Gaussian 09 GINC-KIMIK2028 CBGUSER 000127767 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.1510999999998 0 1 AuxInfo=1/0/N:24,20,23,22,21,13,14,11,19,15,12,17,16,18,10,9,8,7,3,2,6,4,5,1/CRV:2.3,5.3/rA:49OOOOOOOOONCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s2s11;s10;s1s11;s3s13;s4s12;s6s15;s1s5s16;s7s17;s13;s19s20;s8s14;s9s21;s5;s11;s12;s13;s14;s10;s15;s16;s17;s18;s19;s20;s22;s22;s2;s23;s23;s3;s4;s6;s7;s8;s24;s24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1981.inp" -scrdir="/scratch/" chk=000127767.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 24 14 18 12 38 15 41 16 42 18 24 17 43 19 44 22 45 23 49 11 13 29 12 14 25 16 26 15 20 27 22 28 17 30 18 31 19 32 33 21 34 21 35 23 36 37 39 40 46 47 48 1.4329 1.4263 1.4273 0.9722 1.4296 0.9724 1.4275 0.9724 1.4267 1.4193 1.426 0.9723 1.4277 0.9724 1.4153 0.9723 1.4144 0.9727 1.4692 1.4669 1.0199 1.541 1.5445 1.0948 1.5309 1.0975 1.5436 1.5075 1.0886 1.53 1.085 1.5348 1.0979 1.5301 1.0964 1.538 1.0971 1.0962 1.5127 1.0971 1.345 1.0877 1.5029 1.0921 1.0947 1.0952 1.0948 1.094 1.0936 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 15 16 18 17 19 22 23 11 11 13 10 10 10 12 12 14 2 2 2 11 11 16 10 10 10 15 15 20 1 1 1 11 11 22 3 3 3 13 13 17 4 4 4 12 12 18 6 6 6 15 15 19 1 1 1 5 5 16 7 7 7 17 17 21 13 13 21 19 19 20 8 8 8 14 14 36 9 9 9 21 21 39 5 5 5 46 46 47 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 38 41 42 24 43 44 45 49 13 29 29 12 14 25 14 25 25 11 16 26 16 26 26 15 20 27 20 27 27 11 22 28 22 28 28 13 17 30 17 30 30 12 18 31 18 31 31 15 19 32 19 32 32 5 16 33 16 33 33 17 21 34 21 34 34 21 35 35 20 23 23 14 36 37 36 37 37 21 39 40 39 40 40 46 47 48 47 48 48 114.9858 107.6376 107.5544 107.4886 111.3424 107.6578 107.5911 107.7084 107.7921 110.6522 109.5901 109.3222 109.2638 108.5444 110.523 112.6804 106.1255 109.6973 109.7299 108.3073 106.6476 112.4731 109.7632 109.7409 110.667 109.3658 113.7473 112.7125 102.1388 108.0954 111.9679 110.9529 103.5662 113.4686 115.0754 100.9246 109.3695 109.8869 105.9214 113.0752 109.0281 109.306 109.8643 108.7612 107.1343 111.0079 110.9816 108.9857 109.9889 108.4596 107.416 112.4493 108.7716 109.6303 110.38 110.756 109.9167 108.4715 107.6155 109.6333 108.3906 108.9184 107.588 113.8157 109.4492 108.5009 124.781 117.4103 117.6316 122.3307 116.4913 121.1664 108.4935 107.5257 108.4806 113.3407 110.8411 108.0085 109.6261 108.3701 108.4453 112.6672 110.1429 107.4736 111.0486 108.113 110.9626 108.0023 110.2841 108.3164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 14 14 14 38 38 38 41 41 41 42 42 42 24 24 24 18 18 18 43 43 43 44 44 44 45 45 45 49 49 49 13 13 13 29 29 29 11 11 11 29 29 29 10 10 10 14 14 14 25 25 25 10 10 10 12 12 12 25 25 25 2 2 2 11 11 11 26 26 26 10 10 10 20 20 20 27 27 27 10 10 15 15 27 27 1 1 1 11 11 11 28 28 28 3 3 3 13 13 13 30 30 30 4 4 4 12 12 12 31 31 31 6 6 6 15 15 15 32 32 32 7 7 17 17 34 34 13 13 35 35 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 14 14 14 18 18 18 12 12 12 15 15 15 16 16 16 18 18 18 24 24 24 17 17 17 19 19 19 22 22 22 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 11 22 28 5 16 33 11 16 26 13 17 30 12 18 31 1 16 33 46 47 48 15 19 32 17 21 34 14 36 37 21 39 40 12 14 25 12 14 25 15 20 27 15 20 27 2 16 26 2 16 26 2 16 26 1 22 28 1 22 28 1 22 28 4 18 31 4 18 31 4 18 31 3 17 30 3 17 30 3 17 30 21 35 21 35 21 35 8 36 37 8 36 37 8 36 37 6 19 32 6 19 32 6 19 32 1 5 33 1 5 33 1 5 33 7 21 34 7 21 34 7 21 34 20 23 20 23 20 23 19 23 19 23 9 39 40 9 39 40 -56.0431 71.8575 179.3848 -179.0491 60.8025 -60.4958 60.0767 -176.803 -58.7511 178.3589 -56.9625 60.9935 -59.3246 178.9878 61.3251 58.4857 179.9982 -61.4638 -67.2889 174.3975 55.7512 -175.2982 61.3478 -57.0703 62.2161 -173.4663 -56.0448 -59.6342 63.3038 179.8794 -61.728 61.6072 177.9845 179.0944 -57.671 62.6722 -60.2771 62.9575 -176.6993 175.689 -59.5611 61.3908 54.9012 179.6511 -59.3971 -162.7487 76.6217 -45.86 76.5081 -44.1215 -166.6032 -43.5638 -164.1933 73.325 -74.7088 158.7429 43.1955 46.4453 -80.103 164.3496 164.4367 37.8884 -77.6589 166.5274 -73.1369 48.2299 -72.0281 48.3075 169.6744 50.4662 170.8019 -67.8313 -152.8111 84.3892 -37.418 84.3632 -38.4364 -160.2437 -31.3864 -154.1861 84.0067 -112.8063 72.1596 10.7441 -164.29 122.8667 -52.1674 52.4549 -66.8961 171.4655 179.5363 60.1853 -61.4531 -56.7971 -176.1481 62.2135 170.2775 -68.7348 52.8894 -67.2107 53.7769 175.4012 54.4403 175.4279 -62.9478 65.5433 -55.738 -172.9914 -55.4444 -176.7257 66.0209 -177.9752 60.7435 -56.5098 -156.7577 81.8953 -39.6859 81.3818 -39.9652 -161.5464 -39.7521 -161.0991 77.3197 -108.5714 72.6594 12.4814 -166.2879 134.5875 -44.1817 2.4859 -178.8015 177.5099 -3.7774 -60.8923 178.3421 58.3561 120.3231 -0.4425 -120.4285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 16308 LenP2D= 50579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.10D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00251 0.00299 0.00475 0.00516 0.00683 0.00715 0.00750 0.00850 0.00906 0.01028 0.01166 0.01229 0.01310 0.01338 0.01383 0.01431 0.01463 0.01554 0.01650 0.01857 0.02338 0.03291 0.03559 0.03580 0.04154 0.04217 0.04551 0.04681 0.04885 0.04982 0.05086 0.05281 0.05365 0.05584 0.05750 0.05848 0.05889 0.05991 0.06277 0.06412 0.06551 0.06773 0.06916 0.06955 0.07146 0.07351 0.07454 0.07507 0.07615 0.07886 0.08548 0.09336 0.10204 0.10524 0.10734 0.11508 0.11549 0.11833 0.12417 0.13244 0.13737 0.13908 0.14636 0.15098 0.15457 0.15799 0.15808 0.15900 0.15970 0.16008 0.16187 0.16363 0.16446 0.16503 0.17159 0.17533 0.18431 0.18722 0.18885 0.19420 0.20168 0.20812 0.21491 0.22016 0.22224 0.23306 0.23789 0.25139 0.25352 0.27030 0.27614 0.28156 0.28505 0.28847 0.29208 0.29593 0.30159 0.30505 0.31723 0.32479 0.33298 0.33806 0.33954 0.34051 0.34060 0.34099 0.34122 0.34198 0.34270 0.34277 0.34339 0.34362 0.34401 0.34441 0.34782 0.35019 0.35135 0.35499 0.36647 0.37890 0.39503 0.40917 0.41363 0.41708 0.42169 0.42414 0.43058 0.43234 0.43848 0.44414 0.45402 0.51167 0.52115 0.52624 0.52781 0.52971 0.53007 0.53316 0.53724 0.54736 RFO step: Lambda=-1.11142198D-07. 