Gaussian 09 GINC-KIMIK2022 CBGUSER 000278110 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.27719999999977 0 1 AuxInfo=1/0/N:24,18,11,16,17,9,10,13,14,7,8,21,22,19,20,23,12,15,5,6,3,4,2,1/E:(4,5)(8,9)(12,13)(14,15)(21,22)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:48SOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s6;s7;s8;s9s10;s5;s12;s12;s1;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8682.inp" -scrdir="/scratch/" chk=000278110.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278110 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 2 3 4 15 6 6 7 12 25 8 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 14 16 37 17 38 19 20 18 39 18 40 41 21 42 22 43 23 44 23 45 24 46 47 48 1.681 1.4468 1.4429 1.7154 1.4481 1.5495 1.5413 1.5166 1.1226 1.5347 1.1205 1.5344 1.1075 1.1099 1.5306 1.1135 1.1096 1.5339 1.1066 1.1117 1.5342 1.1149 1.1078 1.108 1.105 1.4023 1.4041 1.3985 1.088 1.3958 1.0922 1.4002 1.4005 1.3976 1.0885 1.3995 1.0881 1.0873 1.3944 1.0965 1.3939 1.0965 1.4062 1.0886 1.4068 1.0886 1.4913 1.1019 1.0993 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 12 2 2 2 5 5 8 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 5 5 13 12 12 16 12 12 17 1 1 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 23 23 23 46 46 47 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 4 15 4 15 15 6 7 12 25 12 25 25 5 8 26 8 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 14 14 16 37 37 17 38 38 19 20 20 18 39 39 18 40 40 17 41 41 21 42 42 22 43 43 23 44 44 23 45 45 22 24 24 46 47 48 47 48 48 106.1919 106.8076 99.3487 120.0937 111.3721 110.7135 119.4877 114.7073 110.426 106.3175 108.9315 107.385 108.8734 106.0903 113.3054 105.3805 113.1089 109.8931 108.7548 115.3354 108.0448 108.9518 109.8501 108.1019 106.1737 116.2234 109.1847 108.051 108.87 109.3877 104.4814 115.2703 108.6967 108.419 109.5017 108.6761 105.8613 114.2916 109.3798 108.621 109.4093 109.4728 105.2758 111.8589 109.0275 110.7261 108.7312 110.6817 105.5885 119.9974 120.5741 119.4257 120.1442 120.2347 119.621 120.2709 119.1791 120.55 120.1153 120.0067 119.878 120.2457 119.7793 119.9749 120.1582 119.9226 119.9191 119.7552 120.1384 120.1064 120.1945 120.0215 119.7826 120.1952 120.0372 119.7658 120.0929 119.8463 120.0608 120.0931 119.8663 120.0406 119.546 120.239 120.2118 110.6513 112.5967 112.5948 106.8878 106.9104 106.8489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 15 2 2 3 3 4 4 1 1 1 7 7 7 12 12 12 25 25 25 6 6 6 12 12 12 25 25 25 6 6 7 7 25 25 2 2 2 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 5 5 14 14 5 5 13 13 12 12 37 37 12 12 38 38 1 1 20 20 1 1 19 19 13 13 39 39 14 14 40 40 15 15 42 42 15 15 43 43 19 19 44 44 20 20 45 45 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 2 2 2 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 19 20 19 20 19 20 5 8 26 2 8 26 2 8 26 2 8 26 9 27 28 9 27 28 9 27 28 13 14 13 14 13 14 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 21 42 21 42 22 43 22 43 17 41 17 41 16 41 16 41 23 44 23 44 23 45 23 45 22 24 22 24 21 24 21 24 46 47 48 46 47 48 31.1243 -98.1577 146.7435 89.3371 -90.6981 -159.0766 20.8882 -22.7216 157.2432 175.9573 51.2747 -67.5143 -36.7516 88.0525 -150.2008 86.7831 -148.4129 -26.6662 -155.2673 -30.4633 91.2834 -47.3942 -170.7182 74.3449 -171.7234 64.9526 -49.9843 70.5189 -52.8051 -167.742 126.2669 -54.3547 -106.9156 72.4628 9.8974 -170.7242 53.6001 -69.9805 176.9486 -67.1918 169.2275 56.1567 170.4243 46.8437 -66.2272 -31.3935 -154.725 90.6412 90.9704 -32.3611 -146.9949 -153.5889 83.0795 -31.5543 54.2684 -68.7738 176.8175 178.0121 54.9698 -59.4388 -68.3825 168.5753 54.1666 88.2527 -151.459 -35.7106 -148.843 -28.5547 87.1937 -33.6437 86.6446 -157.607 -76.8815 162.6573 47.1067 46.1447 -74.3164 170.1329 161.0343 40.5732 -74.9775 179.4845 -0.3949 0.0989 -179.7805 -179.4961 0.5433 -0.1142 179.9252 -0.0219 179.9794 179.8582 -0.1405 0.0522 179.9915 -179.9877 -0.0485 -179.7908 0.6414 0.2443 -179.3235 179.8116 -0.6772 -0.2235 179.2877 -0.0408 179.9747 179.9579 -0.0266 0.0256 -179.9898 -179.9136 0.071 -0.1223 179.9375 179.4465 -0.4937 0.0807 179.9784 -179.4317 0.4659 -0.0207 179.3212 179.9194 -0.7388 0.0415 -179.3006 -179.856 0.8019 -89.8344 29.7116 150.5921 89.5031 -150.9509 -30.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 96716 LenC2= 16900 LenP2D= 51931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.29D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00357 0.00489 0.00640 0.00771 0.00806 0.00964 0.01158 0.01484 0.01554 0.01589 0.01845 0.01865 0.02009 0.02024 0.02064 0.02074 0.02086 0.02087 0.02104 0.02106 0.02110 0.02114 0.02115 0.02118 0.02124 0.02132 0.02151 0.02206 0.03239 0.03374 0.03724 0.04304 0.04441 0.04652 0.04675 0.04801 0.04841 0.05265 0.05655 0.05925 0.06382 0.06924 0.07157 0.07320 0.07698 0.07758 0.08403 0.08887 0.08907 0.09045 0.09277 0.09606 0.10693 0.11463 0.12458 0.12695 0.13691 0.14095 0.15108 0.15798 0.15964 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16009 0.16060 0.16235 0.17773 0.19675 0.19854 0.19969 0.21258 0.21648 0.21999 0.22019 0.22081 0.23056 0.23617 0.24693 0.24995 0.25028 0.25387 0.25872 0.27626 0.27793 0.28117 0.28823 0.29189 0.29396 0.29529 0.29932 0.31349 0.31729 0.32128 0.32270 0.32309 0.32565 0.32684 0.32752 0.32845 0.32866 0.32931 0.33064 0.33419 0.33486 0.33589 0.33764 0.34046 0.34076 0.34108 0.34864 0.34975 0.34990 0.35007 0.35043 0.35106 0.35585 0.39128 0.41253 0.41658 0.41757 0.41832 0.44952 0.45072 0.45342 0.45768 0.45869 0.45945 0.46294 0.52625 0.64865 0.97405 RFO step: Lambda=-1.49917334D-07. 