Gaussian 09 GINC-KIMIK2019 CBGUSER 000131394 EM64L-G09RevD.01 16-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 380.19689999999986 0 1 AuxInfo=1/0/N:25,24,26,23,19,22,20,18,15,16,14,21,17,10,8,7,6,9,12,13,11,3,4,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s6s14;s5s15;s2s4;s7s17;s3s16;s8s18;s3s9s14;s10s20;s4s22;s19;s23;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s6;s7;s8;s9;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31049.inp" -scrdir="/scratch/" chk=000131394.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 000131394 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 32 16 16 16 16 16 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 25 26 26 26 5 11 12 13 14 17 19 21 17 23 16 15 43 18 44 20 45 21 46 22 47 26 15 21 27 16 28 19 29 18 30 20 31 24 32 22 33 34 23 35 25 36 37 38 39 40 41 42 48 49 50 1.6303 1.6349 1.4514 1.4515 1.4268 1.4273 1.4295 1.4311 1.4268 1.4332 1.4217 1.424 0.9724 1.4276 0.9722 1.4249 0.9725 1.4239 0.9722 1.429 0.972 1.4195 1.53 1.5345 1.0992 1.5309 1.0882 1.5338 1.0985 1.5303 1.0987 1.5284 1.0967 1.5278 1.098 1.5291 1.0972 1.0968 1.5326 1.0951 1.5242 1.0975 1.0921 1.0957 1.0944 1.0941 1.0953 1.0956 1.0936 1.0929 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 5 5 5 11 11 12 14 19 17 1 15 18 20 21 22 1 2 2 2 15 15 21 6 6 6 14 14 16 5 5 5 15 15 19 2 2 2 4 4 18 7 7 7 17 17 20 3 3 3 16 16 24 8 8 8 18 18 22 3 3 3 9 9 14 10 10 10 20 20 23 4 4 4 22 22 25 19 19 19 37 37 38 23 23 23 40 40 41 11 11 11 48 48 49 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 12 13 12 13 13 17 21 23 16 43 44 45 46 47 26 15 21 27 21 27 27 14 16 28 16 28 28 15 19 29 19 29 29 4 18 30 18 30 30 17 20 31 20 31 31 16 24 32 24 32 32 18 22 33 22 33 33 9 14 34 14 34 34 20 23 35 23 35 35 22 25 36 25 36 36 37 38 39 38 39 39 40 41 42 41 42 42 48 49 50 49 50 50 102.1515 108.1653 108.183 108.0552 108.0506 120.6822 111.3036 116.7902 113.089 118.6424 107.6084 107.3847 107.4353 107.2873 108.3248 118.9419 109.2226 107.9675 110.5472 112.0716 109.9475 107.0555 109.9107 110.0877 108.3771 110.1381 106.7953 111.4607 110.848 110.5866 107.8165 113.24 107.5435 106.5211 109.7381 107.8711 110.2855 110.9918 109.0693 108.8741 108.499 109.2124 106.6733 110.7356 111.1226 110.476 111.4456 111.8024 105.2905 115.9518 106.6099 104.7922 109.202 110.1391 106.909 111.0484 109.8475 109.6042 112.9173 112.6421 105.2192 111.8165 106.1483 107.5006 109.5974 109.0122 106.8376 109.7661 110.1967 111.3699 109.8821 107.3765 108.6494 112.3662 110.0491 108.4111 112.586 110.0327 111.2782 106.4669 108.0036 108.2654 111.2734 111.6019 110.0912 108.9082 108.4761 106.3198 110.2476 108.5593 110.1966 108.9032 110.0385 108.8549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 5 12 13 17 17 17 14 14 14 21 21 21 19 19 19 23 23 23 17 17 17 1 1 1 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 1 1 1 2 2 2 21 21 21 27 27 27 2 2 2 15 15 15 27 27 27 6 6 6 14 14 14 28 28 28 5 5 5 15 15 15 29 29 29 2 2 2 4 4 4 30 30 30 7 7 7 17 17 17 31 31 31 3 3 3 16 16 16 32 32 32 8 8 8 18 18 18 33 33 33 10 10 10 20 20 20 35 35 35 4 4 4 22 22 22 36 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 14 14 14 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 5 5 5 11 11 11 14 14 14 17 17 17 19 19 19 21 21 21 17 17 17 23 23 23 16 16 16 15 15 15 18 18 18 20 20 20 21 21 21 22 22 22 26 26 26 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 16 16 16 26 26 26 15 21 27 4 18 30 16 24 32 9 14 34 2 18 30 22 25 36 15 19 29 14 16 28 17 20 31 18 22 33 3 14 34 20 23 35 48 49 50 6 16 28 6 16 28 6 16 28 3 9 34 3 9 34 3 9 34 5 19 29 5 19 29 5 19 29 3 24 32 3 24 32 3 24 32 7 20 31 7 20 31 7 20 31 8 22 33 8 22 33 8 22 33 37 38 39 37 38 39 37 38 39 10 23 35 10 23 35 10 23 35 4 25 36 4 25 36 4 25 36 40 41 42 40 41 42 40 41 42 173.8434 59.9952 -72.3068 -173.9327 -60.0031 72.1198 -89.4578 148.4401 31.6428 -88.8952 150.0685 31.2821 -52.2044 79.3647 -167.4045 -75.0785 52.7662 169.5838 -179.5413 -60.4056 59.5442 62.2954 -175.2139 -58.1561 -59.9939 173.5598 57.4698 -58.8653 179.6446 57.5048 59.3655 -179.84 -60.4287 -56.6012 -178.7962 62.1914 -82.1208 149.6035 32.6589 70.0535 -50.103 -170.5641 -58.4366 -177.6523 63.2209 168.6215 -69.9185 51.2617 -71.7806 49.6793 170.8595 47.1568 168.6167 -70.2031 69.7723 -161.8059 -45.6802 -50.5581 77.8638 -166.0106 -171.1866 -42.7648 73.3609 -53.9317 71.0293 -171.5622 -175.2861 -50.3252 67.0834 66.3641 -168.675 -51.2664 175.7397 46.3224 -69.8767 50.6377 -78.7796 165.0213 -67.3673 163.2154 47.0163 -66.4067 173.7455 50.5677 173.3426 53.4948 -69.683 53.2766 -66.5712 170.251 68.2021 -170.1514 -48.7439 -172.3783 -50.7318 70.6756 -48.8276 72.819 -165.7736 -68.4569 50.1272 170.1277 60.7877 179.3719 -60.6276 178.0025 -63.4133 56.5872 53.9788 173.6744 -63.3172 -67.1183 52.5772 175.5857 171.3317 -68.9727 54.0357 62.8697 -56.617 -177.5292 -57.1827 -176.6694 62.4184 -179.4965 61.0167 -59.8954 -178.5698 -56.6868 61.1299 -57.6324 64.2507 -177.9327 64.2166 -173.9004 -56.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109428 LenC2= 18139 LenP2D= 54715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.51D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00287 0.00341 0.00387 0.00428 0.00588 0.00733 0.00744 0.00852 0.00938 0.01105 0.01207 0.01257 0.01328 0.01388 0.01477 0.01626 0.02630 0.03010 0.03232 0.03778 0.03865 0.04118 0.04278 0.04618 0.04772 0.04826 0.04932 0.05082 0.05155 0.05245 0.05398 0.05521 0.05571 0.05652 0.05737 0.05877 0.05912 0.06154 0.06246 0.06567 0.06633 0.06819 0.07065 0.07069 0.07197 0.07532 0.07816 0.08019 0.08501 0.09097 0.09364 0.09756 0.10201 0.10910 0.10970 0.11204 0.12060 0.12239 0.14197 0.14449 0.15416 0.15614 0.15843 0.15987 0.16001 0.16006 0.16019 0.16035 0.16049 0.16106 0.16212 0.16254 0.16382 0.16740 0.16871 0.17246 0.17548 0.17972 0.18211 0.18611 0.18930 0.19797 0.20026 0.20721 0.20963 0.21265 0.22050 0.23397 0.23748 0.25683 0.26677 0.28019 0.28221 0.28663 0.28781 0.29401 0.29550 0.30008 0.30544 0.31173 0.33101 0.33787 0.33830 0.33903 0.33926 0.33984 0.34024 0.34044 0.34153 0.34174 0.34191 0.34242 0.34264 0.34353 0.34373 0.34414 0.34521 0.34605 0.34973 0.35652 0.36756 0.37923 0.38753 0.39705 0.40096 0.40435 0.41373 0.41558 0.41652 0.41958 0.42368 0.42642 0.44806 0.45606 0.48933 0.52632 0.52906 0.52994 0.53406 0.56229 0.70751 0.90802 1.00930 RFO step: Lambda=-9.41038873D-08. 