1 2 0.00076145 0.00000057 0.00000051 0.00000006 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 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 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0.00012 0.00009 0.00008 0.00002 -0.00001 -0.00002 0.00029 0.00025 0.00024 -0.00048 -0.00037 -0.00068 -0.00040 -0.00029 -0.00060 -0.00064 -0.00053 -0.00084 0.00018 0.00017 0.00042 0.00017 0.00016 0.00041 0.00019 0.00018 0.00043 -0.00021 -0.00005 -0.00008 0.00008 -0.00028 -0.00012 -0.00009 -0.00026 -0.00002 -0.00019 0.00154 0.00151 0.00147 0.00171 0.00167 0.00163 2.82524 2.79136 2.78570 1.86908 2.77738 1.88927 2.76680 1.87942 2.71746 2.78135 2.78092 1.87196 2.86830 1.87704 2.77818 1.87863 2.78593 1.88044 2.78150 2.78740 1.94852 2.94292 2.94926 2.10513 2.91148 2.09304 2.95868 2.87585 2.09704 2.91277 2.08724 2.91802 2.08254 2.91424 2.09358 2.92593 2.10235 2.10080 2.85448 2.09865 2.57018 2.07562 2.87027 2.09084 2.08727 2.09709 2.09252 2.08499 2.07924 2.09525 1.98960 1.90321 1.88065 1.86849 2.00040 1.92225 1.90741 1.85846 1.88286 2.08346 1.98663 1.99251 1.87203 2.01388 1.89146 1.94890 1.87904 1.85386 1.96147 1.83385 1.94096 1.96374 1.87773 1.88563 2.00427 1.88786 1.88753 1.96257 1.83540 1.88076 1.94259 1.91156 1.78692 2.02644 1.91091 1.86866 1.94721 1.91634 1.84696 1.95180 1.90172 1.89612 1.87133 1.93419 1.92803 1.94850 1.89806 1.88387 1.85328 1.93221 1.93059 1.94387 1.89808 1.90531 1.86824 1.96910 1.91010 1.84106 1.94343 1.93054 1.90374 1.84043 1.87539 1.98105 1.93247 1.92553 2.18966 2.00564 2.08578 2.10898 2.02448 2.14937 1.91914 1.93869 1.84272 1.94849 1.91604 1.89561 1.95810 1.93418 1.82292 1.91990 1.94301 1.88252 1.93120 1.84379 1.92842 1.92686 1.91871 1.91371 -0.95881 1.30570 -2.99883 2.98575 0.96830 -1.18911 1.23407 -2.90816 -0.87229 -1.40922 0.76475 2.80803 2.66507 0.53459 -1.55248 1.07097 -3.11103 -1.01605 -1.16955 3.02805 0.95959 3.08807 0.97574 -1.13862 1.30150 -2.84827 -0.79425 -0.71601 1.44971 -2.78182 -0.54414 1.60944 -2.65091 3.11700 -0.98239 1.09290 -0.72897 1.45482 -2.75307 1.68101 -2.39451 -0.36211 -0.75397 1.45369 -2.79710 -2.86527 1.35201 -0.72288 1.19551 -0.87040 -2.94529 -0.83296 -2.89887 1.30943 -1.24558 2.83507 0.71732 0.89787 -1.30467 2.86077 2.94162 0.73908 -1.37866 2.88742 -1.27425 0.80244 -1.25627 0.86525 2.94194 0.81400 2.93552 -1.27098 -2.63202 1.49719 -0.59915 1.48245 -0.67152 -2.76786 -0.55945 -2.71342 1.47342 -2.00516 1.06607 0.22657 -2.98539 2.24125 -0.97071 0.97531 -1.18471 2.99534 -3.08981 1.03335 -1.06979 -0.94971 -3.10974 1.07031 2.99277 -1.18561 0.91481 -1.11911 0.98569 3.08611 0.98051 3.08531 -1.09745 1.17914 -0.85453 -2.95798 -0.90559 -2.93926 1.24048 -2.99068 1.25883 -0.84462 -3.00764 1.22927 -0.94744 1.21776 -0.82851 -3.00522 -0.87839 -2.92467 1.18181 -1.70460 1.40906 0.37824 -2.79129 2.55868 -0.61085 -0.07766 3.09393 3.13727 0.02567 -0.62130 -2.78287 1.41456 2.49164 0.33007 -1.75569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.004082 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.188641e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 24 14 18 12 38 15 41 16 42 18 24 17 43 19 44 22 45 23 49 11 13 29 12 14 25 16 26 15 20 27 22 28 17 30 18 31 19 32 33 21 34 21 35 23 36 37 39 40 46 47 48 1.4949 1.4769 1.4742 0.9891 1.4697 0.9998 1.4641 0.9946 1.4382 1.4719 1.4715 0.9906 1.518 0.9933 1.4702 0.9941 1.4742 0.9951 1.4718 1.4749 1.0311 1.5573 1.5608 1.114 1.5407 1.1076 1.5657 1.5218 1.1097 1.5414 1.1045 1.5441 1.102 1.5422 1.1079 1.5484 1.1125 1.1117 1.5105 1.1105 1.3601 1.0984 1.5188 1.1064 1.1045 1.1097 1.1073 1.1033 1.1003 1.1088 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 12 15 16 18 17 19 22 23 11 11 13 10 10 10 12 12 14 2 2 2 11 11 16 10 10 10 15 15 20 1 1 1 11 11 22 3 3 3 13 13 17 4 4 4 12 12 18 6 6 6 15 15 19 1 1 1 5 5 16 7 7 7 17 17 21 13 13 21 19 19 20 8 8 8 14 14 36 9 9 9 21 21 39 5 5 5 46 46 47 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 38 41 42 24 43 44 45 49 13 29 29 12 14 25 14 25 25 11 16 26 16 26 26 15 20 27 20 27 27 11 22 28 22 28 28 13 17 30 17 30 30 12 18 31 18 31 31 15 19 32 19 32 32 5 16 33 16 33 33 17 21 34 21 34 34 21 35 35 20 23 23 14 36 37 36 37 37 21 39 40 39 40 40 46 47 48 47 48 48 114.0054 109.048 107.7587 107.0629 114.6138 110.1437 109.2855 106.4771 107.8817 119.3843 113.8457 114.1746 107.2604 115.3773 108.3834 111.6613 107.6602 106.22 112.3851 105.0756 111.2055 112.5122 107.5882 108.0367 114.8299 108.1809 108.1452 112.4481 105.1574 107.7543 111.2951 109.5291 102.396 116.0965 109.4814 107.0744 111.5701 109.8023 105.8301 111.8277 108.9512 108.6374 107.2231 110.8224 110.4773 111.6386 108.7428 107.9328 106.184 110.7105 110.6125 111.3737 108.7538 109.1667 107.0494 112.831 109.4451 105.4736 111.342 110.6097 109.0676 105.4521 107.4434 113.507 110.7248 110.3335 125.4597 114.9183 119.5018 120.8335 115.9928 123.1529 109.9622 111.0761 105.5756 111.6402 109.7762 108.6185 112.1884 110.8192 104.4518 110.0047 111.3239 107.8587 110.6487 105.64 110.4878 110.4014 109.9375 109.6473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 14 14 14 38 38 38 41 41 41 42 42 42 24 24 24 18 18 18 43 43 43 44 44 44 45 45 45 49 49 49 13 13 13 29 29 29 11 11 11 29 29 29 10 10 10 14 14 14 25 25 25 10 10 10 12 12 12 25 25 25 2 2 2 11 11 11 26 26 26 10 10 10 20 20 20 27 27 27 10 10 15 15 27 27 1 1 1 11 11 11 28 28 28 3 3 3 13 13 13 30 30 30 4 4 4 12 12 12 31 31 31 6 6 6 15 15 15 32 32 32 7 7 17 17 34 34 13 13 35 35 19 19 19 20 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 14 14 14 18 18 18 12 12 12 15 15 15 16 16 16 18 18 18 24 24 24 17 17 17 19 19 19 22 22 22 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 11 22 28 5 16 33 11 16 26 13 17 30 12 18 31 1 16 33 46 47 48 15 19 32 17 21 34 14 36 37 21 39 40 12 14 25 12 14 25 15 20 27 15 20 27 2 16 26 2 16 26 2 16 26 1 22 28 1 22 28 1 22 28 4 18 31 4 18 31 4 18 31 3 17 30 3 17 30 3 17 30 21 35 21 35 21 35 8 36 37 8 36 37 8 36 37 6 19 32 6 19 32 6 19 32 1 5 33 1 5 33 1 5 33 7 21 34 7 21 34 7 21 34 20 23 20 23 20 23 19 23 19 23 9 39 40 9 39 -54.9375 74.794 -171.8196 171.0552 55.4676 -68.1505 70.7686 -166.5624 -49.9174 -80.7667 43.7946 160.8689 152.707 30.6384 -88.9429 61.3431 -178.2584 -58.2389 -66.9249 173.5798 55.0682 176.9015 55.8752 -65.2701 74.6904 -163.075 -45.381 -40.9674 83.1203 -159.3232 -31.0623 92.3288 -151.7706 178.563 -56.324 62.5854 -41.7304 83.3826 -157.708 96.347 -137.1542 -20.7063 -43.2352 83.2636 -160.2884 -164.1876 77.4404 -41.4402 68.4906 -49.8815 -168.7621 -47.7322 -166.1042 75.0152 -71.3454 162.4667 41.1295 51.4578 -74.7302 163.9326 168.5543 42.3663 -78.9709 165.4211 -73.0216 45.9518 -71.992 49.5653 168.5387 