1 2 3 0.00125264 0.00000106 0.00000000 0.00000083 0.00000027 0.00000027 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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2.08281 2.08780 2.10722 2.08012 2.09584 2.05968 2.06307 2.16020 2.09558 2.09233 2.09528 2.10090 2.09036 2.09190 2.08397 2.09895 2.10026 2.05099 2.10389 2.12810 2.05023 2.10774 2.12497 2.11580 2.08108 2.08630 2.11618 2.08049 2.08652 2.07290 2.10480 2.10544 1.93232 1.94762 1.94834 1.87194 1.87247 1.88771 0.57477 -1.73921 2.56360 1.63661 -1.52716 -2.69094 0.42847 -0.33831 2.78110 -2.77369 1.30754 -0.76178 -0.73177 1.44604 -2.73915 1.49067 -2.61470 -0.51671 -2.77824 -0.60042 1.49757 -0.69300 -2.84343 1.45589 -2.93113 1.20164 -0.78224 1.31505 -0.83538 -2.81925 2.02795 -1.12356 -1.98192 1.14976 0.05534 -3.09616 0.93362 -1.21380 3.08638 -1.18569 2.95007 0.96707 2.99926 0.85184 -1.13116 -0.62301 -2.77271 1.50256 1.49588 -0.65382 -2.66174 -2.77542 1.35806 -0.64986 0.93615 -1.20254 3.07801 3.07927 0.94058 -1.06206 -1.18764 2.95686 0.95422 1.48431 -2.71239 -0.68853 -2.66750 -0.58101 1.44285 -0.65101 1.43548 -2.82385 -1.25769 2.93199 0.91642 0.88440 -1.20910 3.05851 2.90236 0.80885 -1.20672 3.13164 -0.00850 -0.00031 -3.14045 -3.13598 0.01148 -0.00409 -3.13982 0.00282 -3.13888 -3.14023 0.00125 0.00601 3.14139 -3.14150 -0.00612 3.12208 0.00193 0.00399 -3.11615 -3.12042 -0.00219 -0.00238 3.11585 -0.00095 3.14147 3.14076 -0.00001 -0.00342 3.13734 -3.13880 0.00197 0.00308 -3.13552 3.12291 -0.01569 -0.00635 3.13150 -3.12433 0.01351 -0.01136 3.11917 3.12723 -0.02543 0.01306 -3.11747 -3.12478 0.02788 -1.55544 0.52824 2.64294 1.57488 -2.62463 -0.50992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000016 0.005750 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.329467e-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 1 1 2 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 2 3 4 15 6 6 7 12 25 8 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 14 16 37 17 38 19 20 18 39 18 40 41 21 42 22 43 23 44 23 45 24 46 47 48 1.8796 1.6241 1.6201 1.8727 1.4891 1.565 1.5606 1.5307 1.1092 1.5446 1.1102 1.5515 1.1085 1.1055 1.545 1.1086 1.1101 1.5508 1.1083 1.1067 1.549 1.1075 1.1085 1.1081 1.1103 1.4176 1.421 1.4144 1.0976 1.4116 1.0959 1.4032 1.4042 1.413 1.0961 1.4152 1.0966 1.0959 1.412 1.0945 1.4116 1.0949 1.4204 1.0958 1.4211 1.0958 1.5172 1.1072 1.1036 1.1036 -DE/DX = -0.0002|-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 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 2 2 2 3 3 4 1 6 6 6 7 7 12 2 2 2 5 5 8 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 5 5 13 12 12 16 12 12 17 1 1 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 23 23 23 46 46 47 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 4 15 4 15 15 6 7 12 25 12 25 25 5 8 26 8 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 14 14 16 37 37 17 38 38 19 20 20 18 39 39 18 40 40 17 41 41 21 42 42 22 43 43 23 44 44 23 45 45 22 24 24 46 47 48 47 48 48 107.7439 108.9274 97.5054 120.7093 110.0978 109.3347 113.1893 115.6901 111.9745 103.5396 110.1479 107.4455 107.42 106.1882 112.4296 107.5126 114.6772 107.8844 107.8554 117.5546 106.1872 108.5618 109.7188 108.1753 106.067 117.2595 108.085 106.5312 108.5735 109.7635 106.065 116.4873 107.4573 108.7176 109.4744 107.6594 106.6299 115.9678 108.8174 107.4005 108.4475 109.437 106.3576 112.9946 108.5363 110.6315 107.8374 110.4926 106.0486 120.5409 121.0777 118.3788 121.0424 119.3353 119.6223 120.734 119.1797 120.0855 118.019 118.2117 123.7562 120.0676 119.8806 120.0518 120.3739 119.7681 119.8571 119.4025 120.2617 120.3358 117.5198 120.5381 121.9303 117.4782 120.7573 121.7504 121.2293 119.2338 119.5367 121.2489 119.2005 119.5503 118.7634 120.5998 120.6337 110.709 111.5882 111.6275 107.2582 107.2863 108.1644 -DE/DX = -0.0001|-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|-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 3 4 15 2 2 3 3 4 4 1 1 1 7 7 7 12 12 12 25 25 25 6 6 6 12 12 12 25 25 25 6 6 7 7 25 25 2 2 2 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 5 5 14 14 5 5 13 13 12 12 37 37 12 12 38 38 1 1 20 20 1 1 19 19 13 13 39 39 14 14 40 40 15 15 42 42 15 15 43 43 19 19 44 44 20 20 45 45 21 21 21 22 22 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 2 2 2 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 6 6 6 19 20 19 20 19 20 5 8 26 2 8 26 2 8 26 2 8 26 9 27 28 9 27 28 9 27 28 13 14 13 14 13 14 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 21 42 21 42 22 43 22 43 17 41 17 41 16 41 16 41 23 44 23 44 23 45 23 45 22 24 22 24 21 24 21 24 46 47 48 46 47 32.9505 -99.6253 146.9082 93.7402 -87.5229 -154.2024 24.5345 -19.3983 159.3386 -158.9835 74.8487 -43.7113 -41.9374 82.8558 -156.9568 85.3837 -149.8231 -29.6357 -159.1979 -34.4047 85.7826 -39.7139 -162.9264 83.4032 -167.9426 68.8448 -44.8256 75.3418 -47.8707 -161.5412 116.2703 -64.3293 -113.4905 65.91 3.241 -177.3585 53.5059 -69.5321 176.853 -67.9324 169.0296 55.4148 171.8642 48.8262 -64.7887 -35.7034 -158.8768 86.0794 85.6992 -37.4743 -152.5181 -159.0164 77.8102 -37.2336 53.636 -68.8988 176.3552 176.4239 53.8891 -60.8569 -68.0489 169.4163 54.6703 85.0665 -155.3788 -39.4151 -152.8114 -33.2568 82.707 -37.2713 82.2833 -161.7529 -72.0673 167.9765 52.4901 50.6623 -69.294 175.2197 166.2914 46.3351 -69.1513 179.4097 -0.5114 -0.0067 -179.9278 -179.6574 0.6722 -0.2443 -179.9147 0.1574 -179.8483 -179.9217 0.0726 0.3464 179.9895 -179.9861 -0.3431 178.8913 0.1192 0.2301 -178.5419 -178.7932 -0.1335 -0.1344 178.5252 -0.058 179.9933 179.9477 -0.001 -0.1915 179.7572 -179.8342 0.1145 0.174 -179.6536 178.9278 -0.8998 -0.3682 179.4173 -179.0137 0.7718 -0.6507 178.7159 179.1764 -1.457 0.7513 -178.6151 -179.0335 1.6001 -89.1958 30.1901 151.3572 90.159 -150.4552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.27719999999977 AuxInfo=1/0/N:24,18,11,16,17,9,10,13,14,7,8,21,22,19,20,23,12,15,5,6,3,4,2,1/E:(4,5)(8,9)(12,13)(14,15)(21,22)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:48SOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s6;s7;s8;s9s10;s5;s12;s12;s1;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.680972 0.000000 1.446758 2.505015 0.000000 1.442859 2.512005 2.503663 0.000000 4.002578 2.396192 4.388734 4.628397 0.000000 2.705344 1.448058 2.888790 3.448514 1.549548 0.000000 4.340670 2.740279 5.148628 4.643845 1.541294 2.602543 0.000000 3.139595 2.492119 3.129674 3.377833 2.573546 1.534707 3.411310 0.000000 4.258807 3.020837 5.215591 4.066963 2.598864 3.059270 1.534426 3.248257 0.000000 3.589369 3.039222 4.023122 3.211943 3.216687 2.602650 3.383908 1.530552 2.541454 0.000000 4.554855 3.546410 5.212444 4.223821 2.946424 3.109148 2.591717 2.574520 1.533942 1.534155 0.000000 4.703363 3.144036 4.944127 5.628471 1.516581 2.518217 2.488443 3.823471 3.892883 4.690630 4.440928 0.000000 6.024034 4.496231 6.104733 6.943434 2.528404 3.644018 3.466501 4.710762 