1 2 3 0.00116388 0.00000170 0.00000000 0.00000151 0.00000003 0.00000003 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 3.54456 3.48707 3.02532 3.04426 2.77906 2.71458 2.84340 2.73320 2.79224 2.83648 2.78712 2.75314 1.89311 2.76026 1.88730 2.74682 1.87808 2.79922 1.87156 2.76704 1.88053 2.80106 2.93573 2.91858 2.08841 2.92280 2.08842 2.93334 2.09601 2.91637 2.10820 2.91406 2.09624 2.90105 2.08608 2.91879 2.10996 2.08466 2.93673 2.08477 2.88355 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-0.00004 0.00002 0.00002 -0.00051 -0.00037 -0.00041 -0.00031 -0.00017 -0.00021 -0.00038 -0.00024 -0.00029 0.00025 0.00019 0.00024 0.00029 0.00023 0.00028 0.00030 0.00024 0.00029 0.00007 0.00014 0.00010 -0.00004 0.00004 0.00000 0.00003 0.00010 0.00006 0.00027 0.00027 0.00022 0.00019 0.00019 0.00013 0.00026 0.00026 0.00021 0.00017 0.00015 0.00013 0.00016 0.00014 0.00012 0.00017 0.00015 0.00013 3.54464 3.48665 3.02534 3.04412 2.77907 2.71463 2.84342 2.73313 2.79218 2.83647 2.78715 2.75314 1.89305 2.76030 1.88725 2.74683 1.87810 2.79923 1.87153 2.76702 1.88053 2.80119 2.93571 2.91856 2.08840 2.92273 2.08843 2.93340 2.09598 2.91636 2.10821 2.91412 2.09624 2.90102 2.08607 2.91878 2.10996 2.08466 2.93674 2.08477 2.88353 2.10217 2.07710 2.08617 2.08808 2.08783 2.08382 2.08441 2.08585 2.08447 2.08585 1.76654 1.87628 1.90782 1.92433 1.80823 2.14405 2.02826 2.07677 1.95365 1.96261 1.87979 1.96347 1.85770 1.90570 1.86864 1.97936 1.88268 1.88645 1.94428 1.92095 1.93265 1.89637 1.94583 2.02259 1.84919 1.84021 1.90779 1.89666 1.95981 1.88166 1.91129 2.00340 1.84201 1.86171 1.85825 1.87688 1.94409 1.95919 1.90709 1.91794 1.94177 1.83293 1.94530 1.92083 1.90232 1.92000 1.87755 1.97270 1.77599 2.03492 1.88337 1.89980 1.93726 1.92433 1.91731 1.94155 1.86382 1.87762 1.95299 2.00544 1.81585 1.81632 1.93731 1.93933 1.98398 1.91616 1.83552 1.87934 1.90531 1.94454 1.85752 1.86270 1.89533 1.99499 1.91904 1.92970 1.97227 1.90751 1.90005 1.91517 1.87497 1.89204 1.92055 1.92947 1.92743 1.88680 1.89490 1.90384 1.94379 1.79254 1.94018 1.91951 1.93608 1.92709 -1.82392 2.44108 0.07637 -1.39450 0.58781 2.91200 -1.93426 2.27239 0.19023 -1.53035 2.64966 0.54721 -0.76563 1.50598 -2.74293 -1.27258 0.79367 2.91778 -3.06952 -1.02019 1.11209 1.12564 -3.02028 -0.93962 -1.63510 2.42426 0.40515 0.53432 -1.57047 2.60817 1.34940 -2.85623 -0.77781 -0.84909 -3.00862 1.20819 -0.94494 -3.12052 1.07519 1.34978 -0.75634 -2.85022 -0.91449 -2.96818 1.25412 3.02790 -1.04667 0.98937 -1.20087 1.00774 3.04379 0.89622 3.10484 -1.14231 1.15034 -2.99133 -0.90523 -0.90174 1.23978 -2.95731 -3.02063 -0.87911 1.20699 -1.08676 1.07048 3.11515 3.03560 -1.09034 0.95433 0.99200 -3.13394 -1.08928 3.13512 0.89885 -1.24416 0.93678 -1.29948 2.84069 -1.09663 2.95029 0.80727 -1.33718 2.92182 0.81481 2.90782 0.88363 -1.22338 0.78171 -1.24248 2.93369 1.12619 -3.00735 -0.96333 -3.06546 -0.91580 1.12822 -0.96911 1.18054 -3.05862 -1.23523 0.90267 2.96631 0.95391 3.09182 -1.12773 3.08837 -1.05691 1.00673 1.08150 -3.07500 -0.96148 -1.07554 1.05115 -3.11852 -3.11114 -0.98445 1.12907 1.04882 -1.00263 3.09841 -1.11943 3.11230 0.93016 3.07497 1.02352 -1.15862 3.05751 -1.14277 0.96584 -1.17719 0.90572 3.01432 0.99930 3.08221 -1.09237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000013 0.009707 0.001164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.068294e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 25 26 26 26 5 11 12 13 14 17 19 21 17 23 16 15 43 18 44 20 45 21 46 22 47 26 15 21 27 16 28 19 29 18 30 20 31 24 32 22 33 34 23 35 25 36 37 38 39 40 41 42 48 49 50 1.8757 1.8453 1.6009 1.611 1.4706 1.4365 1.5047 1.4463 1.4776 1.501 1.4749 1.4569 1.0018 1.4607 0.9987 1.4536 0.9938 1.4813 0.9904 1.4643 0.9951 1.4823 1.5535 1.5444 1.1051 1.5467 1.1051 1.5523 1.1092 1.5433 1.1156 1.5421 1.1093 1.5352 1.1039 1.5446 1.1165 1.1032 1.554 1.1032 1.5259 1.1124 1.0992 1.104 1.105 1.1048 1.1027 1.103 1.1038 1.1031 1.1038 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 5 5 5 11 11 12 14 19 17 1 15 18 20 21 22 1 2 2 2 15 15 21 6 6 6 14 14 16 5 5 5 15 15 19 2 2 2 4 4 18 7 7 7 17 17 20 3 3 3 16 16 24 8 8 8 18 18 22 3 3 3 9 9 14 10 10 10 20 20 23 4 4 4 22 22 25 19 19 19 37 37 38 23 23 23 40 40 41 11 11 11 48 48 49 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 12 13 12 13 13 17 21 23 16 43 44 45 46 47 26 15 21 27 21 27 27 14 16 28 16 28 28 15 19 29 19 29 29 4 18 30 18 30 30 17 20 31 20 31 31 16 24 32 24 32 32 18 22 33 22 33 33 9 14 34 14 34 34 20 23 35 23 35 35 22 25 36 25 36 36 37 38 39 38 39 39 40 41 42 41 42 42 48 49 50 49 50 50 101.2443 107.5025 109.3052 110.2441 103.5955 122.8475 116.2299 118.991 111.9246 112.4605 107.7117 112.4943 106.4396 109.1834 107.0635 113.4181 107.8688 108.0812 111.4007 110.0651 110.7314 108.656 111.4858 115.8888 105.9548 105.4305 109.3121 108.6672 112.2888 107.8157 109.5066 114.786 105.5343 106.6718 106.4754 107.53 111.3876 112.2605 109.2638 109.8899 111.2397 105.0273 111.4617 110.0605 108.998 110.004 107.5784 113.0272 101.7598 116.585 107.9125 108.8503 110.9971 110.2527 109.8559 111.2368 106.7932 107.5824 111.8906 114.9019 104.0413 104.0788 111.002 111.1091 113.6692 109.7843 105.1702 107.6825 109.1681 111.413 106.4298 106.7255 108.5949 114.3011 109.9554 110.562 113.0032 109.2929 108.8628 109.7335 107.4285 108.4043 110.0378 110.5522 110.4332 108.1064 108.5691 109.0824 111.3749 102.7135 111.1609 109.9692 110.9225 110.4234 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 13 5 12 13 17 17 17 14 14 14 21 21 21 19 19 19 23 23 23 17 17 17 1 1 1 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 1 1 1 2 2 2 21 21 21 27 27 27 2 2 2 15 15 15 27 27 27 6 6 6 14 14 14 28 28 28 5 5 5 15 15 15 29 29 29 2 2 2 4 4 4 30 30 30 7 7 7 17 17 17 31 31 31 3 3 3 16 16 16 32 32 32 8 8 8 18 18 18 33 33 33 10 10 10 20 20 20 35 35 35 4 4 4 22 22 22 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 14 14 14 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 5 5 11 11 11 14 14 14 17 17 17 19 19 19 21 21 21 17 17 17 23 23 23 16 16 16 15 15 15 18 18 18 20 20 20 21 21 21 22 22 22 26 26 26 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 16 16 16 26 26 26 15 21 27 4 18 30 16 24 32 9 14 34 2 18 30 22 25 36 15 19 29 14 16 28 17 20 31 18 22 33 3 14 34 20 23 35 48 49 50 6 16 28 6 16 28 6 16 28 3 9 34 3 9 34 3 9 34 5 19 29 5 19 29 5 19 29 3 24 32 3 24 32 3 24 32 7 20 31 7 20 31 7 20 31 8 22 33 8 22 33 8 22 33 37 38 39 37 38 39 37 38 39 10 23 35 10 23 35 10 23 35 4 25 36 4 25 36 4 25 36 40 41 42 40 41 42 40 41 -104.5109 139.8557 4.3692 -79.9582 33.6289 166.7841 -110.8511 130.1719 10.8724 -87.6935 151.796 31.3398 -43.8615 86.2849 -157.1586 -72.9316 45.4642 167.1586 -175.8649 -58.4485 63.7238 64.4945 -173.0519 -53.8404 -93.736 138.8455 23.1536 30.5915 -89.9976 149.4197 77.4017 -163.5607 -44.4743 -48.6884 -172.4107 69.1921 -54.0624 -178.7156 61.6807 