9 10 10 12 1 1 1 6 6 8 8 8 11 6 6 10 8 8 8 29 29 30 8 8 8 32 32 33 9 9 19 6 6 6 20 20 36 10 10 22 11 11 23 1 1 21 14 14 21 15 15 15 26 26 41 18 18 19 16 16 23 17 17 22 18 18 28 21 21 27 2 2 3 7 7 25 24 24 27 1 2 6 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 48 11 15 15 5 27 27 10 12 13 12 13 13 6 8 14 8 14 14 11 16 16 10 17 17 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 20 36 37 36 37 37 22 38 38 23 39 39 21 24 24 21 40 40 26 41 42 41 42 42 19 25 25 23 43 43 22 44 44 28 45 45 27 46 46 3 20 20 25 28 28 27 47 47 121.8075 112.7686 109.1047 120.1012 121.0954 124.5303 117.8208 117.6489 101.8395 111.1132 110.52 112.2933 109.9364 110.8229 103.1478 104.8863 112.7829 105.4705 112.2561 117.0434 110.6008 129.4978 119.8967 109.9599 128.2694 121.6652 111.7737 111.2711 111.3002 107.6647 107.403 107.2011 110.5836 111.997 111.8811 107.1215 106.6532 108.3428 123.6068 114.2386 122.1545 108.2905 110.439 111.4698 110.2518 110.249 106.1461 118.8909 120.9133 120.1957 117.5028 121.8785 120.6187 122.8365 115.4689 121.6934 120.6632 122.0316 117.3009 111.0609 110.8037 110.5388 110.8062 109.4212 103.9895 117.8263 118.6498 123.5146 120.7225 119.3184 119.959 121.3217 118.9005 119.7777 118.8338 119.2765 121.8896 119.6081 120.8228 119.5691 119.8096 109.664 130.5243 119.4249 119.27 121.3049 119.9007 121.0254 119.0738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 9 9 48 48 11 11 11 15 15 15 9 9 15 15 9 9 9 11 11 11 4 4 5 5 10 10 10 12 12 12 13 13 13 9 9 12 12 13 13 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 12 12 12 1 1 6 6 8 8 8 8 16 16 8 8 11 11 6 6 10 10 9 9 35 35 6 6 6 36 36 36 37 37 37 10 10 38 38 11 11 39 39 1 1 24 24 1 1 21 21 14 14 40 40 15 15 41 41 42 42 18 18 19 19 16 16 43 43 18 18 45 45 21 21 46 46 7 7 25 25 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 9 9 9 18 18 26 26 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 27 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 21 21 21 21 26 26 26 26 26 26 25 25 25 25 23 23 23 23 28 28 28 28 27 27 27 27 28 28 28 28 6 8 14 21 24 3 20 1 8 14 1 8 14 10 17 10 17 20 36 37 20 36 37 25 28 25 28 1 6 14 1 6 14 1 6 14 11 16 11 16 11 16 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 19 35 19 35 19 35 6 17 6 17 22 38 22 38 23 39 23 39 21 40 21 40 26 41 42 26 41 42 26 41 42 23 43 23 43 22 44 22 44 19 25 19 25 28 45 28 45 18 25 18 25 2 3 2 3 2 3 27 46 27 46 17 44 17 44 27 47 27 47 7 28 7 28 24 47 24 47 129.023 -120.763 7.6931 -3.7781 176.6234 0.4355 -179.0845 91.9551 -17.8235 -146.3587 -54.4078 -164.1864 67.2784 13.3987 -170.3344 159.3674 -24.3657 -116.5774 4.2357 121.9765 101.1028 -138.0841 -20.3433 179.9265 -0.2265 -0.0074 179.8396 -93.3621 15.1668 140.7943 26.402 134.931 -99.4415 149.8652 -101.6058 24.0217 -7.8156 172.985 -126.7443 54.0562 109.3794 -69.82 60.5097 -179.0826 -59.5843 173.839 -65.7533 53.745 -62.78 57.6277 177.1261 175.6571 -64.9449 56.9252 64.0159 -176.5862 -54.716 -60.712 58.686 -179.4438 -6.8896 172.9596 -122.895 56.9543 114.9305 -65.2202 -2.7991 -179.3559 176.4883 -0.0685 179.1498 -0.9666 0.0142 179.8978 -175.7474 4.2614 0.1294 -179.8618 2.0475 -178.7224 -177.7901 1.44 -171.03 65.3632 -49.377 68.0408 -55.566 -170.3062 -48.8342 -172.441 72.8188 -0.0268 179.8913 -179.9112 0.0069 -0.1415 179.9846 179.8498 -0.024 -1.713 179.3577 177.8611 -1.0683 -179.451 0.4239 0.9455 -179.1797 2.6166 -178.5103 -176.6488 2.2242 -160.9649 19.583 -37.3595 143.1884 76.7313 -102.7208 0.3933 -179.6968 -178.471 1.4389 0.0929 179.9657 -179.8246 0.0481 -0.1505 179.7499 179.978 -0.1215 -179.7748 0.3814 0.3142 -179.5296 179.6464 -0.256 -0.5096 179.588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 288 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= 21736 NPrTT= 112276 LenC2= 18209 LenP2D= 56639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.77D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00184 0.00304 0.00365 0.00437 0.00509 0.00612 0.00803 0.00896 0.01289 0.01384 0.01599 0.01632 0.01691 0.01738 0.01794 0.01940 0.01980 0.01987 0.02044 0.02054 0.02070 0.02089 0.02097 0.02098 0.02112 0.02130 0.02165 0.02179 0.02215 0.02265 0.03291 0.03684 0.04068 0.04590 0.04682 0.04828 0.05301 0.05370 0.05429 0.05528 0.05739 0.05762 0.07637 0.07858 0.09055 0.09271 0.09481 0.09889 0.11851 0.12727 0.12923 0.13143 0.14349 0.15355 0.15906 0.15980 0.15996 0.15999 0.16000 0.16000 0.16000 0.16006 0.16015 0.16029 0.16040 0.16072 0.16104 0.16169 0.16216 0.18181 0.21274 0.21990 0.22043 0.22097 0.22280 0.22618 0.22935 0.23046 0.23835 0.23876 0.24681 0.24742 0.24891 0.25009 0.25017 0.25170 0.25658 0.25858 0.28620 0.28803 0.29643 0.30238 0.31958 0.32020 0.32060 0.32273 0.32591 0.32949 0.33706 0.33842 0.33938 0.33979 0.34030 0.34113 0.34139 0.34152 0.34371 0.34575 0.34627 0.34755 0.34817 0.34883 0.35042 0.35104 0.35406 0.35708 0.36871 0.37275 0.38634 0.39205 0.40924 0.41608 0.42642 0.43677 0.44666 0.45251 0.45518 0.46404 0.47996 0.48510 0.48668 0.49705 0.52722 0.57237 0.73996 0.94612 1.00680 RFO step: Lambda=-4.68505393D-09. 1 2 3 0.00239462 0.00000247 0.00000000 0.00000305 0.00000298 0.00000298 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 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 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1.92066 1.90776 1.88110 1.85349 2.05713 2.07676 2.14930 2.09746 2.09367 2.09205 2.11538 2.07951 2.08826 2.09221 2.07259 2.11837 2.08672 2.11505 2.08141 2.13199 1.94054 2.21060 2.07882 2.08131 2.12305 2.08022 2.12320 2.07977 1.90026 -2.47180 -0.26268 0.21189 -2.95684 0.01646 -3.11491 1.49647 -0.42533 -2.66345 -1.28965 3.07173 0.83362 0.23546 -2.90372 3.02429 -0.11489 -2.06273 0.04882 2.08714 1.47938 -2.69225 -0.65393 3.13828 -0.00277 -0.00262 3.13951 -1.51176 0.43488 2.63821 0.64092 2.58756 -1.49229 2.78315 -1.55339 0.64994 -0.31449 2.89674 -2.44343 0.76779 1.69740 -1.37456 1.02973 3.10128 -1.08061 3.04068 -1.17095 0.93035 -1.11485 0.95670 3.05800 2.98151 -1.22594 0.90684 1.07379 -3.13366 -1.00088 -1.12472 0.95101 3.08379 0.16552 -3.00984 -1.92221 1.18562 2.24749 -0.92786 0.07403 -3.06978 -3.12866 0.01071 3.06288 -0.08456 -0.00247 3.13327 3.12924 0.00883 -0.00967 -3.13008 -0.01562 3.11449 -3.12181 0.00829 -3.00152 1.14032 -0.90873 1.17647 -0.96488 -3.01392 -0.86191 -3.00326 1.23088 -0.00630 3.13464 3.14111 -0.00114 0.00072 -3.13292 3.12150 -0.01214 -0.03666 3.10556 3.13300 -0.00796 -3.10644 0.03029 0.00836 -3.13809 -0.06565 3.07528 3.08724 -0.05501 -2.82271 0.32968 -0.66252 2.48988 1.34473 -1.78606 0.00318 -3.13838 -3.13774 0.00388 0.00724 3.14084 -3.13370 -0.00010 -0.00391 3.13775 -3.14051 0.00114 -3.13987 0.00117 0.00170 -3.14045 3.14020 -0.00145 -0.00084 3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.011766 0.002395 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.586125e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 5 6 6 6 7 8 8 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 25 25 27 28 9 18 26 48 26 7 7 9 11 15 27 9 10 12 13 14 11 16 17 29 30 31 32 33 34 19 35 20 36 37 22 38 23 39 21 24 21 40 26 41 42 25 23 43 44 28 45 27 46 28 47 1.5723 1.3765 1.4014 0.9963 1.251 1.2948 1.2956 1.4514 1.419 1.467 1.4714 1.5927 1.5321 1.5416 1.5592 1.5066 1.4188 1.4 1.4083 1.1053 1.1055 1.1004 1.1037 1.1052 1.105 1.3644 1.0942 1.5476 1.103 1.1062 1.4223 1.0962 1.4192 1.095 1.4326 1.4191 1.4596 1.0964 1.5151 1.1036 1.1078 1.411 1.4135 1.095 1.0958 1.4021 1.0934 1.4096 1.0944 1.4186 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 26 9 9 11 4 4 5 9 9 9 10 10 12 1 1 1 6 6 8 8 8 11 6 6 10 8 8 8 29 29 30 8 8 8 32 32 33 9 9 19 6 6 6 20 20 36 10 10 22 11 11 23 1 1 21 14 14 21 15 15 15 26 26 41 18 18 19 16 16 23 17 17 22 18 18 28 21 21 27 2 2 3 7 7 25 24 24 27 1 2 6 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 48 11 15 15 5 27 27 10 12 13 12 13 13 6 8 14 8 14 14 11 16 16 10 17 17 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 20 36 37 36 37 37 22 38 38 23 39 39 21 24 24 21 40 40 26 41 42 41 42 42 19 25 25 23 43 43 22 44 44 28 45 45 27 46 46 3 20 20 25 28 28 27 47 47 122.1368 109.3504 109.991 123.6173 122.9833 123.6765 118.148 118.1754 100.983 113.0093 109.8459 114.969 108.0438 109.6046 106.5471 104.6288 110.1943 103.7496 113.8169 116.995 108.9548 130.6938 120.236 109.5545 128.7549 121.6905 110.7111 109.6252 111.5098 107.7091 108.5082 108.6754 108.9821 111.2571 111.6299 107.963 107.7288 109.1475 124.2688 115.2885 120.4151 111.5279 108.8993 110.3536 109.5233 109.727 106.6828 119.0471 120.8055 120.1465 117.6442 122.0084 120.3362 121.982 117.2575 120.7425 121.9792 119.843 118.1746 112.0637 111.222 110.0484 109.3048 107.7808 106.1948 117.8653 118.9905 123.1441 120.1757 119.9578 119.8664 121.2028 119.1468 119.6488 119.8756 118.7503 121.3735 119.5607 121.1831 119.2562 122.1543 111.1838 126.659 119.1086 119.2509 121.6405 119.1883 121.6498 119.1619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 9 9 48 48 11 11 11 15 15 15 9 9 15 15 9 9 9 11 11 11 4 4 5 5 10 10 10 12 12 12 13 13 13 9 9 12 12 13 13 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 12 12 12 1 1 6 6 8 8 8 8 16 16 8 8 11 11 6 6 10 10 9 9 35 35 6 6 6 36 36 36 37 37 37 10 10 38 38 11 11 39 39 1 1 24 24 1 1 21 21 14 14 40 40 15 15 41 41 42 42 18 18 19 19 16 16 43 43 18 18 45 45 21 21 46 46 7 7 25 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 9 9 9 18 18 26 26 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 27 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 21 21 21 21 26 26 26 26 26 26 25 25 25 25 23 23 23 23 28 28 28 28 27 27 27 27 28 28 28 6 8 14 21 24 3 20 1 8 14 1 8 14 10 17 10 17 20 36 37 20 36 37 25 28 25 28 1 6 14 1 6 14 1 6 14 11 16 11 16 11 16 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 19 35 19 35 19 35 6 17 6 17 22 38 22 38 23 39 23 39 21 40 21 40 26 41 42 26 41 42 26 41 42 23 43 23 43 22 44 22 44 19 25 19 25 28 45 28 45 18 25 18 25 2 3 2 3 2 3 27 46 27 46 17 44 17 44 27 47 27 47 7 28 7 28 24 47 24 109.0623 -141.4379 -14.8645 12.0145 -169.5205 0.941 -178.4741 85.7506 -24.3664 -152.5957 -73.8858 175.9972 47.7679 13.491 -166.3728 173.2814 -6.5824 -118.1892 2.7933 119.5784 84.7554 -154.2622 -37.477 179.8112 -0.1591 -0.1513 179.8784 -86.613 24.9114 151.1543 36.7257 148.2501 -85.507 159.465 -89.0106 37.2323 -18.0126 165.9778 -139.9906 43.9998 97.2606 -78.7489 59.0045 177.6948 -61.9118 174.2229 -67.0868 53.3067 -63.8691 54.8212 175.2147 170.8423 -70.2263 51.9729 61.537 -179.5316 -57.3324 -64.4294 54.5019 176.7012 9.3452 -172.5637 -110.2626 67.8285 128.6445 -53.2644 4.2375 -175.8873 -179.2638 0.6114 175.4914 -4.8436 -0.1395 179.5255 179.2961 0.5114 -0.5531 -179.3378 -0.866 178.4712 -178.8646 0.4726 -171.9778 65.3345 -52.0656 67.4045 -55.2832 -172.6833 -49.3854 -172.0731 70.5268 -0.3607 179.6011 179.9721 -0.0661 0.042 -179.5026 178.848 -0.6966 -2.1018 177.9489 179.4859 -0.4634 -177.9965 1.7216 0.4886 -179.7933 -3.7084 176.2386 176.9438 -3.1092 -161.7691 18.8481 -38.0009 142.6164 77.0031 -102.3796 0.1821 -179.8178 -179.7644 0.2358 0.4134 179.9557 -179.5484 -0.0061 -0.2282 179.7735 -179.9387 0.063 -179.8969 0.0727 0.103 -179.9275 179.9182 -0.0835 -0.0513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2350999999997 AuxInfo=1/0/N:12,13,22,23,16,17,28,24,19,20,14,15,25,21,27,10,11,18,26,8,9,6,7,2,3,4,5,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.1/rA:48OOO1O1O1NNCCC3C3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s1s6s8;s8;s6s10;s8;s8;s9;s6;s10;s11;s1;s14;s15;s18s19;s16;s17s22;s18;s21;s2s3s20;s7s25;s24s27;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s17;s19;s20;s20;s22;s23;s24;s25;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.333670 0.000000 5.499162 2.238503 0.000000 6.225538 10.136125 9.263184 0.000000 6.261883 9.517717 9.125496 2.162744 0.000000 2.335378 4.790836 4.325872 8.284717 8.039158 0.000000 5.580903 9.333095 8.673671 1.221190 1.222282 7.530962 0.000000 2.459591 7.107019 6.748891 8.258137 8.018869 2.450317 7.512836 0.000000 1.502593 5.799565 5.435288 7.360267 7.025857 1.478384 6.552521 1.599129 0.000000 3.138871 6.965306 6.425960 9.280893 9.225007 2.338046 8.624350 1.520236 2.421961 0.000000 3.055612 5.705682 5.066940 9.244921 9.188017 1.429800 8.585399 2.422128 