4.866817 5.615673 5.232424 1.402260 0.000000 4.451247 3.089820 4.759786 5.556758 2.537239 3.034049 3.159438 4.543273 4.529284 5.427185 5.332420 1.404051 2.423274 0.000000 1.715443 2.589450 2.616243 2.602976 4.887501 3.894097 5.012955 4.712459 5.157648 5.130325 5.841117 5.201015 6.562466 4.489341 0.000000 6.929750 5.487563 6.941256 7.985539 3.815729 4.794790 4.642722 5.970789 6.119647 6.953369 6.602317 2.427269 1.398475 2.794380 7.217173 0.000000 5.617401 4.410015 5.794455 6.814588 3.820358 4.348573 4.417293 5.838007 5.853597 6.800359 6.679898 2.428047 2.796626 1.395798 5.403772 2.419392 0.000000 6.760532 5.456326 6.810342 7.933547 4.323203 5.083366 5.033659 6.452519 6.540910 7.466638 7.228819 2.806662 2.424487 2.422731 6.723596 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5.920581 5.111536 3.084447 3.185324 2.637892 2.623398 1.550815 1.548986 0.000000 4.656132 3.201688 4.640423 5.947966 1.530682 2.566162 2.534594 3.895230 3.961622 4.788280 4.591765 0.000000 5.876389 4.531218 5.587630 7.178124 2.560845 3.634896 3.583240 4.730711 5.013367 5.711306 5.442745 1.417615 0.000000 4.408034 3.215175 4.471915 5.856897 2.570606 3.190450 3.165777 4.708221 4.545353 5.563690 5.456469 1.421048 2.438030 0.000000 1.872678 2.821239 2.869644 2.853185 5.031902 4.114126 5.300657 5.052915 5.539786 5.578258 6.260368 5.179412 6.471787 4.420557 0.000000 6.711941 5.550036 6.272332 8.148507 3.867319 4.828630 4.768574 6.028680 6.269899 7.071818 6.821372 2.465391 1.414416 2.822673 7.047961 0.000000 5.464307 4.532443 5.294059 7.005050 3.869376 4.497324 4.460319 6.005715 5.899187 6.948575 6.829118 2.462155 2.816440 1.411581 5.219313 2.441874 0.000000 6.539419 5.555516 6.147071 8.077030 4.384033 5.184817 5.131204 6.577849 6.650193 7.611578 7.425138 2.853397 2.449447 2.452651 6.510444 1.412999 1.415186 0.000000 2.818640 3.608607 4.100058 3.116606 5.895437 5.050327 5.837478 5.818895 5.802750 6.008226 6.606267 6.200901 7.562394 5.436847 1.403200 8.186305 6.268055 7.622591 0.000000 2.822217 3.541752 3.162277 4.104966 5.314877 4.607369 5.733929 5.789619 6.303561 6.537430 7.120825 5.046908 6.199939 4.026252 1.404202 6.501834 4.467911 5.749035 2.475980 0.000000 4.129977 4.786895 5.237605 4.511125 6.891643 6.230894 6.717411 7.132061 6.790794 7.310621 7.764992 6.994138 8.325654 6.017135 2.406984 8.778383 6.622155 8.022107 1.411976 2.837141 0.000000 4.131904 4.737701 4.549649 5.233803 6.409193 5.882463 6.629877 7.108651 7.219190 7.746413 8.202578 6.009204 7.128238 4.799319 2.407023 7.255294 4.977732 6.294895 2.836551 1.411640 2.445292 0.000000 4.669454 5.272061 5.441532 5.420019 7.131118 6.602352 7.085813 7.710913 7.448432 8.101068 8.503611 6.923593 8.145416 5.752485 2.796918 8.371621 6.061156 7.435527 2.467960 2.468479 1.420395 1.421053 0.000000 6.186601 6.708074 6.912831 6.889743 8.428923 8.029911 8.276126 9.181417 8.673233 9.526234 9.828303 8.107213 9.269804 6.841422 4.313984 9.352121 6.946126 8.283494 3.856207 3.856807 2.552157 2.553152 1.517224 0.000000 4.924654 3.332910 5.045986 5.757269 1.109231 2.119580 2.168846 2.595045 3.015283 3.270775 2.967282 2.142425 2.589034 3.451909 6.017904 4.001987 4.604349 4.830004 6.894483 6.324087 7.948577 7.466248 8.216895 9.530033 0.000000 2.834074 2.108241 2.486123 3.983905 2.179206 1.110154 3.535244 2.160962 4.192016 3.549360 4.229079 2.582301 3.438253 3.106493 4.139234 4.460155 4.202628 4.781618 5.291616 4.382523 6.431492 5.716643 6.629162 8.059121 2.608004 0.000000 5.798963 3.922788 6.413785 6.563727 2.151484 3.533505 1.108510 4.220586 2.190107 4.171808 3.106121 2.799853 3.475064 3.584778 6.335754 4.606368 4.688422 5.121942 6.875170 6.659509 7.675096 7.486225 7.964856 9.072572 2.364614 4.317397 0.000000 4.585495 2.794347 5.421178 5.449795 2.180875 3.075894 1.105546 4.132150 2.167833 4.175487 3.528509 2.641893 3.845733 2.739928 4.764157 4.803630 3.970357 4.859433 5.221593 5.096754 5.933409 5.826535 6.217371 7.321869 3.059836 3.852745 1.769003 0.000000 3.054476 2.833209 3.151552 3.123490 3.540946 2.162867 4.420513 1.108633 4.214208 2.169628 3.550028 4.638982 5.473499 5.285914 4.873484 6.676205 6.517234 7.134986 5.659389 5.668262 7.029411 7.036298 7.643752 9.150602 3.598549 2.393740 5.275684 4.988608 0.000000 4.370384 3.442457 4.342012 4.734613 2.785032 2.143334 3.792556 1.110103 3.812514 2.186157 2.948885 3.958643 4.472897 5.014557 6.005159 5.794264 6.217441 6.555865 6.860557 6.602261 8.149799 7.936507 8.641135 10.100953 2.322301 2.476868 4.343750 4.643977 1.772719 0.000000 5.803100 4.098445 6.874758 6.006170 3.542858 4.188091 2.160351 4.343832 1.108263 3.486125 2.186151 4.692812 5.649953 5.226576 6.358203 6.845973 6.498810 7.218615 6.467263 7.106977 7.327330 7.892014 8.001983 9.114971 3.814580 5.258557 2.356716 2.592251 5.283323 4.793718 0.000000 4.131491 2.612572 5.358640 4.262671 3.118387 3.126881 2.175809 3.364120 1.106744 2.638263 2.161307 4.335027 5.563369 4.635803 4.733547 6.751733 6.006243 6.944461 4.833192 5.642791 5.837277 6.516225 6.614222 7.852729 3.708800 4.201183 3.054498 2.349082 4.084653 4.159732 1.776284 0.000000 3.620948 2.850211 4.650028 3.144498 3.809527 2.959433 3.743932 2.171943 2.741635 1.107463 2.170596 5.222580 6.320075 5.746213 4.967254 7.617602 7.143498 7.978936 5.200124 6.082984 6.509813 7.226256 7.427369 8.839426 4.055373 3.874759 4.638155 4.248883 2.447728 3.087193 3.597775 2.336700 0.000000 4.882118 4.099387 5.480652 4.460411 4.237276 3.546849 4.431948 2.154127 3.521286 1.108534 2.184264 5.715361 6.504313 6.578993 6.469578 7.884130 7.941523 8.523286 6.870644 7.468714 8.210857 8.711542 9.056579 10.498727 4.001052 4.311205 5.063142 5.247235 2.472225 2.450151 4.280873 3.630801 1.773927 0.000000 5.879381 4.517299 6.818794 5.642348 4.170257 4.242433 3.524065 3.533686 2.173820 2.163043 1.108090 5.659081 6.493038 6.482073 6.995824 7.866874 7.854971 8.471473 7.164236 7.960497 8.301090 8.989695 9.156392 10.443611 4.025729 5.290037 3.869358 4.326784 4.323051 3.846713 2.350348 2.632625 2.538731 2.403783 0.000000 5.747393 4.195164 6.331781 5.928316 2.993406 3.404272 2.777875 2.843562 2.202560 2.199173 1.110316 4.421447 5.004216 5.508241 6.971897 6.404211 6.802916 7.192191 7.463790 7.693054 8.611716 8.809464 9.237638 10.561529 2.497994 4.319145 2.918091 3.836497 