77.345 -43.3265 -163.2954 -52.1399 -169.8022 72.1037 173.4961 -59.9607 56.6908 -68.7988 57.7444 174.3959 51.3589 177.9021 -65.4464 65.9087 -171.3938 -51.8627 -51.6649 71.0326 -169.4363 -173.0697 -50.3722 69.1589 -62.2824 61.3245 178.4754 173.9162 -62.4768 54.6741 56.8267 -179.5663 -62.4154 179.6345 51.5094 -71.2736 53.6761 -74.449 162.768 -62.8255 169.0494 46.2664 -76.6073 167.4119 46.6893 166.6066 50.6257 -70.0969 44.7906 -71.1902 168.0872 64.5547 -172.2874 -55.171 -175.62 -52.4621 64.6543 -55.5041 67.6537 -175.2298 -70.788 51.7088 169.9436 54.6385 177.1354 -64.6298 176.9331 -60.5701 57.6647 61.9616 -176.1925 -55.0945 -61.6217 60.2242 -178.6778 -178.2564 -56.4105 64.6875 60.0776 -57.4618 177.5133 -64.1495 178.3111 53.2863 176.1678 58.6284 -66.3964 175.1727 -65.4844 55.331 -67.4573 51.8856 172.701 57.2461 176.589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.19689999999986 AuxInfo=1/0/N:25,24,26,23,19,22,20,18,15,16,14,21,17,10,8,7,6,9,12,13,11,3,4,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s6s14;s5s15;s2s4;s7s17;s3s16;s8s18;s3s9s14;s10s20;s4s22;s19;s23;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s6;s7;s8;s9;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838570 0.000000 5.073247 2.953892 0.000000 6.652246 2.334174 5.000757 0.000000 1.630271 4.293379 3.688855 6.397502 0.000000 3.503048 3.649358 3.561317 5.115851 2.800309 0.000000 4.312211 2.840503 5.221591 3.662258 4.692781 5.054473 0.000000 7.101456 4.788334 7.554823 4.138452 7.580662 7.562914 2.892474 0.000000 5.967475 3.642398 2.379574 4.893606 4.728618 2.995044 6.258018 8.362898 0.000000 8.403621 4.457625 7.151562 2.856339 8.408107 7.721564 4.317129 2.780108 7.564915 0.000000 1.634936 6.406961 6.227103 8.227654 2.540259 4.444682 5.897272 8.624802 7.004542 10.026770 0.000000 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3.541411 5.233924 3.492986 6.107815 5.612244 4.301863 6.826473 5.880284 2.568510 0.000000 2.707076 2.294417 2.683180 4.599325 2.120850 3.436551 3.677391 6.048512 4.183844 6.115196 3.519990 4.143428 2.353195 2.574540 2.131040 1.109159 3.524249 3.800113 2.151188 5.340662 3.111466 6.081607 5.909164 3.524026 7.018445 4.707955 3.613853 2.455772 0.000000 5.541646 2.115877 4.909795 2.124982 5.383003 4.321085 2.634213 4.208650 4.732392 4.309213 6.952026 6.373108 4.461177 2.587480 3.344934 4.339093 1.115614 2.190385 5.349374 2.868787 3.949098 3.408615 2.745717 6.447966 4.068122 8.212808 2.278862 2.970139 3.979951 0.000000 5.233684 2.543080 5.029432 2.839971 5.585768 6.071862 2.133007 2.700181 6.182590 2.788551 5.921369 6.506119 3.750982 4.003618 4.657855 4.616889 2.174120 1.109282 5.428897 2.186037 4.830141 2.858914 3.462365 6.913032 4.698048 7.388519 4.483183 4.454526 3.632812 3.093582 0.000000 4.039830 4.016171 2.039526 6.121485 2.760022 4.205664 5.987964 8.106011 4.141000 7.612254 4.029359 5.385602 4.347059 3.850246 3.513574 2.163830 5.433767 5.890491 1.103905 7.406558 3.346139 7.876133 7.578227 2.161120 8.392477 4.748940 4.914844 4.310098 2.360769 5.984490 5.485830 0.000000 6.783030 4.112014 7.104989 3.244314 7.251609 6.827436 2.538292 2.112342 7.308921 3.447344 7.997062 7.536944 5.332151 5.096355 5.725589 6.403414 2.765622 2.149300 7.513287 1.116541 6.348432 2.161993 2.668724 8.785186 4.101803 9.374232 4.909356 5.121752 5.727550 2.648452 3.079908 7.904666 0.000000 6.425648 2.643436 2.020668 3.341036 5.251437 4.098768 5.655505 7.086929 2.140671 5.586280 7.221358 7.663112 5.928461 2.197605 3.502188 3.800087 3.566418 4.810166 3.404935 5.896103 1.103154 5.689557 4.768377 4.282533 5.089598 8.276927 2.580105 4.339489 3.802934 4.078350 4.730504 4.006644 6.270321 0.000000 8.708447 5.233736 7.928016 3.427715 9.007420 8.511344 4.550599 2.669660 8.240053 2.050992 9.650411 9.700721 7.193301 6.335438 7.379745 7.924824 3.947201 3.496358 8.699791 2.172947 7.180706 1.103213 2.209975 10.056970 2.860567 11.103863 6.139154 7.056013 7.147981 4.270895 3.838033 8.975467 2.511210 6.712971 0.000000 7.880306 3.997557 6.645648 2.134334 7.790930 6.546134 4.179127 4.028687 6.299709 3.431046 9.159865 8.736662 6.619330 4.597294 5.695318 6.643515 2.660982 3.236878 7.431511 2.681947 5.561517 2.198312 1.112428 8.564112 2.181342 10.502637 4.051950 5.423044 6.173626 2.463487 4.011128 7.995536 2.365603 5.228557 2.597559 0.000000 5.120607 4.900399 2.922055 6.831623 3.252556 2.495489 7.129301 9.594808 2.780169 9.142148 5.868891 5.814280 5.779328 3.777260 3.084006 2.897803 6.173251 7.149828 2.209916 8.572505 3.264604 9.012500 8.247127 1.099167 8.969540 6.205925 4.367996 4.044944 3.922654 6.232167 7.191783 3.100771 8.713165 4.269196 10.073780 8.341123 0.000000 5.746123 5.463941 2.721702 7.354344 3.971890 4.123029 7.867752 10.108126 3.550997 9.347386 5.966961 6.697275 6.365725 4.642190 4.275384 3.554385 6.863238 7.720395 2.166876 9.184789 3.681686 9.497651 8.844480 1.103958 9.441961 6.256962 5.418369 5.294134 4.310374 7.187415 7.504927 2.489883 9.525066 4.426709 10.591557 9.148537 1.801753 0.000000 4.414948 5.497845 3.466641 7.678492 2.657682 3.655068 7.331659 9.846795 4.319954 9.626638 4.683799 5.139594 5.381458 4.744477 3.818958 2.910230 6.859093 7.519725 2.162068 9.035758 4.338991 9.631346 9.118636 1.104968 9.964855 4.770337 5.570817 4.607607 3.813042 7.058583 7.391336 2.464653 9.290208 5.297451 10.716451 9.298195 1.776702 1.791628 0.000000 10.010139 5.729381 7.909907 3.402385 9.812486 8.545248 6.285756 5.256193 7.615151 3.455688 11.079787 11.027810 8.696459 6.367221 7.718524 8.518042 4.608459 5.058811 8.995942 4.262862 6.874263 2.903134 2.168951 10.147448 1.104835 12.472094 5.865759 7.657868 7.985225 4.776510 5.437588 9.455396 4.326854 6.178036 2.742955 2.502042 9.993190 10.523118 11.005473 0.000000 9.360816 4.927867 6.735917 2.720249 9.049380 8.065523 6.022596 5.192844 6.815161 2.609870 10.213096 10.565757 8.087105 5.679063 7.130698 7.676200 4.126353 4.610651 7.932361 4.217966 5.893671 2.789705 2.173887 9.142058 1.102714 11.606253 5.430151 7.263069 7.083442 4.671559 4.656027 8.264736 4.672255 5.051668 3.114086 3.099228 9.134923 9.397824 10.028296 1.787149 0.000000 9.330373 4.810193 6.571416 2.633218 8.825129 7.268024 6.177151 5.931871 6.018416 3.951321 10.431126 10.378996 8.206326 5.139383 6.594336 7.453711 3.989711 4.934368 7.753207 4.672923 5.430506 3.533247 2.172613 8.769068 1.103021 11.745882 4.573399 6.732855 7.086330 4.154720 5.293845 8.309176 4.754840 4.689687 3.893327 2.541651 8.550038 9.074544 9.699501 1.792616 1.796644 0.000000 5.267198 3.881338 3.223210 5.462053 3.720974 1.001791 6.060703 8.459460 1.851270 8.083559 6.541229 5.865996 5.499671 2.461182 2.003544 2.964064 