46.6259 168.1832 -72.8434 -150.7753 85.8054 -34.2953 84.9507 -38.4686 -158.5693 -32.0339 -155.4532 84.4461 -114.9018 61.0701 12.9713 -171.0569 128.3972 -55.631 55.9169 -67.8428 171.6497 -177.0112 59.2292 -61.2783 -54.4003 -178.16 61.3325 171.4662 -67.9353 52.4102 -64.1216 56.4769 176.8224 56.1627 176.7612 -62.8934 67.5874 -48.9402 -169.4409 -51.8632 -168.3908 71.1085 -171.3167 72.1557 -48.345 -172.3356 70.4222 -54.3085 69.7629 -47.4793 -172.21 -50.3391 -167.5813 67.688 -97.6541 80.7359 21.676 -159.934 146.6172 -34.9927 -4.4446 177.2839 179.7531 1.4816 -35.686 -159.533 80.9643 142.6628 18.8158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1510999999998 AuxInfo=1/0/N:24,20,23,22,21,13,14,11,19,15,12,17,16,18,10,9,8,7,3,2,6,4,5,1/CRV:2.3,5.3/rA:49OOOOOOOOONCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s2s11;s10;s1s11;s3s13;s4s12;s6s15;s1s5s16;s7s17;s13;s19s20;s8s14;s9s21;s5;s11;s12;s13;s14;s10;s15;s16;s17;s18;s19;s20;s22;s22;s2;s23;s23;s3;s4;s6;s7;s8;s24;s24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.593104 0.000000 5.280736 7.206526 0.000000 2.887246 3.639989 5.891962 0.000000 2.342426 4.294736 7.158797 2.749190 0.000000 6.019877 6.159883 3.667072 5.079314 7.446019 0.000000 7.413160 8.194889 2.961173 7.755012 9.437921 3.603678 0.000000 2.758633 4.418872 6.447714 5.506008 4.402101 7.731477 8.145422 0.000000 7.915669 7.936689 4.953227 8.736335 10.134458 5.226900 2.819489 7.812722 0.000000 3.036620 3.684531 3.663890 2.953149 4.719515 3.063976 5.010013 4.813116 5.788112 0.000000 2.468683 2.428345 4.784594 3.071826 4.229578 4.348751 6.003325 3.786917 6.171290 1.469239 0.000000 2.887499 1.427314 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5.840776 2.575750 0.000000 4.018532 5.012105 2.505040 4.885095 6.071074 4.011673 4.198400 4.829085 5.526846 2.103881 2.586865 4.078764 1.109715 2.963023 2.142814 4.936004 3.449684 5.077182 3.821438 2.139481 3.288952 4.006241 4.587597 6.785606 2.505103 4.315065 0.000000 2.040459 4.173555 3.223169 4.284221 4.369243 4.443964 5.713528 2.632735 7.572321 2.705505 2.192207 3.513554 2.714437 1.104501 2.774438 3.905752 4.198513 3.362645 5.264958 4.217241 5.217305 2.143730 6.667573 4.772318 2.611733 4.306171 2.393093 0.000000 3.127259 4.009337 4.144611 2.092148 4.119309 2.373066 5.125025 5.455614 6.044849 1.031062 2.110985 2.556068 2.117553 3.018682 2.735454 2.760976 3.098700 3.469475 3.912717 2.877953 3.624787 4.469712 4.853768 5.263989 2.978106 2.533685 2.982349 3.246479 0.000000 2.806992 5.528967 2.063564 3.988058 4.486283 2.600770 4.062324 4.550309 6.178791 2.653260 3.236457 4.384109 2.187879 2.841342 1.102040 4.368959 2.164837 4.042430 3.497240 3.473870 3.957935 4.235061 5.473907 4.933483 3.957854 4.863854 2.630306 2.190339 2.690543 0.000000 3.440131 2.499852 7.337365 2.122682 2.697419 5.531791 8.803203 5.450740 9.696494 4.132223 3.513327 2.167516 5.543915 3.937385 6.062199 1.107876 6.552141 2.158221 7.591745 6.461033 7.326293 4.500665 8.414339 4.055152 4.296885 2.563967 5.971617 4.929515 3.739756 5.465550 0.000000 5.074363 7.696659 2.646395 5.278188 6.105381 2.134419 2.654068 6.986419 4.951214 4.305490 5.393997 6.364624 3.528474 5.313581 2.174078 6.182389 1.112498 6.078456 2.183156 3.925969 3.492360 6.739690 4.737699 6.511148 6.087323 6.543234 4.265369 4.671698 4.015932 2.505638 7.202530 0.000000 2.123779 2.794708 6.705078 3.431770 2.113744 6.014554 8.810402 3.333062 10.311466 4.479262 3.425883 2.902948 5.553045 2.815332 5.758889 2.195743 6.632631 1.111713 7.902909 6.866950 7.838275 2.848652 9.169497 2.726701 4.151796 3.920589 5.659314 3.779301 4.392803 4.893352 2.431012 7.073454 0.000000 6.769604 8.451348 4.075007 6.005348 7.700948 2.713953 2.132707 8.801315 2.731520 4.775428 6.199766 7.024243 3.990526 6.720004 3.518052 7.119254 2.201756 7.535914 1.110537 3.347462 2.163487 8.201271 2.680098 8.456553 6.697916 6.789440 4.872226 6.223778 4.495486 4.338571 8.045235 2.583563 8.564316 0.000000 5.807199 5.814086 4.181494 5.320647 7.367742 4.214056 4.200502 7.102717 4.040186 2.753632 3.797368 4.737894 2.220567 4.915118 3.550142 5.730083 3.962666 6.463300 3.497495 1.098376 2.127824 6.017627 2.749934 8.398321 3.613018 4.344371 2.513347 4.692823 3.347683 4.368100 6.597403 5.022121 7.151448 4.243626 0.000000 2.819215 2.428750 6.293926 4.743997 4.233991 6.704570 8.650823 2.134364 10.109155 4.341812 2.914748 3.029729 5.149787 2.204067 5.676273 3.484081 6.933850 2.897796 7.988210 6.462587 7.662302 1.106414 8.962121 4.673942 3.014718 4.069571 4.807811 3.084278 4.776988 5.020843 3.933031 7.494653 2.315124 8.856929 6.541152 0.000000 3.434301 3.497769 5.360405 5.570104 5.463198 6.674473 7.809975 2.062402 9.317805 4.151392 2.900602 3.761976 4.488617 2.178991 5.087357 4.596947 6.540192 4.130988 7.406066 5.752007 6.998577 1.104534 8.275162 5.842088 2.547764 4.635011 3.804610 2.481360 4.888224 4.656052 5.289472 7.116315 3.880619 8.399375 5.788228 1.795683 0.000000 4.370476 0.989082 7.198000 4.378605 5.280064 6.762854 8.883115 4.880472 9.523060 3.972825 2.788005 2.025648 5.153345 3.599195 6.275375 3.259272 7.269834 3.952840 7.953977 5.939751 7.191451 3.474790 8.154951 6.332121 2.531747 2.350881 5.021148 4.541691 4.403106 5.988143 3.375078 8.135908 3.731174 8.693629 5.616798 2.866563 3.544624 0.000000 7.927331 8.143040 5.353662 7.074020 9.291084 5.116010 3.923514 9.386236 2.137198 4.917822 6.156103 6.983090 4.185879 7.208475 4.971156 7.796139 4.720167 8.592146 3.484191 2.667916 2.166014 8.396481 1.109734 10.316418 6.055213 6.436123 4.608797 6.857874 5.199969 5.988327 8.623682 5.612046 9.393753 3.756733 2.443726 8.958507 8.172371 7.945860 0.000000 7.868074 8.347051 5.677822 6.521797 8.838807 4.310988 3.914956 9.790734 2.052849 5.012138 6.420744 7.025610 4.512383 7.468068 5.001024 7.525118 4.250789 8.389057 3.023577 3.146463 2.180889 8.832953 1.107337 9.902372 6.611633 6.416489 5.279323 7.199041 4.928169 5.922928 8.296830 5.074146 9.315738 2.791767 3.311064 9.325735 8.827359 8.320696 1.792040 0.000000 5.541334 7.656806 0.999809 6.443363 7.353076 3.910174 1.943985 6.494284 4.453950 4.250726 5.142678 6.539857 2.847087 5.065444 2.013987 6.934024 2.510020 6.818326 2.562596 3.127094 3.076098 6.208741 4.299643 7.756783 5.362486 6.755796 2.917343 4.130005 4.600243 2.871447 8.033979 2.695344 7.591081 3.573488 4.036074 7.161662 6.165642 7.825237 4.767771 5.144439 0.000000 