3.866177 2.740714 2.690530 3.075979 3.098159 2.592469 1.772265 0.000000 6.379116 4.986413 6.065737 7.539061 2.756974 3.848079 3.797651 4.624053 5.070881 5.555664 5.229047 2.176881 1.097558 3.433962 7.206265 2.177120 3.913990 3.441028 8.277593 7.068733 9.142874 8.079891 9.067902 10.244674 2.317984 3.723620 3.541610 4.329184 5.424123 4.131453 5.679302 5.771247 6.323060 6.210480 6.237295 4.594280 0.000000 3.711163 2.585516 4.095470 5.111883 2.768257 3.061328 3.063492 4.577772 4.209557 5.277555 5.250451 2.176874 3.430757 1.095859 3.483037 3.918532 2.178155 3.445133 4.394049 3.221714 4.963399 3.978320 4.797735 5.942220 3.823690 3.156566 3.728838 2.400679 5.076843 5.115353 4.902181 4.054127 5.254076 6.344328 6.213301 5.522476 4.338885 0.000000 7.699479 6.558918 7.151766 9.117536 4.738692 5.716425 5.650295 6.789081 7.126384 7.850724 7.566650 3.454147 2.178672 3.918715 8.104205 1.096061 3.437632 2.179237 9.266072 7.531021 9.861001 8.274814 9.422457 10.373037 4.674813 5.304993 5.358217 5.777632 7.434766 6.409495 7.660389 7.692908 8.483383 8.584875 8.590970 7.026390 2.502973 5.014573 0.000000 5.682608 4.979887 5.572548 7.235525 4.744731 5.217088 5.185704 6.756661 6.542051 7.656284 7.582552 3.452292 3.913077 2.175393 5.078489 3.436517 1.096648 2.179596 6.046067 4.127056 6.178486 4.347903 5.427431 6.150141 5.577789 4.920233 5.485526 4.515804 7.183435 7.083748 7.104689 6.503778 7.718524 8.682487 8.575047 7.667513 5.010630 2.505410 4.345637 0.000000 7.429185 6.565731 6.954361 9.002101 5.479931 6.245658 6.188576 7.641379 7.714046 8.701230 8.516813 3.949302 3.444076 3.446306 7.258768 2.181358 2.184121 1.095905 8.365249 6.347511 8.637479 6.730655 7.901504 8.605055 5.903839 5.780713 6.133720 5.858808 8.156534 7.602708 8.245280 7.990833 9.053594 9.609010 9.557947 8.271261 4.347261 4.351224 2.514170 2.514650 0.000000 2.926601 3.687313 4.399479 2.650673 6.043744 5.112838 5.880349 5.614266 5.557075 5.570646 6.226051 6.600681 7.989175 6.027916 2.174306 8.760349 7.010746 8.334161 1.094496 3.457939 2.196881 3.930612 3.468723 4.747423 6.966732 5.503171 6.944248 5.389653 5.415144 6.706367 6.190853 4.508251 4.638540 6.344099 6.649795 7.174468 8.597007 4.993907 9.834634 6.903810 9.150240 0.000000 2.936376 3.575093 2.724165 4.425419 5.012964 4.319839 5.701116 5.564430 6.446608 6.536908 7.155898 4.561036 5.561616 3.593607 2.177877 5.772651 3.902264 5.048173 3.459720 1.094909 3.931690 2.195045 3.468469 4.746657 5.944180 3.856582 6.567117 5.177643 5.435094 6.238106 7.321570 5.936712 6.248547 7.439998 8.087623 7.590716 6.431877 3.045730 6.750771 3.659096 5.622458 4.347825 0.000000 4.987786 5.590858 6.202039 5.099375 7.700305 7.068518 7.364371 7.868035 7.277176 7.869564 8.268689 7.895660 9.253008 6.949073 3.402895 9.740274 7.579093 8.989716 2.169299 3.932959 1.095837 3.439322 2.180149 2.755735 8.746806 7.365876 8.302183 6.568759 7.772468 8.920879 7.701357 6.269173 6.985360 8.732614 8.684760 9.183009 10.047905 5.873322 10.829334 7.120124 9.603721 2.526212 5.027443 0.000000 4.990613 5.516669 5.147272 6.206318 6.921465 6.517104 7.223537 7.830889 7.977867 8.579353 8.989435 6.292486 7.262798 4.989255 3.402942 7.175538 4.853315 6.072989 3.932344 2.168630 3.439289 1.095831 2.180883 2.757362 7.956811 6.231250 7.991469 6.398144 7.783804 8.572908 8.637827 7.363967 8.142290 9.556647 9.828992 9.511733 8.273008 4.342102 8.134320 4.057236 6.337579 5.026316 2.522584 4.346300 0.000000 6.650724 6.876903 7.453074 7.409781 8.381456 8.180580 8.076654 9.393700 8.523211 9.666741 9.794009 8.009526 9.148422 6.717604 4.807345 9.191265 6.770258 8.095903 4.343278 4.348330 3.075434 3.083306 2.171658 1.107248 9.490213 8.291223 8.778571 7.053721 9.490119 10.288492 8.851823 7.761544 9.019412 10.684132 10.387914 10.499484 10.138310 5.842959 10.203332 5.944860 8.390266 5.194756 5.200524 3.183450 3.197719 0.000000 6.675518 7.318579 7.505179 7.148315 9.191897 8.706079 8.971161 9.747441 9.210342 9.983392 10.329134 8.996805 10.210842 7.784377 4.835412 10.366122 7.980662 9.336451 4.109159 4.615101 2.716958 3.426340 2.179908 1.103586 10.288131 8.790678 9.804630 8.037860 9.659051 10.720523 9.619036 8.313021 9.205998 10.911088 10.861824 11.135991 11.154427 6.833233 11.401871 7.220217 9.689224 4.831038 5.574202 2.511759 3.748647 1.780155 0.000000 6.677357 7.292450 7.172092 7.501707 8.928084 8.524303 8.916804 9.733070 9.439553 10.218160 10.568850 8.454950 9.519795 7.133193 4.836204 9.460042 7.046809 8.305986 4.616850 4.108275 3.428602 2.715083 2.180388 1.103574 10.015673 8.420177 9.689707 7.973117 9.662472 10.600805 9.933174 8.668654 9.586604 11.189302 11.250591 11.243524 10.532019 6.338762 10.433160 6.161425 8.506034 5.577848 4.827234 3.752242 2.507066 1.780466 1.787490 0.000000 0.2564432 0.1691856 0.1246469 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= 289 290 290 290 290 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 19306 NPrTT= 96716 LenC2= 16761 LenP2D= 51124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.45D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 290 290 290 290 290 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1397.87838009779 -1397.95187860137 -0.073498503589 -1398.42244508905 -0.470566487679 -1398.40729958495 0.015145504105 -1398.59118140037 -0.183881815422 -1398.61562443606 -0.024443035685 -1398.61819182555 -0.002567389495 -1398.61904033735 -0.000848511804 -1398.61909307434 -0.000052736984 -1398.61909688962 -0.000003815278 -1398.61914855785 -0.000051668237 -1398.61915763763 -0.000009079777 -1398.61915718040 0.000000457231 -1398.61915774759 -0.000000567188 -1398.61915776522 -0.000000017637 -1398.61915776697 -0.000000001749 -1398.61915776723 -0.000000000257 -1398.61915776726 -0.000000000028 -1398.61915776716 0.000000000098 -1398.61915777 19 1.394619752680e+03 -7.941388750296e+03 2.815329505204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. 