2.369307 1.425125 0.000000 2.618430 8.336981 7.747851 7.631493 7.628376 3.658608 7.017870 1.525388 2.577081 2.529290 3.575741 0.000000 3.758146 7.517701 7.587162 9.124615 8.574887 3.362751 8.257776 1.530680 2.572205 2.498199 3.404984 2.515911 0.000000 2.495566 5.586496 5.699127 7.154303 6.391721 2.467824 6.169374 2.638390 1.493859 3.709652 3.627377 3.523180 2.874824 0.000000 2.857539 3.684989 2.906470 8.040597 7.848738 1.479955 7.333364 3.849595 2.563302 3.709920 2.533835 4.878258 4.776291 3.153961 0.000000 4.358696 8.064139 7.462786 10.364106 10.428024 3.637085 9.778786 2.625836 3.786890 1.382286 2.430118 3.198652 3.268594 5.043241 4.923086 0.000000 4.239923 5.761278 4.955212 10.292694 10.354556 2.538522 9.702865 3.746377 3.722332 2.459334 1.391275 4.797470 4.626730 4.920829 3.100873 2.844501 0.000000 1.345704 6.726493 5.932176 4.923367 4.928962 3.456396 4.237446 3.518920 2.490023 4.434489 4.368592 3.376826 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7.251997 7.033262 6.242319 7.437815 4.906380 5.838802 8.411335 8.030902 2.800846 3.798568 7.063668 2.437240 9.268038 9.094549 2.432775 1.409567 7.477055 0.000000 3.674277 8.701545 7.232737 2.776993 3.656594 5.701435 2.493400 6.087050 5.019613 6.708398 6.523573 5.826859 7.328468 5.125808 5.662105 7.733777 7.414262 2.441741 4.307969 7.061274 2.849900 8.500769 8.354677 1.402145 2.469235 7.535238 1.418571 0.000000 2.983345 8.668794 8.292132 7.923221 7.618146 4.201532 7.124827 2.191721 2.861033 3.536704 4.480412 1.105333 2.814082 3.194777 5.429689 4.312601 5.822020 3.645087 3.726334 6.428721 3.988137 5.689232 6.311307 4.593171 5.121379 7.785592 5.809214 5.599675 0.000000 3.818092 9.199456 8.833050 9.356596 9.267357 4.516970 8.664115 2.177934 3.565435 2.905008 4.223882 1.105450 2.722812 4.369931 5.939826 3.110558 5.357938 4.855114 5.218419 6.859667 5.493751 4.516453 5.452440 5.660528 6.716908 8.300952 7.295632 6.848130 1.785256 0.000000 2.428241 8.743160 7.973979 7.804232 7.977935 3.899367 7.222942 2.198080 2.894281 2.827661 3.795481 1.100416 3.506387 3.906370 5.146515 3.370897 4.938245 3.386154 4.484283 6.371661 4.324370 4.605789 5.252303 3.970261 5.481653 7.664650 5.834795 5.203135 1.790223 1.792197 0.000000 4.670424 7.869934 8.096849 10.653201 10.156424 4.031315 9.758749 2.183758 3.530894 2.736348 3.760081 2.796671 1.103723 4.036400 5.400973 3.120308 4.812334 5.805939 5.268121 5.758534 6.101719 4.321717 5.022084 6.963971 7.451748 7.273410 8.362121 8.164447 3.222468 2.529645 3.779928 0.000000 4.132171 7.384624 7.686381 9.520146 8.749637 3.819653 8.511649 2.214085 2.917922 3.480057 4.183272 2.751194 1.105238 2.766935 5.001136 4.375179 5.475800 4.950118 3.842427 5.387765 4.873139 5.624892 6.073327 6.250173 6.130341 6.842974 7.198206 7.264587 2.578509 2.996208 3.797354 1.786668 0.000000 4.269727 6.136027 6.564457 10.155479 9.476962 2.926318 9.174266 2.218633 2.773024 2.742410 3.067888 3.508839 1.105027 3.022931 4.057712 3.658224 4.144730 5.305677 4.365532 4.140575 5.397508 4.598500 4.788374 6.603949 6.755005 5.639149 7.793892 7.744230 3.811384 3.765223 4.377994 1.783839 1.801061 0.000000 3.519350 5.528536 5.837194 8.251846 7.253489 2.881764 7.141103 2.930352 2.208057 4.033763 3.959393 3.888428 2.636759 1.094155 3.463883 5.337420 5.219511 3.948987 2.137832 3.749223 3.464449 6.337216 6.279324 5.367471 4.658653 5.011804 5.888130 6.197415 3.639809 4.642865 4.574229 3.717412 2.333023 2.471980 0.000000 2.988975 3.994495 3.069545 7.021610 6.554580 2.101652 6.150221 4.142473 2.633588 4.370691 3.389237 5.200117 4.847544 2.713747 1.102989 5.687671 4.123713 3.131141 2.969371 2.180022 3.159215 6.160529 5.504088 4.102229 4.146759 2.847360 4.902460 4.898652 5.354660 6.177409 5.235427 5.850890 5.133500 4.527336 3.286850 0.000000 3.497372 4.079633 2.634937 7.988772 7.921687 2.122400 7.323377 4.431571 3.290078 4.024904 2.723939 5.580862 5.300609 4.016935 1.106170 5.089742 2.873520 4.025227 4.554048 2.185012 4.561345 5.171970 4.240735 4.682289 5.576680 2.711615 6.049790 5.672251 6.055280 6.427979 5.462713 6.111819 5.903179 4.916518 4.523989 1.772204 0.000000 4.741911 8.936087 8.501152 10.854497 10.984308 4.493707 10.255848 2.969886 4.351859 2.175696 3.443493 3.091161 3.506618 5.598665 5.880607 1.096189 3.959860 6.073525 6.713979 6.625347 6.979690 2.188744 3.450856 6.759029 8.317231 8.015278 8.806312 8.127125 4.139168 2.600163 3.277704 2.996734 4.403998 4.039786 5.777304 6.527733 6.084820 0.000000 4.723588 4.986630 4.090887 10.112973 10.181654 2.882489 9.509407 4.594127 4.241149 3.469356 2.194767 5.849763 5.283944 5.345499 2.888642 3.958583 1.095011 5.729826 6.295536 3.190159 6.488442 3.457455 2.186989 6.368398 7.683787 3.921584 8.151827 7.577809 6.643892 6.352710 5.805130 5.721233 6.213020 4.805515 5.589796 3.941501 2.421218 5.054720 0.000000 3.941161 6.356077 6.323882 6.367854 4.990165 4.402348 5.135667 4.662795 3.525669 5.875702 5.710151 5.073588 4.819933 2.133642 4.469779 7.228438 6.951488 3.462412 1.096378 5.016422 2.200804 8.255775 8.129218 4.671586 2.757686 5.810142 4.157864 4.952271 4.456626 6.018494 5.448220 5.871930 4.270098 4.899393 2.463938 3.670885 5.371811 7.627890 7.162426 0.000000 4.795773 2.518360 3.263940 9.296773 8.446285 2.815324 8.289867 4.640235 3.626702 4.783910 3.805389 6.051725 4.563018 3.378270 2.202126 5.991379 4.347703 5.268632 4.125840 1.103584 5.028786 6.359685 5.653040 6.452359 6.068559 2.149185 7.103784 7.284384 6.225690 6.788819 6.476744 5.476374 4.877281 3.741916 3.086493 2.506630 3.106257 6.841101 4.107777 4.436771 0.000000 5.052501 2.787316 3.055406 10.104878 9.596611 2.697928 9.241966 4.714710 3.998427 4.277739 3.056976 6.214562 4.819144 4.384366 2.190378 5.229772 3.048302 5.813634 5.324453 1.107825 5.987771 5.228861 4.284339 6.832617 7.133189 2.132596 7.967906 7.848837 6.681095 6.828683 6.521415 5.517216 5.477631 3.964367 4.241470 3.095377 2.595792 6.215944 2.610414 5.875747 1.768372 0.000000 6.130644 8.970153 8.385991 12.161942 12.487620 5.302658 11.668271 4.834260 5.795334 3.425903 3.900076 5.353214 5.386656 7.179557 6.351175 2.185732 3.455151 7.472744 