2.989035 4.366496 5.943638 0.994557 2.132067 3.422747 7.060252 5.802506 8.209162 3.529019 3.719205 3.232626 4.600612 3.945116 4.570101 1.996787 4.612142 2.435639 5.803694 5.483324 5.967064 5.138612 7.140731 3.446075 4.805387 3.499544 5.359867 4.493988 2.674129 3.957421 2.557191 5.077708 3.468890 6.093496 6.003310 5.097017 5.987134 5.173495 7.652055 6.981501 6.563884 0.000000 5.235944 7.084168 4.473555 3.984095 5.588340 0.990593 4.008236 7.763648 4.970961 3.911657 5.183800 5.622754 3.835874 5.627343 3.293879 5.275914 2.037327 5.693509 2.649912 3.884418 3.408515 7.166911 4.354124 6.424282 6.009048 5.479506 4.909662 5.431667 3.170401 3.535469 6.104317 2.449079 6.791081 2.452582 4.777059 7.626238 7.653576 7.550125 5.267102 4.151584 4.524168 3.868761 0.000000 7.232020 9.425418 3.259393 7.399420 8.553422 4.078933 0.993266 8.699485 3.399231 5.740783 6.955221 8.116292 4.523474 7.073893 3.604712 8.281024 2.797773 8.332038 2.070510 4.198106 3.265910 8.396957 3.921363 8.997073 7.332522 8.124842 5.015152 6.267900 5.731859 4.441632 9.323046 2.560077 9.271387 2.313888 5.153770 9.261951 8.482622 9.652905 4.771168 4.534696 2.482589 7.391685 4.142488 0.000000 2.315761 4.613304 5.441251 5.299033 3.921028 6.384331 8.082173 0.994129 10.148372 4.968030 3.993470 4.589982 5.319183 2.472467 5.125536 4.455752 6.359744 3.156111 7.656124 6.832405 7.789495 1.994702 9.262195 3.628156 4.433143 5.665122 5.023042 2.651148 5.238433 4.207082 5.139169 6.555805 2.924844 8.523863 7.273899 2.522198 2.852375 5.213613 9.488474 9.717602 6.430816 5.223331 7.299785 8.471877 0.000000 2.583537 5.720976 6.065094 4.393213 2.128147 5.467189 8.122123 4.136904 10.218334 5.479205 5.080227 5.205191 6.007292 3.997731 5.345153 4.156783 5.889679 2.787203 7.419826 7.391504 7.961913 4.534497 9.418251 1.103323 6.022921 6.092618 6.289274 4.229877 5.132421 4.254453 4.701508 5.810413 3.184670 7.954015 8.086590 4.716623 5.578313 6.615246 9.952410 9.601713 6.974939 3.739476 6.104794 8.250768 3.164244 0.000000 3.846324 6.252517 7.583442 4.565850 2.061595 6.203069 9.340928 5.620097 11.209257 6.466878 6.110117 5.800550 7.231257 5.320781 6.670686 4.428259 6.949813 3.345199 8.451047 8.491076 8.988762 5.841856 10.353517 1.100282 7.119489 6.559323 7.666097 5.761746 5.912759 5.641400 4.600775 6.889041 3.671150 8.812250 9.145291 5.738487 6.935797 7.226262 10.931866 10.359349 8.430526 3.756780 6.649425 9.431201 4.691532 1.809505 0.000000 3.223895 5.291422 7.493814 4.769261 2.130282 6.770228 9.633850 4.238402 11.534231 6.226411 5.485863 5.201785 7.038587 4.490202 6.697656 4.088639 7.353220 2.698034 8.832223 8.429579 9.166110 4.573014 10.584398 1.108761 6.335300 6.147069 7.233935 5.063687 5.928550 5.636433 4.245026 7.431599 2.501136 9.384054 8.955422 4.345441 5.668906 6.231987 11.008664 10.714665 8.429728 4.254387 7.415776 9.859657 3.391639 1.811344 1.805641 0.000000 8.328464 9.554954 4.602015 7.957224 9.743635 5.030746 2.134293 9.752703 0.995078 5.895210 7.209867 8.284932 4.735007 7.821792 4.700963 8.816355 4.105028 9.265347 2.604363 3.603682 2.476099 9.098599 2.015994 10.497074 7.304023 7.990405 5.164532 7.171803 6.058449 5.777300 9.783126 4.541812 10.161295 2.723801 4.091843 9.864982 8.964093 9.539299 2.603746 2.839626 3.707427 8.255621 5.049020 2.689978 9.725207 9.913968 11.026958 11.297113 0.000000 0.4074862 0.1270029 0.1263664 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= 278 278 278 279 279 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 16297 LenP2D= 50535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.21D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1278.06973156566 -1278.12680762861 -0.057076062941 -1278.51141926028 -0.384611631674 -1278.52354094049 -0.012121680212 -1278.52933189210 -0.005790951608 -1278.52988007942 -0.000548187321 -1278.52992188647 -0.000041807053 -1278.52992998607 -0.000008099594 -1278.52999000863 -0.000060022567 -1278.52999112239 -0.000001113754 -1278.52999104315 0.000000079236 -1278.52999123953 -0.000000196380 -1278.52999125011 -0.000000010581 -1278.52999125113 -0.000000001020 -1278.52999125129 -0.000000000157 -1278.52999125130 -0.000000000014 -1278.52999125 16 1.274757066087e+03 -7.856901296127e+03 2.874937256333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.74644571e-01 9.21628524e-01 -1.33401668e+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 49 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002541642 0.012403742 0.027037194 0.027613664 -0.015884183 -0.005481069 0.002172495 -0.022031924 0.016539473 -0.008882055 0.014392686 0.021811329 -0.011286781 0.013716850 -0.015558304 0.027900359 0.010006541 -0.013234956 -0.012213570 -0.018712803 0.024635454 -0.001177545 -0.027856462 0.027820789 -0.037787649 -0.012992561 -0.000003320 -0.008177244 -0.001104824 -0.003761098 0.006096980 0.014747584 0.012453521 -0.005387041 0.003733823 0.006497594 -0.025905468 0.011339597 -0.003217172 0.002207538 -0.031411666 -0.021818923 0.006373296 0.006819078 -0.019753240 0.013894034 -0.006081142 -0.005901060 0.000934323 -0.009895139 -0.003652417 0.010579263 0.014506528 -0.018875014 0.010314933 -0.001460992 0.002889486 -0.001704205 0.002016652 0.011469625 0.000951451 0.004556727 -0.007409427 0.006040180 0.003896086 -0.018568870 0.015515983 0.006620318 -0.006815891 0.010494942 -0.000717227 0.020231245 -0.006508923 -0.003726031 -0.001734995 -0.008878209 0.011443784 0.001252759 0.007084539 -0.006918881 0.013803859 -0.011566365 0.007267510 0.005353101 0.009213436 0.009780970 0.000309373 0.008271182 0.008088142 -0.010563096 0.006955352 -0.008499688 -0.007451401 -0.010353051 0.005513512 0.011347250 0.002615081 -0.012359866 -0.006898737 -0.002018735 0.004092243 -0.014727878 0.004180012 -0.006278448 -0.002093883 0.001438466 0.001510368 -0.015042177 -0.005331223 -0.003259566 0.001834227 -0.007877061 -0.010694545 -0.009369107 0.014054690 -0.004044414 -0.005511902 -0.007574095 0.000889295 -0.004529398 -0.010111503 0.008889559 0.008751982 -0.006569314 0.011390023 -0.011173270 -0.010440495 0.005042930 -0.012387234 -0.013232254 0.012118475 0.003423514 0.010637583 0.010547677 0.007524448 -0.004426078 -0.003216160 0.006041238 0.004095072 0.004427686 -0.000837396 0.004494419 -0.012392890 -0.000452759 0.000737948 -0.000218976 0.015796535 0.037787649 0.011748400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1278.61300533207 -1278.61304346119 -0.000038129124 -1278.61304185385 0.000001607341 -1278.61304421762 -0.000002363766 -1278.61304423551 -0.000000017895 -1278.61304425684 -0.000000021329 -1278.61304425793 -0.000000001090 -1278.61304425806 -0.000000000124 -1278.61304425803 0.000000000022 -1278.61304426 9 1.272825027605e+03 -7.831827126707e+03 2.863702495454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801471 -18.790327 -18.780520 -18.779174 -18.777608 -18.762070 -18.748692 -18.747535 -18.744869 -13.971710 -10.007455 -9.978963 -9.969076 -9.965646 -9.961106 -9.953550 -9.948908 -9.947523 -9.945101 -9.943314 -9.937911 -9.934149 -9.916891 -9.911048 -0.986658 -0.962357 -0.948390 -0.946040 -0.931829 -0.927937 -0.916156 -0.913765 -0.909359 -0.826207 -0.757152 -0.716059 -0.706078 -0.686888 -0.663728 -0.652219 -0.617128 -0.608741 -0.581195 -0.571574 -0.566516 -0.549938 -0.512553 -0.495717 -0.489449 -0.481782 -0.479873 -0.469111 -0.464582 -0.459178 -0.448190 -0.442594 -0.428614 -0.425716 -0.421956 -0.405707 -0.403499 -0.397022 -0.394094 -0.393305 -0.383542 -0.381203 -0.376072 -0.371648 -0.363031 -0.358466 -0.348428 -0.345626 -0.338225 -0.327885 -0.307767 -0.307191 -0.299225 -0.297939 -0.294595 -0.293075 -0.283750 -0.273307 -0.269459 -0.248343 -0.243335 -0.238946 -0.237906 -0.234938 -0.228764 -0.222117 -0.217477 -0.208254 -0.208048 -0.163575 -0.050209 -0.000244 0.012586 0.024546 0.029217 0.042042 0.063624 0.069856 0.073898 0.084200 0.088156 0.091591 0.097088 0.103664 0.107800 0.113636 0.114709 0.115674 0.121395 0.125277 0.127068 0.131771 0.135852 0.138678 0.143240 0.152711 0.154077 0.159173 0.162383 0.164623 0.170788 0.173246 0.178147 0.181431 0.183375 0.188268 0.192299 0.198273 0.207416 0.211994 0.213111 0.222009 0.227384 0.229261 0.233421 0.240851 0.247617 0.253717 0.266694 0.271010 0.276761 0.282859 0.292342 0.305141 0.311565 0.316917 0.320970 0.331895 0.339822 0.356143 0.362521 0.365295 0.370055 0.372207 0.374874 0.379716 0.389523 0.396336 0.398827 0.407659 0.424508 0.428704 0.432152 0.439804 0.442993 0.447790 0.458525 0.460922 0.477631 0.482275 0.485500 0.497325 0.507112 0.519135 0.533818 0.538831 0.564336 0.569666 0.582515 0.601620 0.617859 0.619289 0.635904 0.649882 0.657194 0.667220 0.670489 0.682786 0.697490 0.710958 0.722012 0.733541 0.754344 0.768502 0.779618 0.790903 0.793226 0.805584 0.817912 0.829906 0.839933 0.844615 0.850446 0.863035 0.864201 0.883122 0.888284 0.890425 0.901291 0.910757 0.930564 0.932906 0.951516 0.960557 0.962847 0.972091 0.977097 0.989772 0.990572 1.000680 1.015553 1.026996 1.031597 1.039045 1.039535 1.055061 1.062529 1.073633 1.082992 1.085898 1.099773 1.109332 1.117180 1.127947 1.138056 1.161290 1.173683 1.185750 1.202899 1.210752 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13241 0.85932 0.94314 0.92226 1.16847 1.07663 1.15958 0.33273 0.31211 0.37295 1.13233 0.85947 0.94142 0.92724 1.11168 1.00310 1.32618 0.40351 0.24268 0.50858 1.13233 0.85947 0.94211 0.91946 1.04610 1.30176 1.09376 0.24333 0.51995 0.39584 1.13231 0.85950 0.94011 0.92697 1.15607 1.01802 1.27314 0.42300 0.26506 0.48324 1.13234 0.85942 0.93961 0.91000 1.28275 1.03318 1.10947 0.43420 0.26135 0.33917 1.13235 0.85945 0.94299 0.92858 1.16804 1.13886 1.12950 0.43782 0.34989 0.35974 1.13240 0.85944 0.94357 0.93461 1.22176 1.11628 1.08201 0.47267 0.38048 0.34483 1.13237 0.85947 0.94785 0.90614 1.31687 1.05797 1.05822 0.51100 0.28328 0.36035 1.13235 0.85950 0.94564 0.90523 1.10369 1.30194 1.03153 0.40342 0.51829 0.24967 1.15921 0.83109 0.81488 0.76941 0.91332 1.04067 1.12973 0.11605 0.21224 0.36211 1.17437 0.81404 0.72857 0.59489 0.82440 0.89904 0.86720 0.05690 0.17469 0.00410 1.17444 0.81396 0.73810 0.62335 0.80597 0.79950 0.93691 0.06054 0.04718 0.20110 1.17434 0.81403 0.72939 0.63806 0.83145 0.91447 0.86065 0.01463 0.13163 0.06619 1.17448 0.81390 0.74409 0.58590 0.88612 0.71820 0.93531 0.09751 0.01587 0.16509 1.17445 0.81391 0.73825 0.61995 0.91542 0.85704 0.77120 0.19732 0.01884 0.07235 1.17441 0.81396 0.74331 0.56610 0.84321 0.81029 0.90692 0.08193 0.04698 0.10679 1.17446 0.81397 0.73923 0.61553 0.83678 0.89256 0.81206 0.04777 0.17333 0.10090 1.17454 0.81402 0.75841 0.53327 0.87599 0.76770 0.84074 0.17538 0.05567 0.04138 1.17448 0.81388 0.73555 0.68597 0.83715 0.93179 0.76790 0.10668 0.19469 0.07381 1.17447 0.81388 0.75311 0.57419 0.87076 0.88474 0.81773 0.07287 0.18501 0.23540 1.17437 0.81402 0.75247 0.36175 0.89565 0.85594 0.83906 -0.03206 -0.09046 0.01560 1.17438 0.81419 0.74038 0.62512 0.91691 0.91780 0.75944 0.18060 0.15830 0.08006 1.17439 0.81417 0.74031 0.66131 0.75973 0.95032 0.88507 0.09565 0.22791 0.12988 1.17437 0.81433 0.74939 0.66993 0.91291 0.94575 0.76984 0.16824 0.19246 0.10229 0.51495 0.27975 0.51259 0.21946 0.51151 0.24090 0.51760 0.20877 0.47810 0.15086 0.51742 0.19171 0.51318 0.24450 0.51392 0.25464 0.51492 0.25955 0.51422 0.23167 0.51474 0.25333 0.51303 0.25283 0.51499 0.27295 0.48716 0.16395 0.51451 0.27965 0.51336 0.26780 0.46985 0.17164 0.47135 0.15141 0.48726 0.16821 0.48270 0.15803 0.48290 0.16901 0.51093 0.24420 0.51358 0.25201 0.51234 0.27886 0.47572 0.16123 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.279590 -0.456181 -0.454108 -0.477413 -0.301471 -0.447225 -0.488034 -0.433505 -0.451265 -0.348720 -0.138199 -0.201040 -0.174835 -0.136473 -0.178721 -0.093892 -0.206592 -0.037095 -0.321907 -0.382151 0.413654 -0.367183 -0.438737 -0.499520 0.205299 0.267942 0.247590 0.273628 0.371036 0.290870 0.242315 0.231447 0.225527 0.254109 0.231926 0.234140 0.212063 0.348884 0.205832 0.218838 0.358509 0.377237 0.344521 0.359269 0.348089 0.244873 0.234410 0.208799 0.363049 0.00000 2.25856877e-01 9.69818300e-01 -4.34396992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5741 2.4650 -1.1041 2.7613 -152.4671 -124.8029 -155.1185 -2.0644 -8.9838 17.8884 -8.3376 19.3266 -10.9890 -2.0644 -8.9838 17.8884 156.1844 48.2871 -27.4723 -28.2718 84.0845 80.4379 -24.3975 37.4086 -23.1275 24.3860 -9378.0903 -1455.7304 -1778.8845 443.1466 -575.4203 188.5278 80.8294 -193.0395 123.2347 -1542.8782 -1680.1020 -557.3399 241.7881 -125.2649 127.6746 0 -1278.6130443 4.293E-9 2.567E-5 -6.1988088,14.3688631,-8.1700543,-1.5348555,-6.6792463,13.2995762 C01 [X(C14H25N1O9)] 0.2258569 0.9698183 -0.434397 @ -0.000038660 0.000034611 0.000070388 -0.000006523 0.000024772 0.000009408 -0.000013268 0.000001430 0.000003788 