6.35898656e-01 1.46509008e+00 9.85760659e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012253336 0.074536428 0.066857006 -0.024280767 0.014793929 0.049770490 -0.035606647 0.039604071 -0.178485992 0.063807517 -0.169299756 0.046332750 -0.007776774 0.002022042 -0.002425173 -0.018759298 0.001628167 -0.017810663 0.005061612 0.003151769 0.008329670 0.001373823 -0.004561089 -0.015481449 0.007724646 -0.003380423 0.009557254 0.006338234 -0.009003122 -0.000625836 0.000464715 -0.009205598 0.003116005 -0.003982720 -0.011625845 -0.001944212 -0.003212765 -0.001112342 0.000137173 0.009271648 -0.001593602 0.001240328 0.039032554 0.042837790 0.024021353 -0.010329172 0.003273808 -0.000236530 0.006411425 0.006055171 0.000591080 -0.002120118 0.009904432 0.000610023 -0.003355237 -0.017384732 0.007507772 -0.012870185 0.002717690 -0.014136724 0.000910149 0.000302804 -0.000050887 0.001143093 0.000309944 -0.000024608 0.004318386 0.003845419 0.001701231 0.008834248 0.009674683 0.005114186 0.007736739 0.006383187 0.000171197 -0.004836790 -0.006391673 0.003596234 -0.001513546 0.001164129 -0.001707333 -0.003040420 -0.000307006 -0.001154204 -0.001166682 0.001200620 0.003282325 -0.000703475 0.002698835 0.002119360 -0.000738625 0.000702665 0.001510570 -0.003856366 -0.002081883 -0.000141709 -0.006484711 -0.000492106 -0.000079746 -0.001427243 0.000908294 -0.002139506 0.000796432 -0.000036579 -0.000282546 -0.002812827 -0.000504169 -0.000408455 -0.003620195 -0.004882850 -0.000861801 0.001900500 -0.000524354 0.000248753 -0.005035672 0.001972872 -0.000281343 0.004080058 0.003857505 0.000547839 -0.001476150 0.005785708 0.000279854 -0.000689273 -0.000247516 -0.001563184 -0.000293665 -0.001646466 -0.000013947 0.002718366 -0.000793217 0.003220764 0.000596450 0.003792066 -0.001925372 -0.001453647 0.002401891 0.002815937 0.001601126 -0.002465545 0.001986701 -0.000425417 0.002013950 -0.002884635 0.178485992 0.025071797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1398.70136773599 -1398.70140060738 -0.000032871390 -1398.70138907260 0.000011534778 -1398.70140234007 -0.000013267470 -1398.70157880017 -0.000176460101 -1398.70158515098 -0.000006350804 -1398.70158006154 0.000005089435 -1398.70158550945 -0.000005447913 -1398.70158590072 -0.000000391265 -1398.70158590174 -0.000000001021 -1398.70158590249 -0.000000000745 -1398.70158590283 -0.000000000340 -1398.70158590281 0.000000000016 -1398.70158590 13 1.392458931288e+03 -7.794188972233e+03 2.743471042286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.307440 -18.794979 -18.779131 -18.777267 -9.968981 -9.951897 -9.948357 -9.943213 -9.943006 -9.934895 -9.934613 -9.913377 -9.911886 -9.910282 -9.903846 -9.903627 -9.903006 -9.901814 -9.897788 -9.889621 -9.887093 -9.882908 -9.881396 -9.879778 -7.898223 -5.918047 -5.916538 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0.79852 -0.03707 -0.18678 0.07441 1.17418 0.81433 0.72349 0.73363 0.90820 0.91008 0.91747 0.20086 0.20428 0.21147 0.51566 0.27537 0.51151 0.22363 0.51560 0.27494 0.51573 0.25364 0.51201 0.25521 0.51214 0.28671 0.51552 0.29315 0.51289 0.26753 0.51175 0.26559 0.51480 0.28878 0.51533 0.29232 0.51431 0.30236 0.51688 0.25127 0.51412 0.22820 0.51636 0.25971 0.51675 0.26481 0.51616 0.25782 0.50672 0.20658 0.50641 0.20635 0.51402 0.23951 0.51415 0.23915 0.50524 0.25036 0.50910 0.25863 0.50920 0.25902 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 S O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.969624 -0.436605 -0.514878 -0.503290 -0.251900 -0.032246 -0.441973 -0.459702 -0.401737 -0.380446 -0.362598 0.481382 -0.475252 -0.368927 -0.034243 -0.219971 -0.247264 -0.251334 -0.244725 -0.232333 -0.361212 -0.372975 0.453573 -0.797993 0.208973 0.264860 0.209462 0.230632 0.232780 0.201158 0.191326 0.219581 0.222661 0.196418 0.192357 0.183329 0.231854 0.257681 0.223934 0.218441 0.226021 0.286701 0.287241 0.246473 0.246694 0.244395 0.232270 0.231782 0.00000 5.05446277e-01 1.26459592e+00 1.44930419e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2847 3.2143 3.6838 5.0549 -126.8029 -142.0819 -163.0972 15.4362 14.0174 -2.9369 17.1911 1.9121 -19.1032 15.4362 14.0174 -2.9369 -10.7216 127.0499 47.2085 -22.6218 63.2295 41.5773 -19.8619 21.5425 19.0577 -1.0214 -6104.3278 -4300.6691 -1516.7270 -337.8738 400.2946 -346.8299 -198.0991 155.8218 -201.0456 -1737.8855 -1391.1759 -1015.9440 -49.0649 109.9503 -83.1791 0 -1398.7015859 8.158E-9 3.265E-5 12.7811641,1.4215988,-14.2027629,11.4764641,10.4215682,-2.1835274 C01 [X(C20H24O3S1)] 0.5054463 1.2645959 1.4493042 @ -0.000108833 -0.000063034 0.000223303 0.000149975 0.000019215 -0.000112232 -0.000038944 0.000036030 -0.000038012 0.000045308 -0.000008476 0.000001520 0.000029511 -0.000037052 -0.000014523 -0.000112390 -0.000005659 -0.000047009 0.000011270 -0.000011978 -0.000025757 0.000027051 0.000013073 -0.000018063 -0.000021240 0.000013632 0.000011380 -0.000034681 0.000020051 0.000027002 0.000040806 0.000019224 -0.000010569 -0.000024356 0.000030472 0.000008018 0.000009507 -0.000009076 -0.000029809 -0.000003840 -0.000007597 -0.000004557 0.000043028 0.000000837 -0.000002970 -0.000008876 0.000006959 -0.000016080 0.000021061 0.000003925 -0.000010329 -0.000003111 0.000010839 -0.000013648 -0.000024989 -0.000040238 -0.000015196 -0.000040678 -0.000022981 -0.000028197 0.000021617 0.000000208 0.000028732 0.000020178 0.000014906 -0.000002677 -0.000001274 0.000007529 -0.000002325 -0.000027999 -0.000021387 -0.000011390 0.000020108 0.000013995 0.000009622 0.000008538 -0.000011430 0.000019061 -0.000011833 0.000011943 0.000008755 -0.000011752 -0.000004219 0.000013085 -0.000002127 -0.000015730 0.000009752 0.000001971 -0.000003843 0.000006327 -0.000010300 0.000006880 0.000011656 0.000001177 -0.000003999 0.000005558 0.000003620 -0.000003843 0.000014693 -0.000003045 -0.000012324 0.000013636 0.000002753 -0.000003670 0.000010154 -0.000019600 0.000004409 0.000010239 -0.000004668 -0.000001589 -0.000008597 0.000009970 0.000003992 -0.000011472 -0.000003495 0.000006706 -0.000019163 0.000004657 0.000009371 -0.000010531 0.000002207 0.000010191 -0.000018116 -0.000000940 0.000001279 0.000012878 0.000008496 -0.000003368 -0.000001324 -0.000000094 0.000004436 0.000008924 0.000006195 -0.000001149 0.000001960 0.000007623 0.000005294 0.000012773 0.000017703 0.000004062 0.000002075 0.000004733 0.000013184 0.000001444 320.27719999999977 AuxInfo=1/0/N:24,18,11,16,17,9,10,13,14,7,8,21,22,19,20,23,12,15,5,6,3,4,2,1/E:(4,5)(8,9)(12,13)(14,15)(21,22)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:48SOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s6;s7;s8;s9s10;s5;s12;s12;s1;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000278110 