8.331209 6.899066 8.513519 1.095001 2.176791 7.987061 9.842773 8.048598 10.216361 9.386028 6.443317 5.074146 5.308710 4.981589 6.444574 5.483921 7.352262 7.248137 6.206265 2.519629 4.354761 9.293292 7.407032 6.214859 0.000000 6.117033 7.284729 6.537168 11.838430 12.139939 4.704253 11.346260 5.416077 5.743903 3.908350 3.413636 6.384420 6.048314 7.071147 5.219570 3.448511 2.174811 7.331089 8.156832 5.546701 8.310634 2.175123 1.095823 7.823589 9.576995 6.360430 9.938747 9.152858 7.399396 6.501799 6.283114 6.034227 7.130271 5.766015 7.266022 6.246052 4.798431 4.352714 2.506020 9.096088 6.314234 4.768789 2.500843 0.000000 2.589249 8.455317 6.877975 4.857664 5.789100 4.655541 4.671125 4.902775 4.148096 5.151692 5.061497 4.641995 6.373745 4.887817 4.927102 5.961488 5.815069 2.168443 4.645311 6.467961 3.458894 6.607782 6.539696 1.093447 3.935014 7.150525 3.436627 2.181288 4.814807 5.567819 3.789433 7.046580 6.600006 6.834830 5.961777 4.561042 4.742073 6.368679 6.117549 5.606178 6.888450 7.000445 7.412028 7.305951 0.000000 4.635224 7.745620 7.098733 3.966796 2.420759 5.904005 2.680649 6.321536 5.060422 7.408051 7.175180 6.366052 6.926817 4.146551 5.707553 8.711937 8.307962 3.454331 2.790308 6.579335 2.188029 9.677196 9.493298 3.935833 1.094353 7.017802 2.166157 3.450308 5.725533 7.403161 6.331559 7.939337 6.460478 7.154407 4.859152 4.674397 6.258614 9.108317 8.415651 2.573427 6.297186 7.563869 10.695931 10.402558 5.029101 0.000000 4.567631 9.547059 7.921732 2.430529 3.977133 6.607679 2.690327 6.991104 5.995927 7.506416 7.324577 6.642462 8.299108 6.197855 6.533579 8.432870 8.111444 3.444596 5.400764 7.956889 3.942307 9.125493 8.977021 2.183743 3.446853 8.344888 2.172048 1.092930 6.465172 7.613376 5.906925 9.088619 8.271856 8.740062 7.275889 5.813501 6.409428 8.804987 8.247999 6.025538 8.256176 8.721277 9.952806 9.712692 2.544900 4.331975 0.000000 7.561805 0.996330 2.400343 10.663717 9.861268 5.731024 9.798813 7.937692 6.786393 7.774802 6.497138 9.333206 8.000542 6.582159 4.486381 8.827138 6.409545 7.747429 6.918323 3.275469 7.481540 8.775161 7.663043 8.588591 8.116790 1.970271 8.913435 9.141716 9.551762 10.115144 9.572963 8.851034 8.352218 7.124627 6.434344 4.643852 4.649709 9.819184 5.609854 7.048028 3.476687 3.652519 9.736809 7.904681 8.988435 8.215498 9.927356 0.000000 0.2329691 0.1106953 0.0889541 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= 303 303 303 303 304 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 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= 21736 NPrTT= 112276 LenC2= 18164 LenP2D= 56264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.22D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 302 302 303 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1295.50735993854 -1295.64764043065 -0.140280492116 -1283.36701271916 12.280627711487 -1295.75809931445 -12.391086595285 -1294.54408853679 1.214010777657 -1296.06301533988 -1.518926803092 -1296.09138179795 -0.028366458069 -1296.11796977135 -0.026587973393 -1296.12047057874 -0.002500807395 -1296.12067025655 -0.000199677811 -1296.12078507666 -0.000114820110 -1296.12080059209 -0.000015515423 -1296.12082381589 -0.000023223806 -1296.12083129432 -0.000007478427 -1296.12082933065 0.000001963666 -1296.12083595003 -0.000006619382 -1296.12083703970 -0.000001089669 -1296.12083707185 -0.000000032149 -1296.12083707555 -0.000000003699 -1296.12083707642 -0.000000000871 -1296.12083707647 -0.000000000049 -1296.12083707649 -0.000000000018 -1296.12083708 22 1.291430889690e+03 -8.224368004308e+03 3.036767781410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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. -2.27070885e+00 -4.15812580e-01 1.02845893e+00 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 7 7 6 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 -0.011378631 -0.002649831 -0.003445514 -0.005352113 0.016293444 0.025951298 0.011712877 0.002028106 -0.069664490 0.049602609 -0.017311284 -0.082894948 0.036490981 0.035168173 0.083488531 -0.001379866 -0.010622085 -0.006677004 -0.069341349 -0.014229172 -0.000006133 -0.005153022 0.008076483 0.001264924 -0.016801796 0.001016006 -0.012671921 0.005299348 0.015145462 -0.002368210 0.016080480 -0.000721087 0.016374547 0.006178124 -0.004887652 -0.007769981 -0.003652679 -0.002399669 0.007989000 -0.018120460 -0.003043256 0.005098594 -0.001763396 -0.002484491 0.004568308 -0.001166571 -0.007485554 0.000434290 -0.002144910 0.005242553 -0.002447543 0.018206055 0.000669385 -0.009778206 0.021001086 0.005450731 0.001140225 -0.000225864 -0.009619248 0.005265221 -0.004124603 -0.001975884 0.001051143 -0.005858493 -0.011747414 -0.000769742 -0.007894741 0.005614224 -0.007161608 -0.009113894 0.000050147 0.003392108 0.010468423 0.004191399 0.005202755 -0.009578181 0.001276835 0.050295258 -0.011614135 -0.003176260 -0.002592746 0.019546585 0.001909375 -0.007047472 0.005295077 -0.000114790 0.004524983 -0.003746630 -0.004517020 0.003123651 -0.000697804 -0.000300005 -0.000406523 -0.001704498 -0.004354866 -0.001317358 0.005788498 0.000583242 0.002831184 -0.003356734 0.003951275 0.001612567 0.000077444 -0.000058760 0.001539177 -0.006140423 -0.002153169 0.001199953 0.001805436 -0.002485467 0.006333131 0.000910340 -0.005325359 0.001305970 -0.001621368 0.006147643 -0.001969084 -0.001120075 0.001590698 0.002821634 -0.000667709 0.002132461 -0.006634114 0.004077108 0.001760235 -0.004321085 -0.003818666 -0.003333694 -0.001442032 -0.003167591 0.000301981 -0.002140845 -0.001497548 -0.000787591 -0.001145727 -0.000179116 -0.000469551 -0.001741608 -0.000598650 0.000574710 0.002770236 0.000441045 -0.002921407 -0.003164794 0.083488531 0.016207746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1296.15022161059 -1296.15022036942 0.000001241170 -1296.15022000111 0.000000368314 -1296.15037808021 -0.000158079100 -1296.15038247166 -0.000004391452 -1296.15035717091 0.000025300749 -1296.15038613662 -0.000028965710 -1296.15038782454 -0.000001687913 -1296.15038782513 -0.000000000598 -1296.15038782572 -0.000000000583 -1296.15038782586 -0.000000000143 -1296.15038782596 -0.000000000096 -1296.15038783 12 1.290050311288e+03 -8.166600151808e+03 3.008814721981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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 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0.081152 0.083293 0.089910 0.091434 0.096045 0.100099 0.102467 0.106918 0.111162 0.115052 0.115508 0.121339 0.126197 0.131017 0.132935 0.136778 0.138969 0.147308 0.148612 0.154157 0.157339 0.160191 0.167740 0.171381 0.177733 0.178598 0.182101 0.184540 0.190759 0.197979 0.201430 0.206125 0.210852 0.212109 0.225073 0.228718 0.236203 0.241806 0.243893 0.253530 0.259856 0.262102 0.267962 0.272723 0.276278 0.282941 0.287478 0.288320 0.297212 0.304969 0.310242 0.315704 0.319823 0.326272 0.332109 0.333742 0.336037 0.344653 0.347869 0.352104 0.353395 0.357344 0.361823 0.364380 0.371381 0.371703 0.377010 0.379779 0.382837 0.387158 0.392201 0.396524 0.402465 0.403120 0.413815 0.415808 0.421707 0.427599 0.435607 0.444651 0.448642 0.455457 0.460196 0.467536 0.474035 0.475674 0.489576 0.495727 0.499505 0.507544 0.520140 0.528976 0.534258 0.537829 0.546175 0.557238 0.560454 0.563548 0.568989 0.581202 0.591640 0.600322 0.601193 0.612524 0.621250 0.626781 0.634644 0.642122 0.648770 0.653318 0.674465 0.675539 0.683701 0.689161 0.698490 0.721194 0.729531 0.741451 0.744470 0.754441 0.774039 0.782898 0.796207 0.803351 0.829341 0.831162 0.856452 0.861178 0.882324 0.888482 0.896239 0.904341 0.921772 0.925703 0.929371 0.933917 0.935620 0.945125 0.954581 0.965866 0.990572 0.995219 1.006730 1.014711 1.033255 1.048329 1.063242 1.076973 1.087637 1.097677 1.103708 1.112190 1.126402 1.137722 1.143892 1.160797 1.176305 1.182625 1.194763 1.206723 1.221232 1.225720 1.241095 1.283855 1.301941 1.316675 1.328974 1.354430 1.392731 1.423828 1.437643 1.463963 1.482542 1.496610 1.547839 1.558202 1.600036 1.678352 1.760304 1.828498 22.268786 22.351749 22.365937 22.471073 22.517539 22.532946 22.549051 22.564312 22.577126 22.588362 22.613806 22.631734 22.640630 22.642685 22.681139 22.693295 22.699884 22.734456 22.747483 22.757753 22.795477 31.357278 31.570016 41.435288 41.459255 41.509745 41.567984 41.578848 29.116121 29.115139 29.116921 29.117025 29.117192 22.046911 22.044822 15.958021 15.960250 15.954251 15.954025 15.957893 15.953052 15.957833 15.953073 15.953955 15.953249 15.954441 15.953553 15.955087 15.953910 15.951820 15.954774 15.955224 15.955522 15.956113 15.955710 15.955989 2.488030 2.511632 2.422853 2.854184 2.814419 1.851455 1.627783 1.511002 1.559329 1.627458 1.569791 1.744743 1.649796 1.649347 1.634957 1.721070 1.481845 1.830988 1.656412 1.623975 1.493641 1.676541 1.765920 1.582805 1.361251 1.449459 1.883518 1.645139 1.338567 1.714627 1.681017 1.360753 1.450432 1.540718 1.415835 2.103933 2.042836 1.341861 1.510210 1.476317 1.263281 1.329993 1.401793 1.260610 1.345953 1.369157 1.328156 1.527659 1.470163 1.146668 1.660214 2.153969 1.269153 1.243946 1.224989 1.392550 1.439126 1.290027 1.380427 1.384168 1.525647 2.403330 1.683091 1.436030 2.378979 2.408198 2.382012 1.396256 1.192913 2.580555 1.720846 1.636972 2.499381 1.505291 2.261444 1.685449 1.447890 1.621005 1.793706 2.303159 1.590024 2.474809 1.297411 1.196952 1.265456 1.551173 1.627718 1.494100 1.660490 1.662522 1.346362 1.618078 1.559915 1.421352 1.464715 1.313778 1.446145 1.563787 1.549841 1.713045 1.457301 1.714075 1.505104 1.376992 1.532211 1.317153 2.037475 1.460052 1.581593 2.017769 1.281675 1.279785 1.787159 1.590488 1.544263 1.589467 1.330172 1.682905 1.608544 1.403312 1.510041 1.792693 1.466613 1.592862 1.507673 1.948091 1.513375 1.590865 1.408677 1.413927 1.551438 1.535538 1.762504 1.453883 1.530627 1.805167 1.698259 1.751591 1.954167 1.970635 1.910554 1.909371 1.604156 1.927372 2.143135 1.916498 2.025104 1.897235 2.096821 2.021108 1.620216 1.787093 1.822029 2.102636 1.756648 2.127766 2.140080 2.006235 2.107474 1.614746 2.024976 1.998284 1.861766 1.968432 2.039420 2.157500 2.030551 2.070456 2.532540 2.508615 1.986254 2.087890 2.388712 2.040206 2.240144 2.220728 2.158108 2.379257 2.116628 2.055328 2.066984 2.267823 2.335561 2.451487 2.001337 2.907410 2.597547 2.237193 3.129037 2.662140 2.537385 2.178491 2.367286 2.028843 2.226199 2.248965 2.562115 2.226347 2.504077 2.654928 2.354499 2.332504 2.258356 2.891837 2.417527 2.350784 2.486113 2.442920 2.404408 2.510788 2.781803 2.795550 2.744616 2.882288 2.686808 2.849587 2.963805 2.827365 2.897063 2.861677 2.885556 2.866394 2.905519 2.856423 2.886673 2.956426 2.884738 2.880064 2.957544 2.963423 2.748798 2.801113 2.750827 2.873204 2.720139 2.711642 2.738122 2.928742 2.812483 2.685203 2.611488 2.849059 2.815824 2.692308 2.809121 2.813982 3.077285 2.864450 2.854397 2.852849 2.871369 3.090586 3.909382 2.996064 3.168075 3.126425 3.025015 3.574062 4.821409 4.771707 4.268805 5.099220 5.360365 5.514421 57.407942 57.408575 57.404357 57.404353 57.406050 57.406695 57.406828 57.405577 57.405045 57.407629 57.390480 57.399244 57.397875 57.384545 57.399698 57.402974 57.402423 57.392712 57.404462 57.384140 57.387861 80.066503 80.072376 105.854977 105.851905 105.842876 105.838359 105.839392 1.290050311288D+03 PT21432.600S 2017-10-21T18:25:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O N N C 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 -0.233915 -0.416844 -0.205577 -0.193232 -0.197015 -0.180474 0.030713 0.178918 -0.010154 0.299931 0.262923 -0.745879 -0.762689 -0.192451 -0.409292 -0.435152 -0.388056 0.130783 -0.359588 -0.494286 0.465121 -0.265575 -0.232987 -0.355739 -0.569199 0.174522 0.336982 -0.372056 0.222526 0.220594 0.256308 0.234227 0.235847 0.229602 0.265317 0.251491 0.256955 0.241164 0.247715 0.253284 0.269704 0.272622 0.228909 0.228133 0.272353 0.289478 0.286978 0.377062 0.00000 -14.20050 -14.04270 -10.05534 -10.02617 -9.99627 -9.96877 -9.95570 -9.95149 -9.94650 -9.94559 -9.94205 -9.94011 -9.93879 -9.93629 -9.93615 -9.93071 -9.91613 -9.91375 -9.91355 -9.91325 -9.90711 -9.90521 -9.89570 -1.09680 -1.03209 -0.98997 -0.95239 -0.94106 -0.90381 -0.81725 -0.78720 -0.77407 -0.75927 -0.73271 -0.73089 -0.70653 -0.68111 -0.67499 -0.66183 -0.63777 -0.62648 -0.60757 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0.31982 0.32627 0.33211 0.33374 0.33604 0.34465 0.34787 0.35210 0.35340 0.35734 0.36182 0.36438 0.37138 0.37170 0.37701 0.37978 0.38284 0.38716 0.39220 0.39652 0.40246 0.40312 0.41381 0.41581 0.42171 0.42760 0.43561 0.44465 0.44864 0.45546 0.46020 0.46754 0.47403 0.47567 0.48958 0.49573 0.49950 0.50754 0.52014 0.52898 0.53426 0.53783 0.54617 0.55724 0.56045 0.56355 0.56899 0.58120 0.59164 0.60032 0.60119 0.61252 0.62125 0.62678 0.63464 0.64212 0.64877 0.65332 0.67446 0.67554 0.68370 0.68916 0.69849 0.72119 0.72953 0.74145 0.74447 0.75444 0.77404 0.78290 0.79621 0.80335 0.82934 0.83116 0.85645 0.86118 0.88232 0.88848 0.89624 0.90434 0.92177 0.92570 0.92937 0.93392 0.93562 0.94512 0.95458 0.96587 0.99057 0.99522 1.00673 1.01471 1.03325 1.04833 1.06324 1.07697 1.08764 1.09768 1.10371 1.11219 1.12640 1.13772 1.14389 1.16080 1.17630 1.18263 1.19476 1.20672 1.22123 1.22572 1.24110 1.28386 1.30194 1.31667 1.32897 1.35443 1.39273 1.42383 1.43764 1.46396 1.48254 1.49661 1.54784 1.55820 1.60004 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N N C 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 -0.259088 -0.411797 -0.232193 -0.218568 -0.222240 -0.163388 0.016558 0.142587 0.048057 0.277450 0.287950 -0.728559 -0.754530 -0.215054 -0.412038 -0.422086 -0.383427 0.123034 -0.346374 -0.490945 0.445668 -0.262335 -0.229799 -0.340729 -0.548076 0.188224 0.376273 -0.369120 0.220742 0.208070 0.256337 0.235510 0.229944 0.230899 0.262011 0.252325 0.260481 0.237324 0.242144 0.247661 0.266276 0.273699 0.226485 0.225391 0.267197 0.291327 0.289843 0.380881 0.00000 -2.83629001e+00 -5.71106206e-01 1.29411118e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2091 -1.4516 3.2893 8.0559 -206.8677 -152.5404 -159.3471 -11.9830 6.8152 5.3262 -33.9493 20.3780 13.5713 -11.9830 6.8152 5.3262 -377.2664 44.7833 19.9029 -59.2957 -69.4236 16.7466 6.1056 -19.0917 32.6104 9.5923 -12563.4888 -3545.9170 -1565.4145 -970.6918 691.3676 -617.3600 138.4399 196.6796 46.4617 -2292.1372 -1974.0010 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360.2350999999997 AuxInfo=1/0/N:12,13,22,23,16,17,28,24,19,20,14,15,25,21,27,10,11,18,26,8,9,6,7,2,3,4,5,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.1/rA:48OOO1O1O1NNCCC3C3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s1s6s8;s8;s6s10;s8;s8;s9;s6;s10;s11;s1;s14;s15;s18s19;s16;s17s22;s18;s21;s2s3s20;s7s25;s24s27;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s17;s19;s20;s20;s22;s23;s24;s25;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000194005 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2350999999997 0 1 AuxInfo=1/0/N:12,13,22,23,16,17,28,24,19,20,14,15,25,21,27,10,11,18,26,8,9,6,7,2,3,4,5,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.1/rA:48OOO1O1O1NNCCC3C3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s1s6s8;s8;s6s10;s8;s8;s9;s6;s10;s11;s1;s14;s15;s18s19;s16;s17s22;s18;s21;s2s3s20;s7s25;s24s27;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s17;s19;s20;s20;s22;s23;s24;s25;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15748.inp" -scrdir="/scratch/" chk=000194005-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 000194005 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 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000608 0.000086 0.091422 0.024808 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.913963e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2571.5846704986 320 752 320 100 100 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 0 360.2350999999997 AuxInfo=1/0/N:12,13,22,23,16,17,28,24,19,20,14,15,25,21,27,10,11,18,26,8,9,6,7,2,3,4,5,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.1/rA:48OOO1O1O1NNCCC3C3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s1s6s8;s8;s6s10;s8;s8;s9;s6;s10;s11;s1;s14;s15;s18s19;s16;s17s22;s18;s21;s2s3s20;s7s25;s24s27;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s17;s19;s20;s20;s22;s23;s24;s25;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.828072 0.000000 5.836131 2.322723 0.000000 6.349367 10.387937 8.962810 0.000000 6.374123 9.560223 8.586765 2.283671 0.000000 2.424590 4.892140 4.326241 8.226332 7.936517 0.000000 5.647245 9.473031 8.253908 1.294758 1.295557 7.407130 0.000000 2.504765 7.026507 6.711328 8.676913 8.400632 2.396276 7.860440 0.000000 1.572325 5.935078 5.446574 7.534750 7.162211 1.451398 6.659771 1.592708 0.000000 3.084241 6.899814 6.419024 9.425157 9.382100 2.318286 8.722947 1.532131 2.411216 0.000000 3.071989 5.671696 5.058996 9.190075 9.124978 1.419026 8.482051 2.402645 2.351257 1.418825 0.000000 2.754634 8.446212 7.971639 8.355631 8.241443 3.722396 7.633688 1.541627 2.613969 2.591939 3.689994 0.000000 3.871729 7.026395 7.221305 9.767069 9.184749 3.186399 8.826995 1.559187 2.579519 2.501674 3.260620 2.533906 0.000000 2.525405 5.735120 5.603371 7.280419 6.465545 2.478420 6.223838 2.642935 1.506634 3.768141 3.663095 3.436127 2.948073 0.000000 3.177063 3.754950 2.902491 7.957198 7.611407 1.467014 7.142537 3.825914 2.572226 3.717473 2.536204 5.073780 4.497866 3.062203 0.000000 4.251868 7.969618 7.473009 10.491113 10.608747 3.638596 9.878320 2.665469 3.787581 1.400036 2.444121 3.244879 3.359063 5.131340 4.950934 0.000000 4.242101 5.684988 4.937110 10.065452 10.146238 2.549270 9.447856 3.749058 3.714818 2.468926 1.408270 4.950154 4.483556 4.973899 3.104919 2.863688 0.000000 1.376493 7.110776 5.999620 5.013565 5.016795 3.426446 4.272203 3.724153 2.582538 4.452824 4.320677 3.761402 4.927609 2.854926 3.728094 5.624029 5.417734 0.000000 2.846862 6.188929 5.884087 6.141978 5.142766 3.500955 5.008371 3.777712 2.539001 4.928937 4.771715 4.206743 4.209652 1.364402 3.710334 6.282953 6.031246 2.477359 0.000000 4.592850 2.407096 2.474634 9.179167 8.580972 2.492659 8.282337 4.684625 3.637875 4.531833 3.325308 6.105161 4.898281 3.781271 1.547582 5.673478 3.613815 5.132684 4.519012 0.000000 2.456822 6.856929 6.058138 