0.000019795 -0.000025985 -0.000022537 -0.000036252 -0.000042083 0.000031027 -0.000012737 0.000003711 -0.000040823 0.000011047 -0.000000244 -0.000073905 -0.000013019 0.000015889 -0.000009148 0.000012757 0.000036604 0.000000162 -0.000058609 -0.000023366 -0.000027155 0.000050402 -0.000007585 0.000065420 -0.000006518 -0.000037168 0.000003162 0.000016920 0.000014379 0.000042961 -0.000035940 -0.000052017 -0.000084305 0.000002404 -0.000022471 -0.000035139 0.000019825 0.000016533 0.000061287 0.000010057 0.000005315 0.000004902 0.000087226 0.000061218 -0.000091652 -0.000023229 -0.000004154 0.000066440 -0.000006365 0.000018498 -0.000018643 0.000043817 -0.000010048 0.000021894 -0.000013462 -0.000000710 0.000037596 -0.000036454 0.000007485 -0.000017752 -0.000008262 -0.000008322 -0.000034596 -0.000004072 -0.000000192 0.000003870 0.000004615 0.000002160 -0.000006480 -0.000003801 0.000004538 0.000007814 -0.000006894 0.000016551 0.000021871 0.000008558 0.000015089 0.000001604 0.000004415 -0.000000045 0.000009169 -0.000007462 0.000011201 -0.000019342 -0.000006860 -0.000000612 0.000005986 -0.000002914 -0.000014183 -0.000003339 0.000002992 0.000009302 -0.000020298 0.000004360 -0.000007360 0.000007915 0.000001156 -0.000007954 -0.000006405 0.000000315 -0.000003532 -0.000008290 -0.000010635 -0.000001046 0.000016598 0.000006886 -0.000009935 0.000012716 0.000007234 -0.000017712 -0.000008059 -0.000001292 0.000006212 0.000000490 0.000012152 -0.000018443 0.000002107 0.000005974 -0.000001231 -0.000006485 0.000016571 0.000019489 0.000015096 0.000013404 0.000017170 0.000012509 0.000000624 0.000004753 0.000003163 0.000010521 0.000001844 -0.000009800 -0.000002055 -0.000004421 0.000008677 -0.000018745 -0.000027935 -0.000003866 326.1510999999998 AuxInfo=1/0/N:24,20,23,22,21,13,14,11,19,15,12,17,16,18,10,9,8,7,3,2,6,4,5,1/CRV:2.3,5.3/rA:49OOOOOOOOONCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s2s11;s10;s1s11;s3s13;s4s12;s6s15;s1s5s16;s7s17;s13;s19s20;s8s14;s9s21;s5;s11;s12;s13;s14;s10;s15;s16;s17;s18;s19;s20;s22;s22;s2;s23;s23;s3;s4;s6;s7;s8;s24;s24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000127767 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H25NO9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1510999999998 0 1 AuxInfo=1/0/N:24,20,23,22,21,13,14,11,19,15,12,17,16,18,10,9,8,7,3,2,6,4,5,1/CRV:2.3,5.3/rA:49OOOOOOOOONCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s2s11;s10;s1s11;s3s13;s4s12;s6s15;s1s5s16;s7s17;s13;s19s20;s8s14;s9s21;s5;s11;s12;s13;s14;s10;s15;s16;s17;s18;s19;s20;s22;s22;s2;s23;s23;s3;s4;s6;s7;s8;s24;s24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4420.inp" -scrdir="/scratch/" chk=000127767-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 000127767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000366 0.000100 0.045054 0.012812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2416.6866277921 290 676 290 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1510999999998 AuxInfo=1/0/N:24,20,23,22,21,13,14,11,19,15,12,17,16,18,10,9,8,7,3,2,6,4,5,1/CRV:2.3,5.3/rA:49OOOOOOOOONCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s2s11;s10;s1s11;s3s13;s4s12;s6s15;s1s5s16;s7s17;s13;s19s20;s8s14;s9s21;s5;s11;s12;s13;s14;s10;s15;s16;s17;s18;s19;s20;s22;s22;s2;s23;s23;s3;s4;s6;s7;s8;s24;s24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.615734 0.000000 4.636786 6.961367 0.000000 3.041725 3.659683 5.863257 0.000000 2.344173 4.316889 6.526738 2.699363 0.000000 4.356822 6.300915 3.713216 3.463118 5.000951 0.000000 6.813348 8.726048 2.803393 6.945486 8.270718 3.800680 0.000000 2.859983 4.443512 5.537339 5.723693 4.668071 6.808502 8.225021 0.000000 8.587622 9.558501 5.268060 7.861482 9.853520 5.068271 2.870318 10.187845 0.000000 3.162377 3.748379 3.779070 2.891599 4.636874 3.043198 5.020358 5.008389 5.961852 0.000000 2.522972 2.519312 4.485261 3.064087 4.204528 4.279254 6.246510 3.898073 7.334266 1.471797 0.000000 2.949051 1.474191 5.901068 2.419321 3.752469 4.857331 7.442082 4.597563 8.262919 2.439562 1.557283 0.000000 3.856201 5.025309 2.510725 4.149565 5.622699 2.958109 3.740344 5.309197 4.983687 1.474924 2.543983 3.840210 0.000000 1.494883 3.126377 4.200928 3.641624 3.707916 4.663346 6.492399 2.466718 8.109075 2.563438 1.560776 2.579824 3.136116 0.000000 3.745409 5.958305 1.469739 4.452769 5.421335 2.411736 3.081492 5.329411 5.121888 2.562512 3.495065 4.742901 1.565744 3.479001 0.000000 2.515412 2.393436 6.229701 1.464073 2.372789 4.606447 7.756991 4.777408 8.793128 3.131737 2.576091 1.540715 4.494678 2.980870 4.964565 0.000000 4.700649 6.902391 2.466212 4.620409 5.851909 1.471541 2.497518 6.693815 4.403890 3.343539 4.565476 5.534254 2.575624 4.748529 1.544142 5.523994 0.000000 1.476932 3.017228 5.971649 2.475304 1.438153 4.940048 7.902459 3.678987 9.393768 3.719760 2.961427 2.550403 4.795242 2.492468 4.902384 1.542201 5.636268 0.000000 6.036175 7.745331 3.047342 5.650975 7.249168 2.484838 1.518039 7.864978 2.861867 4.006828 5.378431 6.370555 3.019300 5.836599 2.554315 6.598144 1.548365 6.929157 0.000000 5.293499 5.964102 3.275516 4.945387 6.846367 3.284725 3.283721 6.780631 3.685157 2.427357 3.686913 4.748466 1.521829 4.580196 2.566562 5.502356 2.877448 6.077620 2.497484 0.000000 6.155484 7.150478 3.528352 5.563574 7.504077 3.109832 2.409959 7.841949 2.484202 3.489557 4.874690 5.839860 2.562688 5.663276 2.942390 6.378525 2.558270 6.945186 1.510497 1.360096 0.000000 2.480146 3.120908 5.324317 4.833382 4.408906 6.203801 7.799773 1.470189 9.425519 3.928044 2.632198 3.297297 4.458855 1.541401 4.866783 3.808151 6.227382 3.117669 7.272520 5.844393 7.018206 0.000000 7.595379 8.219199 4.913665 6.678045 8.833838 4.318170 3.165597 9.272195 1.474180 4.746609 6.115116 6.941147 3.968533 7.060659 4.456687 7.553200 3.914873 8.282706 2.568929 2.533020 1.518844 8.371145 0.000000 2.853675 5.378278 6.864316 4.107525 1.471858 5.836349 8.820806 4.538355 10.714831 5.688796 5.191157 4.982107 6.452480 4.296142 5.987569 3.747008 6.477609 2.449063 7.974953 7.788820 8.407078 4.747394 9.813190 0.000000 3.440340 2.659616 4.782927 4.086668 5.228101 5.110151 6.534266 4.085711 7.443099 2.107442 1.113990 2.172253 2.829204 2.155995 4.029748 3.501677 5.212254 3.901561 5.807962 3.767869 5.085100 2.715646 6.207158 6.155223 0.000000 3.900053 2.140375 6.253919 2.532010 4.500608 4.828466 7.408212 