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.27719999999977 0 1 AuxInfo=1/0/N:24,18,11,16,17,9,10,13,14,7,8,21,22,19,20,23,12,15,5,6,3,4,2,1/E:(4,5)(8,9)(12,13)(14,15)(21,22)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:48SOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s6;s7;s8;s9s10;s5;s12;s12;s1;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9516.inp" -scrdir="/scratch/" chk=000278110-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 000278110 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000539 0.000104 0.093745 0.024847 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.700464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2259.5573916288 296 684 296 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.27719999999977 AuxInfo=1/0/N:24,18,11,16,17,9,10,13,14,7,8,21,22,19,20,23,12,15,5,6,3,4,2,1/E:(4,5)(8,9)(12,13)(14,15)(21,22)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:48SOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s6;s7;s8;s9s10;s5;s12;s12;s1;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.879609 0.000000 1.624106 2.833961 0.000000 1.620110 2.851879 2.819561 0.000000 4.146965 2.442573 4.433456 5.118857 0.000000 2.820374 1.489077 3.078957 3.724587 1.565047 0.000000 4.723710 2.844110 5.445952 5.467616 1.560622 2.646230 0.000000 3.417356 2.521562 3.691219 3.697049 2.617954 1.544598 3.433428 0.000000 4.805492 3.085491 5.808304 5.077241 2.661375 3.104701 1.551514 3.280645 0.000000 4.110884 3.080079 4.841510 3.923335 3.299084 2.637973 3.425128 1.545010 2.584801 0.000000 5.098577 3.615065 5.920581 5.111536 3.084448 3.185324 2.637892 2.623398 1.550815 1.548986 0.000000 4.656131 3.201688 4.640422 5.947966 1.530682 2.566162 2.534594 3.895230 3.961622 4.788280 4.591765 0.000000 5.876388 4.531217 5.587629 7.178124 2.560844 3.634896 3.583240 4.730710 5.013367 5.711305 5.442746 1.417615 0.000000 4.408034 3.215174 4.471914 5.856897 2.570606 3.190451 3.165777 4.708222 4.545354 5.563691 5.456470 1.421049 2.438029 0.000000 1.872678 2.821239 2.869644 2.853186 5.031902 4.114126 5.300656 5.052915 5.539786 5.578258 6.260367 5.179411 6.471786 4.420557 0.000000 6.711941 5.550036 6.272332 8.148507 3.867318 4.828630 4.768575 6.028680 6.269899 7.071818 6.821373 2.465391 1.414417 2.822674 7.047961 0.000000 5.464307 4.532443 5.294059 7.005050 3.869376 4.497324 4.460319 6.005715 5.899188 6.948575 6.829118 2.462155 2.816440 1.411581 5.219313 2.441874 0.000000 6.539420 5.555515 6.147071 8.077031 4.384033 5.184817 5.131205 6.577849 6.650193 7.611578 7.425139 2.853397 2.449448 2.452651 6.510443 1.413000 1.415185 0.000000 2.818641 3.608607 4.100059 3.116607 5.895438 5.050327 5.837478 5.818896 5.802751 6.008227 6.606268 6.200901 7.562394 5.436847 1.403201 8.186306 6.268056 7.622592 0.000000 2.822218 3.541753 3.162277 4.104967 5.314877 4.607369 5.733930 5.789619 6.303562 6.537431 7.120826 5.046908 6.199939 4.026252 1.404203 6.501835 4.467912 5.749036 2.475980 0.000000 4.129978 4.786895 5.237606 4.511125 6.891643 6.230895 6.717411 7.132061 6.790795 7.310622 7.764992 6.994138 8.325654 6.017135 2.406985 8.778384 6.622156 8.022108 1.411976 2.837141 0.000000 4.131904 4.737701 4.549649 5.233803 6.409193 5.882463 6.629878 7.108651 7.219191 7.746413 8.202578 6.009204 7.128238 4.799319 2.407023 7.255295 4.977733 6.294895 2.836550 1.411640 2.445292 0.000000 4.669455 5.272061 5.441532 5.420019 7.131118 6.602352 7.085813 7.710913 7.448433 8.101069 8.503611 6.923594 8.145416 5.752485 2.796918 8.371621 6.061157 7.435528 2.467959 2.468478 1.420395 1.421053 0.000000 6.186601 6.708073 6.912830 6.889743 8.428923 8.029911 8.276126 9.181417 8.673234 9.526234 9.828303 8.107213 9.269804 6.841421 4.313984 9.352121 6.946127 8.283494 3.856206 3.856807 2.552157 2.553152 1.517224 0.000000 4.924654 3.332911 5.045987 5.757269 1.109232 2.119581 2.168847 2.595045 3.015284 3.270776 2.967283 2.142425 2.589033 3.451909 6.017904 4.001987 4.604349 4.830004 6.894484 6.324087 7.948578 7.466249 8.216896 9.530033 0.000000 2.834074 2.108241 2.486123 3.983905 2.179206 1.110153 3.535243 2.160962 4.192016 3.549359 4.229079 2.582300 3.438253 3.106493 4.139233 4.460155 4.202628 4.781619 5.291617 4.382524 6.431493 5.716643 6.629162 8.059121 2.608004 0.000000 5.798963 3.922788 6.413785 6.563727 2.151483 3.533505 1.108510 4.220586 2.190107 4.171808 3.106122 2.799853 3.475063 3.584779 6.335753 4.606368 4.688422 5.121942 6.875170 6.659509 7.675097 7.486225 7.964857 9.072572 2.364613 4.317397 0.000000 4.585495 2.794347 5.421178 5.449795 2.180875 3.075894 1.105546 4.132150 2.167834 4.175488 3.528510 2.641893 3.845732 2.739929 4.764157 4.803630 3.970357 4.859433 5.221593 5.096755 5.933409 5.826535 6.217371 7.321869 3.059837 3.852744 1.769004 0.000000 3.054476 2.833209 3.151552 3.123490 3.540946 2.162867 4.420513 1.108633 4.214209 2.169628 3.550028 4.638982 5.473498 5.285914 4.873484 6.676204 6.517234 7.134986 5.659389 5.668263 7.029412 7.036298 7.643752 9.150602 3.598549 2.393740 5.275684 4.988609 0.000000 4.370383 3.442457 4.342012 4.734612 2.785032 2.143334 3.792556 1.110103 3.812514 2.186156 2.948885 3.958643 4.472896 5.014558 6.005159 5.794264 6.217441 6.555865 6.860558 6.602262 8.149799 7.936507 8.641135 10.100952 2.322301 2.476868 4.343749 4.643977 1.772719 0.000000 5.803100 4.098445 6.874758 6.006170 3.542858 4.188091 2.160351 4.343832 1.108262 3.486126 2.186151 4.692813 5.649953 5.226577 6.358203 6.845973 6.498811 7.218615 6.467264 7.106978 7.327331 7.892014 8.001984 9.114972 3.814580 5.258556 2.356717 2.592252 5.283323 4.793718 0.000000 4.131492 2.612572 5.358640 4.262671 3.118388 3.126882 2.175809 3.364120 1.106745 2.638264 2.161307 4.335027 5.563369 4.635804 4.733547 6.751733 6.006244 6.944462 4.833192 5.642792 5.837278 6.516226 6.614222 7.852730 3.708801 4.201183 3.054499 2.349083 4.084653 4.159732 1.776283 0.000000 3.620947 2.850211 4.650028 3.144498 3.809526 2.959433 3.743931 2.171943 2.741634 1.107463 2.170595 5.222580 6.320074 5.746213 4.967254 7.617601 7.143498 7.978936 5.200125 6.082985 6.509814 7.226256 7.427369 8.839426 4.055373 3.874759 4.638154 4.248883 2.447728 3.087192 3.597774 2.336699 0.000000 4.882118 4.099387 