4.824699 6.031334 3.115428 7.270189 2.571645 7.673110 6.722349 3.004784 7.468416 7.177499 2.584726 2.837577 3.837141 4.596567 6.366275 4.218514 7.207844 3.568010 8.657999 6.616382 2.174468 3.730926 3.700959 8.405162 7.845762 6.980323 0.000000 3.354124 2.896330 5.253474 4.230004 4.162713 5.052799 0.998716 3.659822 6.204650 4.995746 4.481887 4.339715 1.821111 3.884460 3.710804 3.708706 2.847886 2.060880 5.035910 3.276406 5.112178 4.567419 4.911956 6.327991 6.362404 5.855623 4.403431 3.068932 2.911822 3.091265 2.369405 5.219931 3.521575 5.505628 5.422826 4.965856 6.506117 7.185264 6.531158 7.050815 6.611206 6.768570 5.685176 0.000000 6.293787 4.890230 7.654223 4.714075 7.259235 7.823950 2.380761 0.993837 8.520030 3.829842 7.092709 7.115411 4.704090 6.168941 6.509649 6.669882 3.993030 2.530103 7.815138 1.979443 7.326966 3.301099 4.476783 9.219632 5.828492 8.501740 6.378762 5.870084 5.756548 4.292035 2.807111 7.901138 2.401976 7.320923 3.602054 4.588450 9.398454 9.965265 9.533408 6.105600 6.029433 6.644367 8.335096 3.110828 0.000000 6.981603 4.439622 2.589619 5.489443 5.338833 3.540149 7.331897 9.211243 0.990389 7.967599 7.823620 7.942897 7.014282 3.268626 3.830756 4.216620 5.475857 6.805546 3.430968 7.975345 2.034503 7.916587 6.843234 3.333655 7.120387 8.530690 3.456345 4.868220 4.806569 5.632417 6.857005 4.292051 8.158692 2.422978 8.916606 7.056418 2.911925 3.275421 4.412869 8.147573 7.226287 6.485729 2.613656 7.028815 9.318926 0.000000 7.466282 3.640483 5.705637 2.326665 7.464226 7.334499 4.255234 3.494722 6.582378 0.995135 8.079353 8.786181 6.083081 4.894678 6.083525 6.226759 3.027767 2.825166 6.627697 2.821961 5.283179 1.997365 2.495631 8.055922 3.024060 9.525051 5.100013 6.126854 5.377057 3.981030 2.407338 6.720986 3.760232 4.677106 2.856746 3.533489 8.282943 8.410561 8.766432 3.761863 2.560010 3.790183 7.333946 4.697725 4.192885 7.081839 0.000000 2.939557 7.443876 7.312060 9.653645 3.911953 6.788632 7.028089 9.425949 8.661393 10.633005 2.146659 2.670946 4.268264 7.544226 6.277478 5.229296 8.328190 8.002593 5.937553 9.323519 8.078585 10.534094 10.729737 6.229534 12.043630 1.103819 8.398694 6.071615 5.299688 8.479932 7.856291 5.631318 9.547240 8.951581 11.444163 10.799677 6.738457 7.018257 5.407845 12.892699 12.155349 12.220779 7.541041 6.069220 8.667837 9.156004 10.098646 0.000000 3.695285 7.609021 7.139519 9.789641 4.436241 7.499040 7.460398 9.585768 8.892352 10.491570 2.033092 4.107942 4.723274 7.865671 6.824331 5.493474 8.603591 8.209253 5.856470 9.566287 8.149656 10.642730 10.931209 6.268019 12.149536 1.103055 8.850224 6.816635 5.389519 8.976675 7.819972 5.234430 9.987232 8.899258 11.582597 11.181079 7.022715 6.842750 5.492661 13.046347 12.096828 12.374595 8.102149 6.476959 8.909231 9.256732 9.903823 1.807425 0.000000 3.112721 6.955539 6.139919 9.260670 3.186652 6.103320 7.291623 9.742132 7.606417 10.440606 2.143975 3.435320 4.513754 6.888029 5.691770 4.427348 8.076674 7.998597 4.703503 9.455160 7.098097 10.474173 10.505362 4.801544 11.680472 1.103782 7.828737 5.813262 4.673659 8.331691 7.748331 4.295054 9.769669 7.975925 11.474237 10.676671 5.459664 5.447501 3.905488 12.623061 11.712436 11.751374 6.676625 6.298509 9.121151 7.947771 9.767728 1.818496 1.812399 0.000000 0.2529413 0.1193545 0.0905063 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= 304 304 304 304 304 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109428 LenC2= 17961 LenP2D= 53833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.83D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1807.59747438871 -1807.77342308361 -0.175948694893 -1807.91762428707 -0.144201203459 -1805.12529991076 2.792324376302 -1808.10977759142 -2.984477680656 -1808.17653430448 -0.066756713064 -1808.38491111437 -0.208376809883 -1808.41881514096 -0.033904026595 -1808.42090959610 -0.002094455138 -1808.42123148523 -0.000321889132 -1808.42128929974 -0.000057814506 -1808.42129382315 -0.000004523406 -1808.42099610189 0.000297721255 -1808.42100147379 -0.000005371901 -1808.42100041891 0.000001054879 -1808.42100183604 -0.000001417129 -1808.42100185564 -0.000000019603 -1808.42100185888 -0.000000003236 -1808.42100185928 -0.000000000404 -1808.42100185933 -0.000000000045 -1808.42100186 20 1.804332725854e+03 -1.036052089440e+04 3.695444447677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. 6.95548345e-01 4.59579580e-01 -1.51591533e+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 50 16 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049986218 0.024589483 -0.000797591 -0.014917401 -0.007525503 0.015961509 -0.017734192 0.003748144 0.015037638 0.004128499 0.032310405 0.014029528 0.059760901 0.062340937 0.019425824 0.023957286 0.008091753 -0.002581900 0.005251620 -0.028551982 -0.008217641 -0.023603047 -0.007079927 0.011049131 0.009969454 -0.006680578 -0.024676542 -0.027834302 -0.002814356 0.009314656 0.076455904 0.030709503 0.006316178 -0.087438434 -0.011331100 -0.143991774 -0.055540613 -0.092397463 0.130157436 0.021139918 0.023488666 -0.008786329 -0.013638180 0.005929355 0.001238136 -0.034182714 0.004731424 -0.002648276 -0.003244014 -0.013343658 0.010663261 -0.001114891 0.012260340 -0.004964403 0.041371849 -0.001823172 0.004162572 0.008473899 -0.003245492 -0.003810562 -0.021914813 0.003371117 0.006614427 0.006848841 -0.004084028 0.002521189 -0.019897927 -0.004428217 -0.020932841 0.003764055 0.003183620 -0.011226805 0.003138474 0.006359274 -0.000498494 -0.002446868 -0.027808751 -0.013359108 -0.002488444 0.001278959 -0.005671283 -0.004562898 -0.014009290 0.002784701 -0.007950878 -0.001653434 0.005100975 0.004691978 -0.006022361 -0.010118844 -0.009724863 0.009126898 0.004132786 -0.003800382 -0.001599592 0.006845230 0.008327916 0.002856877 -0.013178606 -0.006748145 -0.004598218 0.010928189 -0.003398923 -0.002097749 -0.001473280 0.004133066 -0.007065264 -0.009228218 -0.002513740 -0.001987826 -0.005666463 -0.000279753 0.003264232 0.006674287 0.004358430 -0.004879920 0.001233380 -0.004369768 -0.003566814 -0.001985455 -0.002758906 -0.001671834 0.005380695 0.002754627 0.002703769 -0.005098062 -0.004601026 0.002242240 -0.015350688 0.014400751 0.004255194 0.009158130 0.012501617 -0.010748988 0.006177944 0.001466182 0.015859315 0.002296183 0.009960452 0.013083241 0.008541932 -0.002104194 -0.007989439 0.003579198 0.004889017 0.005616958 0.002514550 -0.002921636 -0.002396748 -0.007576501 0.143991774 0.024745927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1808.55307605738 -1808.55308641971 -0.000010362328 -1808.55308195666 0.000004463054 -1808.55308666949 -0.000004712834 -1808.55308681853 -0.000000149039 -1808.55308682979 -0.000000011260 -1808.55308684033 -0.000000010536 -1808.55308684052 -0.000000000196 -1808.55308684058 -0.000000000056 -1808.55308684061 -0.000000000035 -1808.55308684 10 1.801281456620e+03 -1.019058692700e+04 3.613059659313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74116 1.22719 0.97951 1.00379 1.19603 0.48556 1.79571 1.79590 1.79535 0.20869 0.20998 0.20911 0.68665 0.67181 0.67762 0.27987 0.47941 0.35834 1.13235 0.85937 0.93963 0.92474 1.07332 1.16443 1.19007 0.26622 0.35328 0.37675 1.13241 0.85931 0.94971 0.89597 1.03983 1.23176 1.13498 0.22670 0.40354 0.34475 1.13246 0.85925 0.94858 0.92318 0.95142 1.16867 1.27287 0.17659 0.40007 0.43300 1.13274 0.85890 0.97215 0.97381 1.09846 0.87273 1.32098 0.36763 0.29957 0.48627 1.13233 0.85946 0.94242 0.92151 1.25697 1.01172 1.17636 0.48824 0.21472 0.43672 1.13230 0.85950 0.93780 0.92509 1.03189 1.18900 1.22923 0.25753 0.45118 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0.88122 0.76382 0.91313 0.08236 0.03508 0.11897 1.17460 0.81394 0.76350 0.56553 0.85400 0.81453 0.80025 0.16449 0.10603 0.11188 1.17443 0.81404 0.74021 0.55671 0.94729 0.88948 0.71604 0.22195 0.04754 0.01437 1.17449 0.81404 0.74530 0.55077 0.72004 0.88920 0.92261 0.00426 0.06033 0.17346 1.17422 0.81434 0.72584 0.68253 0.88242 0.90434 0.93667 0.17123 0.19387 0.19955 1.17420 0.81430 0.72495 0.69854 0.89677 0.88876 0.93948 0.17290 0.16851 0.22592 1.17437 0.81439 0.75381 0.67768 0.67018 0.97885 0.98356 0.03375 0.20111 0.19833 0.51127 0.21221 0.51419 0.22900 0.50348 0.17698 0.51305 0.28266 0.50901 0.23594 0.51730 0.24347 0.51238 0.29801 0.51310 0.21534 0.51377 0.23986 0.51562 0.28215 0.50987 0.25516 0.50894 0.26759 0.50565 0.25567 0.50759 0.27883 0.50641 0.25179 0.50850 0.26259 0.46654 0.15711 0.46448 0.13930 0.47976 0.16301 0.47758 0.14165 0.48277 0.17456 0.50692 0.23307 0.50475 0.23889 0.51031 0.24360 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O O O O O O O O O O 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 1.198324 -0.280158 -0.218959 -0.266064 -0.383242 -0.440451 -0.480808 -0.426503 -0.479450 -0.425029 -0.358406 -0.455206 -0.556167 -0.091188 -0.144316 -0.067723 -0.025168 -0.192125 -0.071091 -0.073902 -0.168749 -0.122066 -0.054505 -0.685004 -0.704329 -0.486016 0.276526 0.256806 0.319545 0.204285 0.255049 0.239235 0.189608 0.271555 0.246372 0.202227 0.234974 0.223470 0.238671 0.213575 0.241794 0.228911 0.376347 0.396212 0.357228 0.380768 0.342675 0.260011 0.256365 0.246092 0.00000 1.65518483e+00 1.74907610e+00 2.39719241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2071 4.4457 0.6093 6.1510 -150.2390 -156.1811 -175.2346 -16.7724 30.8203 0.0019 10.3126 4.3705 -14.6831 -16.7724 30.8203 0.0019 133.9170 179.2545 115.1782 64.3462 44.1726 29.4364 -31.9075 32.9869 47.4745 -39.2156 -9114.9307 -3761.4108 -1036.7677 -497.6834 791.3100 186.7538 30.4780 180.9397 55.4529 -2263.3747 -1933.6799 -931.0828 -13.8997 132.7342 32.1472 0 -1808.5530868 3.588E-9 2.561E-5 7.6671654,3.2493328,-10.9164982,-12.4698742,22.9141655,0.0013921 C01 [X(C13H24O12S1)] 1.6551848 1.7490761 0.2397192 @ 0.000004716 -0.000051300 0.000154964 0.000025518 -0.000002170 0.000051964 -0.000034658 -0.000005788 -0.000010030 0.000019555 -0.000042064 -0.000017838 -0.000019200 0.000046925 -0.000006630 -0.000001996 0.000007424 -0.000021534 0.000053675 -0.000072124 0.000001600 -0.000003802 0.000014671 -0.000011478 0.000010726 -0.000002524 -0.000026710 -0.000006989 0.000007430 -0.000016594 -0.000108446 0.000024032 -0.000059232 0.000029865 -0.000010145 -0.000030434 -0.000000186 0.000008062 0.000006810 -0.000006307 0.000014737 -0.000048552 -0.000009445 0.000003346 0.000026013 0.000043947 -0.000054394 -0.000000484 -0.000028285 0.000020886 -0.000023678 -0.000018981 0.000073822 0.000025925 0.000019270 0.000031378 -0.000003059 -0.000016211 -0.000018396 -0.000000246 0.000022444 -0.000020179 0.000025809 -0.000000275 0.000002012 0.000011300 -0.000009847 0.000019775 -0.000015042 -0.000001470 0.000002036 0.000014993 0.000006348 0.000000471 -0.000020921 0.000070255 -0.000003374 0.000002149 0.000003601 -0.000003872 0.000001442 0.000004755 -0.000001839 -0.000002387 -0.000005428 0.000006607 0.000004287 0.000008198 -0.000015601 -0.000004834 0.000002745 -0.000003150 -0.000004402 -0.000009007 0.000009842 0.000005093 0.000002276 0.000003054 -0.000003233 0.000003839 0.000011875 -0.000008379 0.000000128 -0.000001757 -0.000006809 0.000004684 -0.000006189 -0.000005781 0.000003345 -0.000002842 0.000009191 0.000000431 0.000001940 -0.000004909 -0.000000387 -0.000000609 -0.000003425 -0.000001459 0.000000791 -0.000014738 -0.000001253 0.000003273 -0.000017550 0.000001276 -0.000001495 -0.000018242 0.000004812 -0.000027221 0.000005771 -0.000021991 0.000014952 -0.000005594 0.000005545 -0.000000505 0.000010814 -0.000010405 -0.000004815 -0.000020378 -0.000005230 0.000005056 -0.000003395 -0.000013435 -0.000001471 0.000032144 -0.000009721 0.000017457 0.000029168 -0.000007536 0.000001970 0.000017081 380.19689999999986 AuxInfo=1/0/N:25,24,26,23,19,22,20,18,15,16,14,21,17,10,8,7,6,9,12,13,11,3,4,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s6s14;s5s15;s2s4;s7s17;s3s16;s8s18;s3s9s14;s10s20;s4s22;s19;s23;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s6;s7;s8;s9;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000131394 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C13H24O12S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.19689999999986 0 1 AuxInfo=1/0/N:25,24,26,23,19,22,20,18,15,16,14,21,17,10,8,7,6,9,12,13,11,3,4,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s6s14;s5s15;s2s4;s7s17;s3s16;s8s18;s3s9s14;s10s20;s4s22;s19;s23;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s6;s7;s8;s9;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-831.inp" -scrdir="/scratch/" chk=000131394-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 000131394 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 32 16 16 16 16 16 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000089 0.055274 0.024436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.024619e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2967.6927721012 316 732 316 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.19689999999986 AuxInfo=1/0/N:25,24,26,23,19,22,20,18,15,16,14,21,17,10,8,7,6,9,12,13,11,3,4,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s6s14;s5s15;s2s4;s7s17;s3s16;s8s18;s3s9s14;s10s20;s4s22;s19;s23;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s6;s7;s8;s9;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.612665 