5.654382 7.843856 2.507597 2.166630 1.107588 3.938678 3.509213 5.020202 2.158077 5.610207 3.483326 6.232126 4.503317 5.533464 4.313395 6.449589 5.840776 2.575750 0.000000 4.018531 5.012104 2.505040 4.885094 6.071073 4.011673 4.198401 4.829084 5.526846 2.103881 2.586865 4.078763 1.109714 2.963023 2.142814 4.936004 3.449684 5.077181 3.821438 2.139481 3.288952 4.006241 4.587597 6.785606 2.505102 4.315064 0.000000 2.040458 4.173554 3.223169 4.284221 4.369242 4.443964 5.713528 2.632734 7.572321 2.705504 2.192207 3.513553 2.714437 1.104501 2.774438 3.905752 4.198513 3.362644 5.264958 4.217241 5.217305 2.143730 6.667572 4.772318 2.611733 4.306171 2.393093 0.000000 3.127259 4.009336 4.144612 2.092148 4.119309 2.373067 5.125025 5.455614 6.044849 1.031062 2.110985 2.556067 2.117553 3.018681 2.735455 2.760976 3.098701 3.469475 3.912718 2.877953 3.624787 4.469712 4.853768 5.263989 2.978106 2.533684 2.982349 3.246479 0.000000 2.806991 5.528966 2.063563 3.988057 4.486284 2.600770 4.062323 4.550308 6.178790 2.653259 3.236457 4.384109 2.187879 2.841342 1.102040 4.368959 2.164837 4.042430 3.497240 3.473869 3.957935 4.235061 5.473906 4.933483 3.957854 4.863853 2.630306 2.190338 2.690543 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6.998577 1.104534 8.275161 5.842088 2.547763 4.635011 3.804610 2.481360 4.888224 4.656052 5.289471 7.116315 3.880618 8.399375 5.788228 1.795683 0.000000 4.370477 0.989082 7.197999 4.378606 5.280063 6.762855 8.883115 4.880472 9.523060 3.972825 2.788004 2.025648 5.153345 3.599195 6.275375 3.259273 7.269835 3.952840 7.953977 5.939752 7.191451 3.474790 8.154951 6.332121 2.531748 2.350881 5.021147 4.541690 4.403106 5.988143 3.375079 8.135909 3.731174 8.693629 5.616799 2.866563 3.544624 0.000000 7.927330 8.143039 5.353662 7.074019 9.291084 5.116010 3.923514 9.386235 2.137198 4.917822 6.156102 6.983089 4.185879 7.208474 4.971155 7.796139 4.720167 8.592145 3.484190 2.667915 2.166014 8.396481 1.109734 10.316417 6.055213 6.436122 4.608797 6.857874 5.199968 5.988326 8.623682 5.612046 9.393753 3.756732 2.443726 8.958506 8.172370 7.945860 0.000000 7.868074 8.347051 5.677822 6.521797 8.838807 4.310988 3.914956 9.790734 2.052848 5.012138 6.420745 7.025610 4.512383 7.468068 5.001023 7.525118 4.250789 8.389057 3.023576 3.146464 2.180889 8.832953 1.107337 9.902372 6.611633 6.416489 5.279323 7.199041 4.928170 5.922928 8.296830 5.074146 9.315738 2.791767 3.311063 9.325735 8.827359 8.320696 1.792040 0.000000 5.541334 7.656805 0.999809 6.443363 7.353076 3.910173 1.943985 6.494284 4.453950 4.250726 5.142679 6.539857 2.847087 5.065444 2.013987 6.934024 2.510021 6.818325 2.562596 3.127093 3.076098 6.208741 4.299643 7.756783 5.362486 6.755796 2.917344 4.130005 4.600244 2.871447 8.033980 2.695345 7.591081 3.573488 4.036074 7.161662 6.165641 7.825237 4.767771 5.144439 0.000000 2.989035 4.366496 5.943638 0.994556 2.132067 3.422747 7.060251 5.802506 8.209161 3.529019 3.719204 3.232626 4.600611 3.945115 4.570100 1.996786 4.612142 2.435639 5.803694 5.483324 5.967064 5.138612 7.140731 3.446075 4.805387 3.499544 5.359866 4.493988 2.674129 3.957421 2.557190 5.077708 3.468890 6.093496 6.003310 5.097016 5.987133 5.173495 7.652054 6.981501 6.563884 0.000000 5.235944 7.084168 4.473555 3.984095 5.588341 0.990593 4.008235 7.763647 4.970961 3.911657 5.183800 5.622754 3.835875 5.627343 3.293879 5.275914 2.037327 5.693509 2.649912 3.884418 3.408516 7.166911 4.354124 6.424282 6.009049 5.479506 4.909662 5.431667 3.170402 3.535469 6.104317 2.449079 6.791081 2.452583 4.777059 7.626238 7.653575 7.550125 5.267102 4.151584 4.524168 3.868761 0.000000 7.232020 9.425417 3.259393 7.399420 8.553423 4.078932 0.993266 8.699485 3.399231 5.740783 6.955221 8.116292 4.523474 7.073893 3.604712 8.281024 2.797772 8.332038 2.070510 4.198106 3.265910 8.396957 3.921362 8.997073 7.332522 8.124842 5.015152 6.267900 5.731859 4.441632 9.323046 2.560077 9.271387 2.313889 5.153769 9.261951 8.482622 9.652905 4.771167 4.534696 2.482588 7.391685 4.142488 0.000000 2.315760 4.613303 5.441251 5.299033 3.921027 6.384331 8.082173 0.994129 10.148371 4.968030 3.993470 4.589982 5.319182 2.472467 5.125536 4.455751 6.359744 3.156110 7.656124 6.832404 7.789494 1.994702 9.262195 3.628156 4.433143 5.665122 5.023042 2.651148 5.238432 4.207082 5.139169 6.555805 2.924843 8.523863 7.273899 2.522198 2.852375 5.213613 9.488473 9.717602 6.430816 5.223331 7.299785 8.471877 0.000000 2.583536 5.720975 6.065094 4.393212 2.128147 5.467189 8.122122 4.136904 10.218334 5.479204 5.080226 5.205191 6.007292 3.997731 5.345153 4.156782 5.889679 2.787203 7.419826 7.391503 7.961913 4.534496 9.418250 1.103322 6.022921 6.092618 6.289273 4.229877 5.132420 4.254453 4.701508 5.810413 3.184670 7.954015 8.086590 4.716623 5.578312 6.615246 9.952409 9.601713 6.974939 3.739476 6.104793 8.250768 3.164244 0.000000 3.846324 6.252516 7.583442 4.565849 2.061595 6.203070 9.340928 5.620098 11.209256 6.466878 6.110117 5.800550 7.231257 5.320781 6.670685 4.428258 6.949813 3.345199 8.451048 8.491075 8.988762 5.841856 10.353517 1.100282 7.119489 6.559323 7.666096 5.761745 5.912759 5.641400 4.600774 6.889041 3.671150 8.812250 9.145291 5.738487 6.935796 7.226262 10.931866 10.359349 8.430526 3.756780 6.649424 9.431201 4.691531 1.809506 0.000000 3.223896 5.291422 7.493813 4.769261 2.130282 6.770229 9.633850 4.238402 11.534231 6.226411 5.485864 5.201786 7.038587 4.490203 6.697656 4.088639 7.353221 2.698034 8.832224 8.429580 9.166110 4.573014 10.584398 1.108761 6.335300 6.147069 7.233935 5.063686 5.928550 5.636434 4.245026 7.431600 2.501137 9.384055 8.955422 4.345441 5.668906 6.231987 11.008664 10.714665 8.429728 4.254388 7.415776 9.859658 3.391639 1.811344 1.805641 0.000000 8.328463 9.554954 4.602015 7.957224 9.743636 5.030746 2.134294 9.752702 0.995078 5.895210 7.209867 8.284932 4.735007 7.821792 4.700963 8.816355 4.105028 9.265347 2.604363 3.603682 2.476099 9.098600 2.015994 10.497074 7.304023 7.990406 5.164533 7.171803 6.058449 5.777300 9.783126 4.541812 10.161295 2.723801 4.091842 9.864982 8.964092 9.539299 2.603746 2.839626 3.707427 8.255620 5.049020 2.689978 9.725207 9.913968 11.026958 11.297113 0.000000 C14H25NO9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1510999999998 