5.480652 4.460411 4.237276 3.546850 4.431948 2.154127 3.521286 1.108534 2.184263 5.715361 6.504312 6.578993 6.469577 7.884129 7.941523 8.523287 6.870645 7.468715 8.210858 8.711542 9.056579 10.498727 4.001053 4.311205 5.063142 5.247235 2.472226 2.450151 4.280872 3.630800 1.773927 0.000000 5.879380 4.517299 6.818794 5.642348 4.170256 4.242433 3.524065 3.533686 2.173819 2.163043 1.108090 5.659081 6.493037 6.482073 6.995824 7.866873 7.854971 8.471473 7.164237 7.960497 8.301090 8.989695 9.156392 10.443611 4.025729 5.290036 3.869357 4.326784 4.323051 3.846713 2.350347 2.632624 2.538731 2.403783 0.000000 5.747393 4.195164 6.331781 5.928316 2.993407 3.404273 2.777875 2.843562 2.202559 2.199173 1.110316 4.421447 5.004216 5.508242 6.971897 6.404211 6.802916 7.192192 7.463791 7.693055 8.611716 8.809465 9.237638 10.561529 2.497995 4.319145 2.918091 3.836498 3.866178 2.740714 2.690529 3.075979 3.098158 2.592469 1.772265 0.000000 6.379115 4.986412 6.065736 7.539060 2.756974 3.848079 3.797651 4.624053 5.070880 5.555664 5.229047 2.176881 1.097558 3.433962 7.206264 2.177120 3.913989 3.441028 8.277593 7.068733 9.142875 8.079891 9.067902 10.244674 2.317983 3.723620 3.541610 4.329184 5.424123 4.131452 5.679302 5.771247 6.323059 6.210480 6.237294 4.594280 0.000000 3.711162 2.585515 4.095469 5.111883 2.768256 3.061328 3.063492 4.577771 4.209557 5.277555 5.250451 2.176874 3.430757 1.095859 3.483036 3.918532 2.178155 3.445134 4.394049 3.221714 4.963399 3.978321 4.797735 5.942220 3.823690 3.156566 3.728838 2.400679 5.076843 5.115352 4.902182 4.054127 5.254075 6.344328 6.213300 5.522476 4.338885 0.000000 7.699478 6.558918 7.151765 9.117535 4.738692 5.716425 5.650295 6.789081 7.126384 7.850723 7.566650 3.454147 2.178673 3.918715 8.104204 1.096061 3.437632 2.179237 9.266072 7.531021 9.861001 8.274815 9.422457 10.373037 4.674812 5.304993 5.358217 5.777632 7.434766 6.409494 7.660390 7.692909 8.483383 8.584875 8.590970 7.026390 2.502973 5.014573 0.000000 5.682608 4.979887 5.572547 7.235525 4.744731 5.217088 5.185705 6.756662 6.542052 7.656284 7.582553 3.452292 3.913077 2.175393 5.078489 3.436518 1.096648 2.179596 6.046067 4.127056 6.178486 4.347903 5.427431 6.150141 5.577789 4.920233 5.485527 4.515804 7.183435 7.083748 7.104690 6.503779 7.718524 8.682488 8.575047 7.667514 5.010631 2.505410 4.345637 0.000000 7.429185 6.565730 6.954361 9.002101 5.479931 6.245658 6.188576 7.641379 7.714046 8.701230 8.516813 3.949301 3.444076 3.446306 7.258767 2.181358 2.184121 1.095905 8.365249 6.347511 8.637480 6.730656 7.901505 8.605056 5.903838 5.780713 6.133720 5.858808 8.156533 7.602708 8.245281 7.990833 9.053593 9.609010 9.557946 8.271261 4.347261 4.351224 2.514170 2.514651 0.000000 2.926602 3.687313 4.399479 2.650674 6.043744 5.112839 5.880349 5.614267 5.557076 5.570647 6.226051 6.600681 7.989175 6.027916 2.174306 8.760349 7.010746 8.334161 1.094497 3.457939 2.196881 3.930612 3.468723 4.747422 6.966732 5.503171 6.944248 5.389653 5.415144 6.706367 6.190854 4.508251 4.638541 6.344100 6.649796 7.174469 8.597007 4.993907 9.834635 6.903810 9.150240 0.000000 2.936376 3.575092 2.724165 4.425419 5.012964 4.319838 5.701115 5.564429 6.446608 6.536908 7.155897 4.561035 5.561615 3.593606 2.177877 5.772651 3.902264 5.048173 3.459720 1.094909 3.931690 2.195045 3.468469 4.746657 5.944179 3.856582 6.567116 5.177642 5.435093 6.238105 7.321569 5.936711 6.248546 7.439997 8.087622 7.590715 6.431876 3.045729 6.750770 3.659096 5.622458 4.347825 0.000000 4.987786 5.590858 6.202039 5.099375 7.700305 7.068519 7.364371 7.868035 7.277177 7.869565 8.268689 7.895660 9.253008 6.949073 3.402895 9.740274 7.579094 8.989715 2.169298 3.932959 1.095837 3.439322 2.180149 2.755734 8.746807 7.365876 8.302184 6.568758 7.772468 8.920879 7.701358 6.269173 6.985361 8.732614 8.684760 9.183009 10.047904 5.873321 10.829334 7.120124 9.603721 2.526211 5.027443 0.000000 4.990613 5.516669 5.147272 6.206318 6.921464 6.517104 7.223536 7.830888 7.977868 8.579353 8.989434 6.292485 7.262797 4.989254 3.402941 7.175538 4.853315 6.072989 3.932343 2.168629 3.439289 1.095831 2.180884 2.757363 7.956811 6.231250 7.991469 6.398143 7.783804 8.572907 8.637827 7.363968 8.142290 9.556646 9.828992 9.511733 8.273007 4.342101 8.134319 4.057236 6.337579 5.026316 2.522584 4.346300 0.000000 6.650725 6.876903 7.453074 7.409782 8.381456 8.180580 8.076654 9.393700 8.523211 9.666741 9.794009 8.009526 9.148421 6.717604 4.807345 9.191265 6.770259 8.095903 4.343278 4.348330 3.075434 3.083306 2.171659 1.107249 9.490213 8.291223 8.778572 7.053721 9.490119 10.288492 8.851823 7.761545 9.019412 10.684132 10.387914 10.499484 10.138310 5.842959 10.203332 5.944860 8.390266 5.194756 5.200524 3.183450 3.197720 0.000000 6.675518 7.318579 7.505179 7.148316 9.191897 8.706079 8.971161 9.747441 9.210342 9.983393 10.329134 8.996805 10.210842 7.784377 4.835412 10.366123 7.980662 9.336451 4.109158 4.615101 2.716957 3.426340 2.179907 1.103586 10.288132 8.790678 9.804630 8.037860 9.659051 10.720523 9.619036 8.313022 9.205998 10.911088 10.861824 11.135991 11.154427 6.833233 11.401871 7.220217 9.689224 4.831038 5.574202 2.511758 3.748647 1.780156 0.000000 6.677358 7.292450 7.172092 7.501708 8.928084 8.524303 8.916804 9.733070 9.439554 10.218160 10.568851 8.454951 9.519795 7.133193 4.836205 9.460043 7.046810 8.305986 4.616850 4.108275 3.428603 2.715083 2.180388 1.103574 10.015674 8.420178 9.689708 7.973116 9.662473 10.600805 9.933174 8.668654 9.586605 11.189303 11.250592 11.243525 10.532020 6.338763 10.433160 6.161425 8.506035 5.577848 4.827235 3.752242 2.507066 1.780466 1.787490 0.000000 C20H24O3S 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 0 320.27719999999977 AuxInfo=1/0/N:24,18,11,16,17,9,10,13,14,7,8,21,22,19,20,23,12,15,5,6,3,4,2,1/E:(4,5)(8,9)(12,13)(14,15)(21,22)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:48SOO1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s6;s7;s8;s9s10;s5;s12;s12;s1;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2564432 0.1691856 0.1246469 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= 19306 NPrTT= 96716 LenC2= 16761 LenP2D= 51124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.45D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 290 290 290 290 290 