0.000000 5.141021 2.998275 0.000000 6.784320 2.334673 4.718388 0.000000 1.875700 4.132573 3.754829 6.451390 0.000000 4.468623 3.743103 3.576315 5.514024 3.071804 0.000000 4.314039 3.023496 5.747257 3.778099 5.036606 5.482750 0.000000 6.948130 4.855420 7.649512 4.235074 7.727274 8.051495 2.854489 0.000000 6.315721 3.683213 2.425634 4.831037 4.767506 2.727123 6.477253 8.448807 0.000000 8.002583 4.366257 6.645754 2.848486 8.163808 8.027000 4.399925 2.980767 7.423200 0.000000 1.845280 5.666417 5.658218 7.832072 2.876303 5.889010 5.475163 7.740839 7.327978 8.654218 0.000000 1.600931 5.837659 6.435289 7.919979 2.808460 4.944946 5.181103 7.867167 7.234800 9.246565 2.830626 0.000000 1.610952 3.680869 5.035843 5.607025 2.848041 4.763389 2.808235 5.345626 6.273633 6.530105 2.719883 2.820620 0.000000 4.787680 1.470615 2.521587 3.142461 3.810069 2.488767 4.093463 6.171106 2.385907 5.636307 6.004841 5.822199 4.294922 0.000000 3.618559 2.445028 2.948323 4.484928 2.509557 1.456900 4.184787 6.740637 2.962013 6.773117 5.017722 4.456115 3.552297 1.553519 0.000000 2.794162 2.816223 2.466632 5.131610 1.474882 2.546080 4.446954 6.969956 3.597963 6.989844 3.768807 3.987573 2.977940 2.466630 1.546679 0.000000 5.423298 1.436491 4.377299 1.477589 5.267323 4.632057 2.479623 3.819134 4.670788 3.502873 6.599558 6.491690 4.228710 2.468518 3.445378 4.093861 0.000000 5.226991 2.404309 5.280705 2.508512 5.579072 5.675441 1.460668 2.469226 6.024856 3.045216 6.227012 6.313084 3.747632 3.719772 4.339617 4.637752 1.543277 0.000000 4.019451 3.526699 1.504662 5.655788 2.446567 3.155992 5.732553 7.998974 3.162411 7.510567 4.475221 5.230790 4.323056 3.015672 2.610503 1.552257 4.949692 5.640455 0.000000 6.602964 3.757901 6.669176 2.895197 7.070854 6.941417 2.383168 1.453557 7.194350 2.519042 7.609509 7.553689 5.073047 4.971279 5.702537 6.150615 2.528288 1.542053 7.142753 0.000000 5.590284 2.440876 1.446349 3.798869 4.277702 3.060830 5.397247 7.237545 1.481286 6.165286 6.481341 6.744606 5.291667 1.544446 2.538719 2.871131 3.596973 4.822672 2.542730 6.066222 0.000000 7.769969 4.154893 6.835498 2.446954 7.978705 7.537033 3.773535 2.460247 7.241042 1.464254 8.700825 8.834354 6.288225 5.302896 6.365890 6.859489 2.924470 2.547362 7.602034 1.544556 6.128059 0.000000 7.845001 3.693617 6.219223 1.500999 7.722372 6.721008 4.198207 3.798732 6.174170 2.469725 8.945708 8.872761 6.533771 4.500501 5.742314 6.485156 2.468300 2.962411 7.124197 2.501773 5.258013 1.554048 0.000000 4.779415 4.837125 2.535325 6.885480 2.948865 3.198132 7.034272 9.430699 3.292935 8.946050 5.216481 5.667039 5.455713 3.979845 3.340906 2.626619 6.214840 7.032575 1.535168 8.516282 3.352556 8.968513 8.349323 0.000000 9.170822 4.758893 6.821082 2.428925 8.870946 7.644216 5.695945 5.038598 6.605177 2.990136 10.200792 10.254779 7.912798 5.386704 6.792505 7.535332 3.768359 4.390911 7.938761 3.901220 5.810302 2.587511 1.525907 9.092006 0.000000 2.788596 6.941994 6.550976 9.179374 3.493226 6.523529 6.847196 9.184167 8.107937 10.122085 1.482255 3.103890 4.044976 7.078029 5.924603 4.686311 7.938208 7.655676 5.197890 9.043946 7.451514 10.149961 10.331873 5.558149 11.576393 0.000000 5.597409 2.137781 3.439406 2.989704 4.676995 2.701553 4.401417 6.307153 2.518254 5.741939 6.962840 6.456803 5.058698 1.105142 2.202329 3.452971 2.531577 3.980151 4.017034 4.978232 2.167634 5.196087 4.152381 4.779949 4.957946 8.016291 0.000000 3.281069 2.657370 3.949680 4.546794 2.728648 2.056470 3.498768 6.202770 3.951092 6.686996 4.923962 3.917648 3.049858 2.184115 1.105147 2.169739 3.284115 3.955481 3.541411 5.233924 3.492986 6.107815 5.612243 4.301863 6.826472 5.880284 2.568510 0.000000 2.707076 2.294417 2.683180 4.599325 2.120850 3.436551 3.677392 6.048512 4.183844 6.115196 3.519989 4.143428 2.353194 2.574540 2.131040 1.109160 3.524249 3.800113 2.151188 5.340662 3.111466 6.081607 5.909164 3.524026 7.018445 4.707955 3.613853 2.455772 0.000000 5.541647 2.115877 4.909795 2.124982 5.383003 4.321084 2.634213 4.208650 4.732391 4.309213 6.952026 6.373109 4.461177 2.587480 3.344933 4.339093 1.115613 2.190386 5.349375 2.868787 3.949098 3.408615 2.745717 6.447966 4.068121 8.212808 2.278862 2.970138 3.979951 0.000000 5.233684 2.543080 5.029431 2.839971 5.585768 6.071861 2.133008 2.700181 6.182590 2.788551 5.921368 6.506119 3.750982 4.003618 4.657856 4.616889 2.174121 1.109283 5.428897 2.186038 4.830141 2.858914 3.462365 6.913033 4.698048 7.388519 4.483183 4.454526 3.632812 3.093582 0.000000 4.039830 4.016171 2.039526 6.121485 2.760022 4.205665 5.987964 8.106011 4.141001 7.612253 4.029359 5.385602 4.347058 3.850246 3.513574 2.163830 5.433767 5.890492 1.103906 7.406558 3.346139 7.876133 7.578226 2.161121 8.392477 4.748940 4.914845 4.310099 2.360769 5.984490 5.485829 0.000000 6.783030 4.112014 7.104988 3.244314 7.251609 6.827435 2.538291 2.112341 7.308920 3.447344 7.997062 7.536944 5.332151 5.096355 5.725589 6.403414 2.765622 2.149299 7.513287 1.116541 6.348431 2.161994 2.668724 8.785186 4.101803 9.374233 4.909356 5.121751 5.727550 2.648452 3.079908 7.904666 0.000000 6.425648 2.643436 2.020668 3.341036 5.251436 4.098768 5.655506 7.086929 2.140671 5.586280 7.221358 7.663112 5.928461 2.197606 3.502188 3.800087 3.566419 4.810166 3.404935 5.896104 1.103154 5.689557 4.768377 4.282533 5.089599 8.276926 2.580106 4.339489 3.802934 4.078350 4.730505 4.006644 6.270322 0.000000 8.708446 5.233735 7.928015 3.427714 9.007419 8.511343 4.550598 2.669660 8.240052 2.050992 9.650410 9.700721 7.193301 6.335437 7.379745 7.924823 3.947201 3.496357 8.699791 2.172947 7.180704 1.103213 2.209975 10.056969 2.860566 11.103862 6.139154 7.056012 7.147981 4.270895 3.838033 8.975466 2.511210 6.712971 0.000000 7.880306 3.997556 6.645648 2.134334 7.790930 6.546134 4.179126 4.028686 6.299708 3.431046 9.159865 8.736662 6.619330 4.597295 5.695318 6.643515 2.660982 3.236878 7.431511 2.681947 5.561517 2.198312 1.112428 8.564113 2.181342 10.502637 4.051951 5.423044 6.173626 2.463487 4.011128 7.995536 2.365603 5.228558 2.597558 0.000000 5.120607 4.900399 2.922056 6.831623 3.252556 2.495490 7.129301 9.594808 2.780170 9.142148 5.868891 5.814280 5.779328 3.777260 3.084006 2.897803 6.173251 7.149828 2.209916 8.572506 3.264604 9.012500 8.247126 1.099167 8.969540 6.205925 4.367996 4.044945 3.922654 6.232167 7.191783 3.100772 8.713165 4.269195 10.073779 8.341124 0.000000 5.746123 5.463941 2.721702 7.354344 3.971890 4.123029 7.867753 10.108126 3.550997 9.347386 5.966961 6.697275 6.365725 4.642190 4.275384 3.554386 6.863238 7.720396 2.166876 9.184790 3.681686 9.497651 8.844479 1.103958 9.441961 6.256962 5.418369 