4.811164 4.180945 3.912996 3.778213 4.268048 2.985825 5.261282 5.081158 4.406202 5.110902 2.470085 4.011926 6.548064 6.255755 1.432597 1.459572 5.150171 0.000000 5.158086 7.990881 7.399062 11.271959 11.509450 4.208828 10.726893 3.914202 4.755649 2.432428 2.805132 4.617011 4.552216 6.142855 5.268896 1.422306 2.467883 6.506416 7.294615 5.854586 7.502960 0.000000 5.147676 6.953905 6.256290 11.074407 11.295907 3.784111 10.528571 4.322159 4.718865 2.812561 2.419075 5.305308 4.998717 6.069925 4.511053 2.458029 1.419185 6.413404 7.180914 4.975132 7.371886 1.413469 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7.869934 8.096848 10.653202 10.156423 4.031316 9.758749 2.183758 3.530894 2.736347 3.760081 2.796671 1.103723 4.036400 5.400973 3.120309 4.812334 5.805939 5.268121 5.758533 6.101718 4.321717 5.022085 6.963971 7.451748 7.273410 8.362121 8.164447 3.222468 2.529645 3.779929 0.000000 4.132172 7.384624 7.686380 9.520146 8.749637 3.819654 8.511649 2.214085 2.917922 3.480057 4.183272 2.751195 1.105239 2.766935 5.001136 4.375179 5.475800 4.950118 3.842428 5.387764 4.873138 5.624892 6.073327 6.250173 6.130342 6.842973 7.198206 7.264586 2.578510 2.996208 3.797355 1.786668 0.000000 4.269728 6.136028 6.564457 10.155480 9.476962 2.926319 9.174267 2.218633 2.773024 2.742410 3.067888 3.508839 1.105026 3.022931 4.057712 3.658224 4.144730 5.305677 4.365533 4.140574 5.397508 4.598500 4.788374 6.603950 6.755006 5.639149 7.793892 7.744230 3.811384 3.765223 4.377994 1.783838 1.801061 0.000000 3.519350 5.528536 5.837194 8.251847 7.253489 2.881765 7.141103 2.930352 2.208056 4.033762 3.959392 3.888428 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3.626702 4.783910 3.805389 6.051726 4.563018 3.378270 2.202126 5.991379 4.347703 5.268632 4.125840 1.103584 5.028786 6.359686 5.653041 6.452359 6.068559 2.149184 7.103784 7.284384 6.225690 6.788819 6.476745 5.476374 4.877281 3.741917 3.086493 2.506630 3.106257 6.841102 4.107777 4.436771 0.000000 5.052501 2.787317 3.055405 10.104878 9.596610 2.697927 9.241966 4.714710 3.998427 4.277738 3.056975 6.214562 4.819143 4.384366 2.190378 5.229772 3.048301 5.813633 5.324453 1.107825 5.987770 5.228861 4.284340 6.832617 7.133189 2.132595 7.967905 7.848836 6.681095 6.828683 6.521415 5.517216 5.477631 3.964368 4.241470 3.095377 2.595792 6.215943 2.610414 5.875747 1.768373 0.000000 6.130644 8.970153 8.385991 12.161942 12.487620 5.302658 11.668271 4.834260 5.795334 3.425903 3.900077 5.353214 5.386656 7.179557 6.351176 2.185732 3.455151 7.472744 8.331210 6.899066 8.513519 1.095001 2.176790 7.987061 9.842773 8.048597 10.216361 9.386028 6.443317 5.074146 5.308710 4.981589 6.444574 5.483921 7.352262 7.248137 6.206265 2.519629 4.354761 9.293292 7.407032 6.214859 0.000000 6.117033 7.284729 6.537169 11.838431 12.139939 4.704253 11.346261 5.416077 5.743903 3.908350 3.413637 6.384420 6.048314 7.071147 5.219570 3.448511 2.174812 7.331089 8.156832 5.546702 8.310634 2.175123 1.095823 7.823589 9.576996 6.360430 9.938747 9.152858 7.399396 6.501799 6.283114 6.034228 7.130271 5.766016 7.266022 6.246053 4.798431 4.352713 2.506020 9.096089 6.314234 4.768789 2.500842 0.000000 2.589248 8.455317 6.877975 4.857664 5.789099 4.655540 4.671125 4.902775 4.148096 5.151692 5.061497 4.641996 6.373745 4.887817 4.927101 5.961488 5.815069 2.168443 4.645310 6.467961 3.458894 6.607782 6.539696 1.093447 3.935013 7.150524 3.436627 2.181288 4.814806 5.567819 3.789433 7.046579 6.600006 6.834830 5.961776 4.561042 4.742073 6.368679 6.117549 5.606178 6.888450 7.000444 7.412028 7.305951 0.000000 4.635224 7.745620 7.098733 3.966797 2.420759 5.904005 2.680650 6.321536 5.060422 7.408051 7.175179 6.366052 6.926817 4.146551 5.707553 8.711937 8.307963 3.454331 2.790307 6.579335 2.188029 9.677196 9.493298 3.935834 1.094354 7.017801 2.166158 3.450308 5.725532 7.403160 6.331559 7.939337 6.460477 7.154407 4.859151 4.674397 6.258614 9.108317 8.415651 2.573427 6.297186 7.563868 10.695931 10.402559 5.029101 0.000000 4.567630 9.547060 7.921732 2.430529 3.977133 6.607679 2.690327 6.991104 5.995927 7.506416 7.324577 6.642462 8.299109 6.197854 6.533579 8.432870 8.111444 3.444596 5.400763 7.956889 3.942307 9.125494 8.977021 2.183743 3.446853 8.344887 2.172048 1.092930 6.465171 7.613375 5.906924 9.088619 8.271856 8.740062 7.275889 5.813501 6.409428 8.804986 8.247999 6.025538 8.256175 8.721277 9.952806 9.712692 2.544900 4.331976 0.000000 7.561806 0.996330 2.400343 10.663718 9.861268 5.731024 9.798814 7.937693 6.786394 7.774802 6.497138 9.333207 8.000542 6.582160 4.486382 8.827139 6.409545 7.747430 6.918324 3.275470 7.481541 8.775162 7.663044 8.588591 8.116791 1.970272 8.913435 9.141716 9.551763 10.115144 9.572964 8.851034 8.352219 7.124627 6.434344 4.643853 4.649709 9.819184 5.609854 7.048029 3.476687 3.652519 9.736809 7.904681 8.988435 8.215499 9.927357 0.000000 C21H20N2O5 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 0 360.2350999999997 AuxInfo=1/0/N:12,13,22,23,16,17,28,24,19,20,14,15,25,21,27,10,11,18,26,8,9,6,7,2,3,4,5,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.1/rA:48OOO1O1O1NNCCC3C3CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s1s6s8;s8;s6s10;s8;s8;s9;s6;s10;s11;s1;s14;s15;s18s19;s16;s17s22;s18;s21;s2s3s20;s7s25;s24s27;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s17;s19;s20;s20;s22;s23;s24;s25;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2329691 0.1106953 0.0889541 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= 21736 NPrTT= 112276 LenC2= 18164 LenP2D= 56264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.22D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 303 303 303 304 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1295.52765283487 -1295.66723391900 -0.139581084132 -1283.58307785911 12.084156059889 -1295.73922485630 -12.156146997184 -1294.70508941585 1.034135440451 -1296.07872824104 -1.373638825192 -1296.11037286701 -0.031644625969 -1296.14619368116 -0.035820814155 -1296.14864060674 -0.002446925574 -1296.15007452030 -0.001433913563 -1296.15029571845 -0.000221198145 -1296.15033099601 -0.000035277561 -1296.15033579856 -0.000004802557 -1296.15034157331 -0.000005774751 -1296.15033460369 0.000006969628 -1296.15034877361 -0.000014169919 -1296.15034925439 -0.000000480787 -1296.15034950004 -0.000000245645 -1296.15034950536 -0.000000005321 -1296.15034950568 -0.000000000324 -1296.15034950573 -0.000000000047 -1296.15034950569 0.000000000041 -1296.15034951 22 1.290050584607e+03 -8.166600738111e+03 3.008815133500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 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= 939523292 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= 720000000 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= 2.20D-14 1.00D-09 XBig12= 1.32D+03 2.24D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 3.48D+02 4.56D+00. 