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1397.92189791481 -1397.68950537605 0.232392538756 -1397.77780609813 -0.088300722073 -1397.58060180875 0.197204289376 -1398.60231303046 -1.021711221712 -1398.43708654801 0.165226482453 -1398.68749306821 -0.250406520203 -1398.69849997245 -0.011006904238 -1398.70099298528 -0.002493012833 -1398.70133267730 -0.000339692015 -1398.70135957457 -0.000026897270 -1398.70136849874 -0.000008924170 -1398.70142895135 -0.000060452614 -1398.70143541638 -0.000006465023 -1398.70142923046 0.000006185920 -1398.70143666204 -0.000007431583 -1398.70143826883 -0.000001606792 -1398.70143828358 -0.000000014751 -1398.70143828762 -0.000000004039 -1398.70143828789 -0.000000000268 -1398.70143828798 -0.000000000095 -1398.70143828794 0.000000000040 -1398.70143829 22 1.392459867561e+03 -7.794190367070e+03 2.743471669592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 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= 760000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.28D+02 7.09D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.97D+02 3.01D+00. 144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 9.14D-01 1.63D-01. 144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 4.29D-04 1.44D-03. 91 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 5.88D-08 2.16D-05. 8 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 4.66D-12 2.82D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.54D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.23D-14 Solved reduced A of dimension 678 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.561 14.737 273.435 29.204 -12.575 182.729 496.901 6.403 544.929 69.385 -49.162 376.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8437.600S 2018-03-25T20:47:27.000+02:00 -88.30743 -18.79498 -18.77911 -18.77726 -9.96896 -9.95190 -9.94835 -9.94320 -9.94300 -9.93489 -9.93461 -9.91337 -9.91189 -9.91027 -9.90384 -9.90362 -9.90300 -9.90181 -9.89777 -9.88961 -9.88708 -9.88290 -9.88139 -9.87976 -7.89821 -5.91804 -5.91653 -5.91539 -0.99177 -0.91095 -0.89215 -0.81648 -0.77645 -0.74463 -0.73590 -0.70941 -0.70121 -0.68371 -0.67098 -0.66869 -0.65134 -0.61624 -0.58508 -0.58289 -0.57459 -0.54803 -0.54259 -0.52781 -0.50259 -0.48628 -0.48367 -0.46020 -0.45445 -0.45001 -0.43626 -0.41819 -0.41730 -0.41060 -0.40794 -0.40619 -0.40341 -0.39614 -0.39209 -0.38507 -0.37008 -0.36681 -0.36311 -0.35686 -0.35428 -0.34653 -0.34523 -0.34030 -0.33039 -0.33015 -0.31859 -0.31436 -0.30130 -0.29215 -0.28694 -0.28158 -0.27476 -0.27037 -0.26342 -0.26001 -0.25890 -0.25466 -0.25115 -0.24826 -0.24685 -0.22932 -0.22235 -0.21413 -0.11591 -0.08306 -0.06861 -0.03560 -0.03370 -0.03276 -0.00065 0.01319 0.06700 0.07060 0.07473 0.08957 0.09239 0.09520 0.09667 0.11032 0.11318 0.11767 0.11906 0.12660 0.12993 0.13468 0.13581 0.13680 0.13942 0.14212 0.14634 0.14896 0.15658 0.15757 0.16368 0.16595 0.17187 0.17650 0.18250 0.18538 0.18793 0.19333 0.19993 0.21203 0.21616 0.22493 0.22934 0.23023 0.23860 0.24343 0.24621 0.25567 0.25877 0.26702 0.27047 0.27868 0.28026 0.28570 0.29362 0.29935 0.30128 0.30839 0.31223 0.31408 0.31871 0.32227 0.32518 0.32987 0.33258 0.33692 0.34330 0.34909 0.36002 0.36319 0.36688 0.36990 0.37502 0.37746 0.37953 0.38228 0.39101 0.39603 0.39962 0.40055 0.40554 0.40985 0.41469 0.42091 0.42378 0.43394 0.43771 0.44735 0.45545 0.46799 0.47082 0.47785 0.48253 0.49203 0.49657 0.50019 0.50951 0.51611 0.53353 0.54451 0.55924 0.56641 0.57990 0.58337 0.59336 0.59829 0.60688 0.61429 0.62127 0.62392 0.63481 0.64855 0.65600 0.66347 0.67956 0.70028 0.70735 0.71044 0.73147 0.74382 0.75693 0.77712 0.79128 0.79406 0.80844 0.81387 0.83710 0.86630 0.86770 0.87695 0.90309 0.91222 0.91965 0.93162 0.94611 0.95599 0.96099 0.97382 0.98325 0.99510 0.99776 1.01158 1.01876 1.03269 1.04823 1.05975 1.06508 1.07508 1.07576 1.10174 1.11762 1.12957 1.13325 1.13934 1.14656 1.15502 1.16990 1.18348 1.19218 1.21131 1.22283 1.23116 1.25366 1.26451 1.29413 1.32105 1.33975 1.37254 1.39874 1.41886 1.44300 1.47606 1.50699 1.52836 1.54653 1.75351 5.05535 5.12307 5.18552 7.37005 22.26673 22.33890 22.49771 22.50274 22.54489 22.55883 22.56631 22.57941 22.58866 22.60957 22.63028 22.66317 22.67071 22.68275 22.68693 22.69159 22.70102 22.73325 22.75360 22.79012 41.41300 41.42619 41.52134 191.61051 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 S O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.970005 -0.436798 -0.515006 -0.503367 -0.252132 -0.032232 -0.441867 -0.459311 -0.401679 -0.380709 -0.362397 0.481600 -0.475327 -0.368919 -0.034245 -0.219989 -0.247273 -0.251335 -0.244789 -0.232266 -0.361227 -0.373112 0.453658 -0.797875 0.208965 0.264823 0.209436 0.230616 0.232718 0.201066 0.191273 0.219563 0.222694 0.196406 0.192335 0.183306 0.231883 0.257688 0.223936 0.218419 0.226019 0.286716 0.287206 0.246450 0.246742 0.244352 0.232229 0.231750 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 S O O O C C C C C C C C C C C C C C C C C C C C 0.970005 -0.436798 -0.515006 -0.503367 -0.043166 0.232591 -0.001815 -0.025527 0.009157 0.038391 0.013244 0.481600 -0.243444 -0.111231 -0.034245 0.003947 -0.028854 -0.025316 0.041927 0.054940 -0.114777 -0.126370 0.453658 -0.089544 0.00000 8.82506969e-01 1.22830809e+00 1.29117854e+00 2.88561089e+02 1.47369265e+01 2.73434724e+02 2.92043035e+01 -1.25753772e+01 1.82728579e+02 -40.7186 -11.5812 -5.8255 -4.6412 -0.0014 0.0002 0.0009 6.6549 17.2074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.7020 -4.7959 17.0626 26.8398 40.7227 46.6438 65.4213 73.1746 98.2559 118.6172 128.1601 141.3757 153.3005 177.1335 197.9042 224.6333 235.4321 265.4231 271.3359 288.5861 301.0127 320.5489 357.6537 367.7790 385.0165 395.5982 405.6108 407.0876 425.8266 462.5906 481.7082 521.2741 523.5111 557.1269 593.1106 610.3149 618.7630 621.3390 665.2933 704.8053 708.2071 717.5194 762.2300 768.1578 777.5530 815.0420 825.8549 831.4236 840.1523 848.2046 855.6852 862.1676 881.3235 886.6786 924.8909 943.8849 954.1599 963.1190 977.2407 983.2589 989.2277 990.4108 991.4728 992.7258 994.2061 1017.1295 1027.5495 1049.3884 1052.6464 1054.1996 1066.7099 1081.1974 1120.1859 1123.7561 1155.9179 1161.7508 1170.2501 1185.2850 1186.8020 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