AuxInfo=1/0/N:24,20,23,22,21,13,14,11,19,15,12,17,16,18,10,9,8,7,3,2,6,4,5,1/CRV:2.3,5.3/rA:49OOOOOOOOONCCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s2s11;s10;s1s11;s3s13;s4s12;s6s15;s1s5s16;s7s17;s13;s19s20;s8s14;s9s21;s5;s11;s12;s13;s14;s10;s15;s16;s17;s18;s19;s20;s22;s22;s2;s23;s23;s3;s4;s6;s7;s8;s24;s24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4074862 0.1270029 0.1263664 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= 18915 NPrTT= 95845 LenC2= 16297 LenP2D= 50535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.21D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 279 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1278.21257641539 -1278.35478466633 -0.142208250935 -1278.59052291281 -0.235738246487 -1278.60540199185 -0.014879079040 -1278.61179352898 -0.006391537128 -1278.61289882663 -0.001105297652 -1278.61295282383 -0.000053997201 -1278.61295979471 -0.000006970877 -1278.61295173612 0.000008058593 -1278.61295256619 -0.000000830070 -1278.61295252037 0.000000045816 -1278.61295274541 -0.000000225040 -1278.61295275477 -0.000000009358 -1278.61295275496 -0.000000000195 -1278.61295275502 -0.000000000058 -1278.61295275505 -0.000000000025 -1278.61295276 16 1.272825478582e+03 -7.831827780547e+03 2.863702721418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565415. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 2.64D+02 6.90D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 5.68D+01 1.29D+00. 147 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.06D-01 3.05D-02. 147 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 5.26D-05 4.38D-04. 94 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 5.51D-09 5.27D-06. 5 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 6.52D-13 8.79D-08. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.24D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 689 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.734 -4.007 177.633 -7.876 4.482 163.329 342.336 -26.099 291.867 -16.433 8.944 284.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6439.800S Mon Jul 3 21:20:57 2017 -18.80147 -18.79033 -18.78052 -18.77918 -18.77762 -18.76211 -18.74869 -18.74754 -18.74486 -13.97168 -10.00746 -9.97897 -9.96907 -9.96562 -9.96111 -9.95354 -9.94891 -9.94751 -9.94510 -9.94329 -9.93792 -9.93414 -9.91689 -9.91104 -0.98666 -0.96235 -0.94840 -0.94603 -0.93184 -0.92795 -0.91615 -0.91376 -0.90936 -0.82619 -0.75715 -0.71605 -0.70608 -0.68688 -0.66372 -0.65222 -0.61713 -0.60874 -0.58119 -0.57157 -0.56652 -0.54993 -0.51256 -0.49571 -0.48945 -0.48178 -0.47986 -0.46911 -0.46458 -0.45918 -0.44819 -0.44259 -0.42862 -0.42571 -0.42195 -0.40571 -0.40349 -0.39702 -0.39409 -0.39330 -0.38354 -0.38121 -0.37608 -0.37165 -0.36303 -0.35847 -0.34843 -0.34562 -0.33823 -0.32788 -0.30776 -0.30720 -0.29922 -0.29794 -0.29460 -0.29307 -0.28376 -0.27331 -0.26946 -0.24834 -0.24333 -0.23895 -0.23791 -0.23493 -0.22877 -0.22213 -0.21747 -0.20826 -0.20805 -0.16356 -0.05021 -0.00024 0.01259 0.02455 0.02920 0.04204 0.06364 0.06986 0.07391 0.08420 0.08816 0.09160 0.09709 0.10368 0.10780 0.11365 0.11470 0.11568 0.12139 0.12528 0.12707 0.13178 0.13585 0.13869 0.14324 0.15271 0.15408 0.15918 0.16239 0.16463 0.17080 0.17325 0.17816 0.18144 0.18339 0.18827 0.19231 0.19828 0.20742 0.21200 0.21312 0.22202 0.22738 0.22927 0.23343 0.24086 0.24762 0.25372 0.26671 0.27102 0.27675 0.28287 0.29235 0.30515 0.31158 0.31691 0.32095 0.33190 0.33981 0.35615 0.36251 0.36528 0.37005 0.37222 0.37487 0.37971 0.38951 0.39632 0.39882 0.40766 0.42452 0.42870 0.43215 0.43980 0.44302 0.44784 0.45854 0.46093 0.47764 0.48228 0.48552 0.49735 0.50709 0.51915 0.53382 0.53884 0.56435 0.56970 0.58252 0.60161 0.61787 0.61931 0.63591 0.64989 0.65718 0.66721 0.67049 0.68278 0.69749 0.71094 0.72200 0.73353 0.75435 0.76849 0.77962 0.79090 0.79324 0.80559 0.81792 0.82990 0.83993 0.84462 0.85044 0.86303 0.86421 0.88315 0.88830 0.89044 0.90131 0.91078 0.93057 0.93290 0.95152 0.96058 0.96286 0.97211 0.97711 0.98979 0.99058 1.00070 1.01557 1.02701 1.03159 1.03906 1.03956 1.05506 1.06253 1.07363 1.08298 1.08591 1.09979 1.10934 1.11718 1.12794 1.13805 1.16131 1.17367 1.18575 1.20291 1.21076 1.22104 1.24375 1.25132 1.26965 1.28173 1.29788 1.33390 1.33846 1.36041 1.41413 1.44097 1.47189 1.59551 1.62838 1.64476 1.69763 1.70948 1.76615 1.78163 1.79182 1.80534 1.87441 22.36503 22.40598 22.49672 22.52920 22.55154 22.55363 22.58992 22.61468 22.62526 22.63731 22.64691 22.65613 22.68431 22.74723 31.57313 41.45224 41.49097 41.50450 41.50573 41.51324 41.53238 41.54430 41.55444 41.58086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.279583 -0.456309 -0.454188 -0.477316 -0.301418 -0.447235 -0.487991 -0.433490 -0.451242 -0.348640 -0.138100 -0.200660 -0.175050 -0.136357 -0.178318 -0.094222 -0.206622 -0.037129 -0.322250 -0.382151 0.413796 -0.367325 -0.438755 -0.499565 0.205177 0.267888 0.247555 0.273675 0.370994 0.290832 0.242352 0.231431 0.225500 0.254207 0.231939 0.234114 0.212056 0.348891 0.205826 0.218853 0.358509 0.377249 0.344520 0.359268 0.348112 0.244901 0.234416 0.208798 0.363059 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 O O O O O O O O O N C C C C C C C C C C C C C C -0.279583 -0.107418 -0.095679 -0.100067 -0.301418 -0.102715 -0.128723 -0.085378 -0.088184 0.022354 0.067077 0.067228 0.072505 0.137318 0.112514 0.148130 0.024809 0.188372 -0.068043 -0.150212 0.413796 0.078844 -0.014076 0.188550 0.00000 -1.33021978e-01 -4.10209248e-01 -9.97017933e-01 2.30733835e+02 -4.00737760e+00 1.77632710e+02 -7.87629261e+00 4.48193336e+00 1.63329498e+02 -17.6276 -5.6342 -5.4941 -0.0007 -0.0007 -0.0002 16.7557 28.9601 42.3157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8670 28.2463 42.2783 63.0470 71.7943 80.6679 81.4946 102.7593 125.2459 126.1919 145.5445 159.4192 161.5150 178.9666 180.8369 200.1836 203.7228 213.4503 224.4090 239.0268 240.2531 253.7092 263.1794 291.2872 309.1474 314.4047 319.8916 336.7826 347.9693 367.4380 387.4885 421.6916 422.8913 437.0321 453.5745 459.8356 466.4462 487.7263 503.8439 521.9441 543.7328 553.3085 581.7519 610.8537 618.4453 628.9127 666.0526 702.5194 762.0368 791.0190 832.0718 836.6867 838.5535 846.1583 868.2250 899.8112 921.5054 929.1401 943.1303 951.5963 962.1971 965.0668 980.8751 993.7493 998.8766 1007.2096 1007.7207 1019.3563 1060.2287 1061.5202 1068.6922 1089.7884 1096.2164 1109.4270 1118.0328 1123.7078 1147.3932 1153.0950 1157.1385 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