144 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.73D+00 1.41D-01. 144 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.68D-03 5.51D-03. 108 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 4.02D-07 6.41D-05. 24 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 4.80D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.56D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 711 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.114 34.508 223.866 5.182 12.640 225.018 778.450 88.622 398.621 -4.584 59.118 514.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10428.700S 2017-10-21T19:08:56.000+02:00 -18.82561 -18.81135 -18.78865 -18.78838 -18.78347 -14.20049 -14.04269 -10.05534 -10.02616 -9.99625 -9.96876 -9.95570 -9.95149 -9.94650 -9.94558 -9.94204 -9.94010 -9.93878 -9.93627 -9.93615 -9.93069 -9.91614 -9.91375 -9.91355 -9.91325 -9.90711 -9.90521 -9.89570 -1.09679 -1.03209 -0.98997 -0.95239 -0.94105 -0.90381 -0.81725 -0.78721 -0.77406 -0.75926 -0.73271 -0.73089 -0.70652 -0.68111 -0.67499 -0.66182 -0.63777 -0.62648 -0.60757 -0.59427 -0.57956 -0.56364 -0.55594 -0.53612 -0.52187 -0.50804 -0.49766 -0.48916 -0.47939 -0.46800 -0.45832 -0.45599 -0.44934 -0.44296 -0.44007 -0.42985 -0.42607 -0.41674 -0.41178 -0.40878 -0.40258 -0.40028 -0.39776 -0.39099 -0.38599 -0.38216 -0.37652 -0.37431 -0.36777 -0.35250 -0.35004 -0.34942 -0.34340 -0.34025 -0.33015 -0.32870 -0.32187 -0.31673 -0.31190 -0.29911 -0.29789 -0.29176 -0.28932 -0.27249 -0.25790 -0.24954 -0.24745 -0.24205 -0.23088 -0.22785 -0.21523 -0.18807 -0.12723 -0.09356 -0.06785 -0.04727 -0.04520 -0.03405 -0.00975 0.01197 0.02615 0.06321 0.06742 0.07140 0.08115 0.08329 0.08992 0.09142 0.09604 0.10010 0.10247 0.10692 0.11116 0.11505 0.11550 0.12135 0.12620 0.13102 0.13294 0.13679 0.13897 0.14731 0.14860 0.15416 0.15736 0.16019 0.16773 0.17141 0.17774 0.17860 0.18211 0.18454 0.19077 0.19797 0.20144 0.20613 0.21088 0.21212 0.22509 0.22874 0.23621 0.24180 0.24389 0.25355 0.25986 0.26208 0.26794 0.27275 0.27630 0.28297 0.28748 0.28831 0.29726 0.30501 0.31024 0.31571 0.31981 0.32627 0.33211 0.33375 0.33606 0.34467 0.34789 0.35209 0.35342 0.35735 0.36185 0.36439 0.37138 0.37173 0.37703 0.37979 0.38286 0.38718 0.39216 0.39652 0.40248 0.40311 0.41381 0.41579 0.42174 0.42761 0.43563 0.44463 0.44862 0.45545 0.46024 0.46752 0.47403 0.47568 0.48960 0.49573 0.49952 0.50763 0.52021 0.52901 0.53433 0.53785 0.54623 0.55726 0.56054 0.56354 0.56900 0.58123 0.59173 0.60033 0.60121 0.61252 0.62125 0.62680 0.63465 0.64215 0.64876 0.65336 0.67448 0.67557 0.68372 0.68915 0.69853 0.72121 0.72952 0.74148 0.74447 0.75445 0.77406 0.78290 0.79621 0.80337 0.82933 0.83116 0.85647 0.86118 0.88235 0.88849 0.89625 0.90435 0.92177 0.92570 0.92937 0.93391 0.93565 0.94512 0.95457 0.96586 0.99057 0.99521 1.00674 1.01470 1.03326 1.04829 1.06324 1.07695 1.08765 1.09770 1.10370 1.11221 1.12640 1.13775 1.14389 1.16078 1.17631 1.18264 1.19475 1.20673 1.22125 1.22574 1.24114 1.28386 1.30197 1.31665 1.32899 1.35443 1.39270 1.42383 1.43765 1.46397 1.48255 1.49665 1.54784 1.55821 1.60002 1.67834 1.76032 1.82851 22.26879 22.35175 22.36593 22.47108 22.51754 22.53296 22.54905 22.56432 22.57712 22.58836 22.61381 22.63173 22.64064 22.64269 22.68114 22.69330 22.69989 22.73446 22.74749 22.75776 22.79547 31.35729 31.57002 41.43529 41.45926 41.50974 41.56799 41.57885 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 N N C 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 -0.259391 -0.411808 -0.232192 -0.218568 -0.222237 -0.163324 0.016616 0.142352 0.048430 0.277303 0.288098 -0.728696 -0.754326 -0.214913 -0.411863 -0.422141 -0.383602 0.123726 -0.346441 -0.490975 0.445731 -0.262341 -0.229770 -0.341201 -0.548087 0.188241 0.376058 -0.369005 0.220752 0.208098 0.256358 0.235494 0.229890 0.230887 0.261927 0.252250 0.260470 0.237344 0.242159 0.247679 0.266275 0.273679 0.226492 0.225369 0.267188 0.291323 0.289817 0.380877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.259391 -0.030932 -0.232192 -0.218568 -0.222237 -0.163324 0.016616 0.142352 0.048430 0.277303 0.288098 -0.043489 -0.058054 0.047014 0.100857 -0.184797 -0.141442 0.123726 -0.098762 0.048979 0.445731 -0.035849 -0.004401 -0.074013 -0.256764 0.188241 0.376058 -0.079188 0.00000 -2.94670503e+00 -1.76631428e-01 1.15441420e+00 4.10113914e+02 3.45081914e+01 2.23866027e+02 5.18198269e+00 1.26402204e+01 2.25017806e+02 -7.6447 -0.0002 0.0004 0.0006 1.9331 4.9172 10.5530 11.7002 26.4583 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 10.3999 11.5833 26.3051 26.7582 41.7363 59.4463 80.4437 91.8013 103.3487 114.5417 141.9689 154.2569 174.2934 187.0798 203.9576 213.6303 235.2088 252.6648 257.0662 270.4867 294.6207 306.0751 314.0277 327.3559 354.4977 386.3666 400.6945 411.0365 437.7941 444.9053 469.2599 480.6931 509.7648 515.7108 524.5725 542.1439 545.3158 553.1366 556.0252 572.9641 605.3088 616.5465 637.9598 649.5693 657.4823 688.2165 694.7176 738.5643 741.5608 750.6715 751.2133 759.4216 768.0905 786.7975 795.4953 833.5054 845.4774 854.2101 879.3406 889.1223 922.1753 930.4758 931.3013 937.7787 944.8917 971.6980 980.4246 983.7179 986.5276 1008.3272 1019.9384 1031.9278 1051.5143 1068.6853 1081.1154 1084.9974 1112.0155 1120.7004 1146.3352 1149.3164 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