5.294135 4.310374 7.187415 7.504926 2.489883 9.525066 4.426708 10.591556 9.148537 1.801753 0.000000 4.414948 5.497845 3.466641 7.678492 2.657682 3.655069 7.331660 9.846795 4.319954 9.626637 4.683798 5.139594 5.381458 4.744477 3.818957 2.910230 6.859093 7.519726 2.162067 9.035758 4.338991 9.631346 9.118635 1.104967 9.964854 4.770338 5.570816 4.607608 3.813042 7.058582 7.391336 2.464654 9.290208 5.297451 10.716450 9.298195 1.776702 1.791628 0.000000 10.010140 5.729381 7.909907 3.402385 9.812487 8.545248 6.285756 5.256192 7.615151 3.455688 11.079788 11.027811 8.696460 6.367222 7.718525 8.518042 4.608459 5.058812 8.995943 4.262862 6.874263 2.903134 2.168952 10.147448 1.104836 12.472094 5.865760 7.657868 7.985225 4.776511 5.437589 9.455396 4.326854 6.178037 2.742954 2.502043 9.993191 10.523119 11.005473 0.000000 9.360816 4.927866 6.735917 2.720249 9.049380 8.065523 6.022596 5.192844 6.815161 2.609870 10.213096 10.565758 8.087105 5.679064 7.130698 7.676200 4.126353 4.610651 7.932362 4.217966 5.893671 2.789704 2.173888 9.142058 1.102714 11.606253 5.430152 7.263069 7.083442 4.671559 4.656027 8.264736 4.672255 5.051669 3.114086 3.099229 9.134923 9.397825 10.028296 1.787149 0.000000 9.330374 4.810193 6.571416 2.633219 8.825129 7.268023 6.177151 5.931871 6.018417 3.951322 10.431126 10.378997 8.206326 5.139384 6.594336 7.453712 3.989711 4.934368 7.753208 4.672923 5.430507 3.533246 2.172613 8.769069 1.103021 11.745882 4.573400 6.732854 7.086330 4.154720 5.293846 8.309176 4.754840 4.689688 3.893327 2.541651 8.550038 9.074545 9.699501 1.792616 1.796644 0.000000 5.267198 3.881339 3.223211 5.462053 3.720974 1.001791 6.060703 8.459460 1.851270 8.083559 6.541229 5.865997 5.499671 2.461183 2.003544 2.964065 4.824699 6.031335 3.115428 7.270189 2.571645 7.673110 6.722349 3.004783 7.468416 7.177499 2.584726 2.837578 3.837142 4.596567 6.366275 4.218514 7.207845 3.568010 8.657999 6.616383 2.174467 3.730926 3.700959 8.405163 7.845762 6.980324 0.000000 3.354124 2.896330 5.253473 4.230004 4.162713 5.052798 0.998716 3.659822 6.204650 4.995747 4.481887 4.339715 1.821111 3.884459 3.710804 3.708706 2.847886 2.060881 5.035911 3.276406 5.112177 4.567420 4.911956 6.327991 6.362404 5.855623 4.403430 3.068931 2.911822 3.091266 2.369405 5.219931 3.521575 5.505628 5.422826 4.965856 6.506116 7.185263 6.531157 7.050816 6.611206 6.768571 5.685177 0.000000 6.293787 4.890230 7.654223 4.714075 7.259235 7.823949 2.380761 0.993837 8.520030 3.829843 7.092709 7.115411 4.704090 6.168941 6.509649 6.669882 3.993030 2.530102 7.815139 1.979443 7.326966 3.301100 4.476783 9.219632 5.828492 8.501740 6.378762 5.870084 5.756548 4.292035 2.807111 7.901138 2.401975 7.320924 3.602055 4.588450 9.398454 9.965265 9.533408 6.105601 6.029433 6.644367 8.335096 3.110828 0.000000 6.981603 4.439622 2.589619 5.489443 5.338833 3.540149 7.331897 9.211242 0.990389 7.967598 7.823620 7.942897 7.014281 3.268626 3.830755 4.216621 5.475856 6.805546 3.430967 7.975345 2.034503 7.916587 6.843233 3.333655 7.120386 8.530690 3.456345 4.868221 4.806569 5.632416 6.857005 4.292051 8.158692 2.422977 8.916605 7.056418 2.911925 3.275420 4.412869 8.147573 7.226287 6.485729 2.613656 7.028815 9.318926 0.000000 7.466282 3.640483 5.705637 2.326664 7.464226 7.334498 4.255234 3.494722 6.582377 0.995135 8.079353 8.786181 6.083082 4.894678 6.083525 6.226759 3.027766 2.825166 6.627698 2.821962 5.283179 1.997365 2.495631 8.055922 3.024060 9.525051 5.100013 6.126854 5.377056 3.981030 2.407338 6.720986 3.760232 4.677106 2.856745 3.533489 8.282942 8.410561 8.766431 3.761863 2.560010 3.790183 7.333946 4.697726 4.192886 7.081838 0.000000 2.939557 7.443876 7.312060 9.653645 3.911953 6.788632 7.028089 9.425949 8.661393 10.633005 2.146659 2.670946 4.268263 7.544225 6.277478 5.229296 8.328190 8.002593 5.937553 9.323520 8.078585 10.534094 10.729737 6.229534 12.043630 1.103819 8.398694 6.071615 5.299688 8.479932 7.856291 5.631317 9.547240 8.951581 11.444162 10.799677 6.738457 7.018257 5.407845 12.892699 12.155349 12.220779 7.541041 6.069220 8.667836 9.156004 10.098646 0.000000 3.695285 7.609022 7.139519 9.789642 4.436242 7.499040 7.460398 9.585769 8.892352 10.491570 2.033092 4.107942 4.723274 7.865671 6.824332 5.493474 8.603592 8.209254 5.856471 9.566288 8.149656 10.642731 10.931209 6.268019 12.149536 1.103055 8.850225 6.816635 5.389520 8.976676 7.819972 5.234430 9.987232 8.899258 11.582597 11.181080 7.022716 6.842751 5.492662 13.046348 12.096828 12.374596 8.102150 6.476959 8.909231 9.256733 9.903824 1.807425 0.000000 3.112720 6.955539 6.139919 9.260670 3.186652 6.103320 7.291623 9.742132 7.606417 10.440605 2.143974 3.435319 4.513753 6.888028 5.691770 4.427348 8.076674 7.998597 4.703503 9.455160 7.098097 10.474173 10.505361 4.801544 11.680471 1.103781 7.828736 5.813261 4.673659 8.331690 7.748331 4.295054 9.769668 7.975925 11.474236 10.676671 5.459664 5.447502 3.905489 12.623062 11.712435 11.751374 6.676625 6.298508 9.121151 7.947771 9.767727 1.818495 1.812399 0.000000 C13H24O12S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.19689999999986 AuxInfo=1/0/N:25,24,26,23,19,22,20,18,15,16,14,21,17,10,8,7,6,9,12,13,11,3,4,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s6s14;s5s15;s2s4;s7s17;s3s16;s8s18;s3s9s14;s10s20;s4s22;s19;s23;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s6;s7;s8;s9;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2529414 0.1193545 0.0905063 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= 109428 LenC2= 17961 LenP2D= 53833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.83D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 303 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1807.72183895676 -1807.76154679853 -0.039707841766 -1800.64904560735 7.112501191178 -1807.54348998817 -6.894444380818 -1802.86635156158 4.677138426588 -1808.39478292733 -5.528431365746 -1808.37994765440 0.014835272927 -1808.54318860740 -0.163240952998 -1808.54598597339 -0.002797365989 -1808.55099744508 -0.005011471694 -1808.55241628632 -0.001418841241 -1808.55246720972 -0.000050923397 -1808.55248755947 -0.000020349754 -1808.55250524429 -0.000017684815 -1808.55253458874 -0.000029344457 -1808.55255210460 -0.000017515858 -1808.55303525708 -0.000483152482 -1808.55303914339 -0.000003886305 -1808.55303345512 0.000005688266 -1808.55304018383 -0.000006728707 -1808.55304055956 -0.000000375730 -1808.55304057191 -0.000000012355 -1808.55304057697 -0.000000005055 -1808.55304057737 -0.000000000402 -1808.55304057745 -0.000000000075 -1808.55304057736 0.000000000084 -1808.55304058 26 1.801281526830e+03 -1.019058676733e+04 3.613059427819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523276 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= 710000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 6.36D+02 1.36D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 3.45D+02 4.93D+00. 150 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.51D+00 1.74D-01. 150 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 9.95D-04 2.99D-03. 107 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.09D-07 2.40D-05. 8 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 7.72D-12 3.63D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.56D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 718 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.654 22.130 233.759 6.422 -2.732 168.270 470.896 27.312 418.164 -12.031 -9.517 372.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8995.500S 2017-07-16T16:53:57.000+02:00 -88.35806 -18.84469 -18.84071 -18.82851 -18.82850 -18.80819 -18.80501 -18.80038 -18.78640 -18.76692 -18.76080 -18.75454 -18.75139 -10.03066 -10.01747 -9.98758 -9.98505 -9.98198 -9.97641 -9.97592 -9.96795 -9.96299 -9.95622 -9.95589 -9.90137 -9.89387 -7.94692 -5.96707 -5.96509 -5.96454 -1.04976 -1.00696 -0.99365 -0.96253 -0.95608 -0.94914 -0.94671 -0.94252 -0.93952 -0.93265 -0.92193 -0.91307 -0.74924 -0.73917 -0.72021 -0.70513 -0.68751 -0.66182 -0.63922 -0.63012 -0.60085 -0.59682 -0.58477 -0.56005 -0.53346 -0.52533 -0.52082 -0.51096 -0.50521 -0.48893 -0.48238 -0.47522 -0.46906 -0.45994 -0.45697 -0.45105 -0.44395 -0.43026 -0.42919 -0.42221 -0.41888 -0.41360 -0.40474 -0.39940 -0.39479 -0.39073 -0.38338 -0.37153 -0.36786 -0.35979 -0.35508 -0.35035 -0.34557 -0.34248 -0.34039 -0.33250 -0.31870 -0.31243 -0.30942 -0.30837 -0.30569 -0.29880 -0.29713 -0.29536 -0.28980 -0.28484 -0.28213 -0.27345 -0.27202 -0.26847 -0.25539 -0.24837 -0.24736 -0.23095 -0.22267 -0.21559 -0.21076 -0.17980 -0.10950 -0.07107 -0.01429 -0.00735 0.01729 0.02351 0.03524 0.03935 0.05373 0.06608 0.07134 0.07503 0.07883 0.08284 0.08997 0.09628 0.09970 0.10278 0.10500 0.10758 0.11333 0.12009 0.12953 0.13073 0.13339 0.13838 0.14369 0.14627 0.15139 0.15281 0.15404 0.16058 0.16464 0.16547 0.16990 0.17457 0.17878 0.18218 0.18456 0.19093 0.19585 0.20063 0.21102 0.21155 0.21373 0.21817 0.22336 0.22670 0.23901 0.24292 0.25484 0.25854 0.26926 0.27445 0.27985 0.28409 0.29301 0.29544 0.30996 0.32266 0.32534 0.33312 0.34137 0.34593 0.35573 0.36559 0.36820 0.37682 0.38125 0.39101 0.39233 0.39578 0.40781 0.41140 0.42385 0.42427 0.43309 0.43802 0.45348 0.45919 0.46793 0.48905 0.49016 0.50061 0.50615 0.51431 0.51858 0.52777 0.54267 0.54791 0.55715 0.57878 0.59599 0.60340 0.60868 0.61275 0.64905 0.65658 0.66007 0.67386 0.68570 0.68860 0.71445 0.72809 0.73901 0.75317 0.77768 0.78398 0.78992 0.79939 0.80579 0.80840 0.81087 0.82873 0.83283 0.84646 0.85333 0.85869 0.86647 0.88216 0.89744 0.90564 0.90746 0.91193 0.91509 0.92323 0.93681 0.95771 0.96369 0.96717 0.96998 0.97397 0.98588 0.98899 0.99399 1.01009 1.01770 1.02737 1.04191 1.05169 1.06053 1.06939 1.08137 1.08735 1.08848 1.10491 1.11033 1.12262 1.13272 1.13859 1.14621 1.17307 1.18835 1.19409 1.20682 1.22797 1.23381 1.24305 1.25272 1.26701 1.30788 1.32781 1.35564 1.39054 1.41177 1.44957 1.45803 1.49503 1.58153 1.61562 1.67084 1.70211 1.72467 1.75651 1.77165 1.80764 1.85342 1.89448 4.98347 5.01647 5.07072 7.18627 22.37444 22.41486 22.46267 22.50354 22.51730 22.55247 22.55865 22.60409 22.62411 22.62756 22.62995 22.64080 22.64785 41.34696 41.37401 41.42033 41.44666 41.49723 41.50326 41.51571 41.52256 41.53762 41.55494 41.56600 41.59884 191.39376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O O O O O O O O O O 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 1.198279 -0.280101 -0.219119 -0.266126 -0.383418 -0.440479 -0.480786 -0.426461 -0.479557 -0.425052 -0.358399 -0.455216 -0.556177 -0.091323 -0.144555 -0.067166 -0.025233 -0.192051 -0.070993 -0.074224 -0.168260 -0.121801 -0.054560 -0.684875 -0.704337 -0.485973 0.276498 0.256840 0.319458 0.204317 0.255053 0.239162 0.189656 0.271532 0.246331 0.202248 0.234908 0.223417 0.238595 0.213586 0.241789 0.228910 0.376342 0.396214 0.357238 0.380751 0.342669 0.260009 0.256359 0.246082 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 S O O O O O O O O O O O O C C C C C C C C C C C C C 1.198279 -0.280101 -0.219119 -0.266126 -0.383418 -0.064138 -0.084573 -0.069223 -0.098806 -0.082383 -0.358399 -0.455216 -0.556177 0.185175 0.112285 0.252292 0.179083 0.063002 0.168169 0.115431 0.103272 0.124530 0.147688 0.012045 -0.020051 0.276478 0.00000 -1.51619460e+00 1.85147619e+00 -3.58443060e-01 2.94653676e+02 2.21296400e+01 2.33759108e+02 6.42196595e+00 -2.73239778e+00 1.68270263e+02 -8.5518 -0.0014 -0.0008 -0.0006 4.0026 6.6502 15.8448 23.1462 33.1639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4191 23.0220 31.7216 42.6547 46.3048 49.9758 64.4738 86.0760 91.1329 110.0617 118.8348 131.2651 140.4028 150.2107 162.1005 168.1969 179.8189 187.7512 192.5083 198.5071 219.2409 221.6154 240.2257 248.3593 255.1774 261.6588 283.2528 288.0926 303.4754 338.7744 343.5370 350.7024 368.7865 378.0507 387.8749 407.3935 413.3944 418.7100 426.5150 433.8338 452.5804 461.1738 468.6894 496.4225 520.4296 553.5498 555.8595 585.0009 599.7686 624.4216 627.3107 646.4020 692.9887 718.0762 753.4401 782.0119 804.6085 826.5966 849.2763 851.7380 858.9548 894.6178 902.4259 909.7623 943.8238 947.8090 952.3325 965.1063 986.5557 994.2399 997.1846 1005.7001 1017.7528 1028.1552 1050.2578 1057.0222 1067.4828 1076.6322 1086.9434 1099.7222 1102.7055 1103.6778 1111.3742 1111.8499 1155.8762 1163.5390 1173.8503 1191.7579 1204.7853 1233.7766 1236.8787 1246.7806 1259.0579 1267.0816 1276.2701 1288.5077 1302.0950 1313.9877 1321.3788 1330.8758 1339.2950 1345.4219 1353.6833 1362.7317 1366.2310 1371.1189 1373.3721 1378.8428 1387.0854 1389.4235 1392.3267 1394.6137 1404.2300 1424.2997 1430.3829 1461.6645 1462.7474 1470.9396 1472.4060 1473.8356 2909.8177 2923.9820 2953.9250 2986.0794 2990.1507 2998.8829 3002.5182 3003.1514 3034.1474 3044.4290 3046.4349 3067.9414 3069.2808 3090.3338 3095.5346 3101.9877 3109.8311 3110.5881 3139.9896 3357.7167 3400.5655 3497.8748 3525.8696 3572.6968 5.0335 7.3675 5.4271 5.9500 3.7345 5.1524 5.4018 5.5872 1.2501 7.0675 6.3385 4.6964 4.5155 3.9750 1.1094 4.3398 5.6969 1.9624 2.1692 5.8208 2.9079 5.0772 8.5502 6.2056 4.4788 4.4758 3.8352 7.8185 7.5270 3.0999 6.4882 4.0375 4.8166 1.9566 3.6599 2.6202 3.9957 5.2595 4.0644 1.5001 1.1495 5.2428 6.7028 7.9517 4.3721 10.6272 4.9882 4.6216 3.9452 1.1988 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