Gaussian 09 GINC-KIMIK2069 CBGUSER 000179178 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.26839999999976 0 1 AuxInfo=1/0/N:8,9,15,29,13,14,27,28,21,19,10,11,25,26,22,18,23,17,7,24,20,16,12,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,23.3,25.1,27.1/rA:51OO1ONN1CC3CCC3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s2s4;s10;s11;s13s14;s1;s16;s17;s17;s3s18;s19;s20s21;s5s16;s3;s24;s24;s25;s26;s27s28;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s16;s15;s18;s19;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2260.inp" -scrdir="/scratch/" chk=000179178.chk nprocshared=4 mem=3GB #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 000179178 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 21 22 24 24 25 25 26 26 27 27 28 28 29 12 16 12 20 24 6 12 36 23 7 8 9 10 11 30 31 32 33 34 35 13 37 14 38 15 39 15 40 42 17 23 41 18 19 20 43 21 44 22 22 45 46 25 26 27 47 28 48 29 49 29 50 51 1.4126 1.4567 1.2117 1.3907 1.3997 1.5106 1.3767 1.0203 1.1535 1.5324 1.5382 1.5324 1.4005 1.4051 1.0963 1.0987 1.0962 1.0947 1.1039 1.0969 1.3994 1.0893 1.3964 1.0889 1.3967 1.0889 1.3989 1.089 1.0884 1.5148 1.4705 1.1286 1.3995 1.4001 1.3983 1.0906 1.4015 1.0885 1.4056 1.3936 1.091 1.0885 1.3984 1.4023 1.3979 1.0879 1.3956 1.0875 1.399 1.0905 1.4008 1.09 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 20 6 6 12 4 4 4 7 7 8 6 6 10 6 6 6 30 30 31 6 6 6 33 33 34 7 7 13 7 7 14 1 1 2 10 10 15 11 11 15 13 13 14 1 1 1 17 17 23 16 16 18 17 17 20 17 17 21 3 3 18 19 19 22 20 20 21 3 3 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 3 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 12 36 36 7 8 9 8 9 9 10 11 11 30 31 32 31 32 32 33 34 35 34 35 35 13 37 37 14 38 38 2 4 4 15 39 39 15 40 40 14 42 42 17 23 41 23 41 41 18 19 19 20 43 43 21 44 44 18 22 22 22 45 45 21 46 46 25 26 26 27 47 47 28 48 48 29 49 49 29 50 50 28 51 51 115.9759 119.8916 122.4842 118.3933 118.7924 108.9771 106.8791 107.9331 108.9156 113.5567 110.3543 121.474 119.4927 119.0138 112.1142 110.1498 112.6948 107.0527 108.0779 106.4371 111.8606 111.3608 111.6128 107.8716 107.3018 106.5668 120.4088 120.779 118.8109 120.5236 120.354 119.1208 121.6102 106.8701 131.4926 120.2918 119.6864 120.0211 120.1512 119.8693 119.9791 119.6099 120.2487 120.141 106.6878 105.9446 109.2596 111.4254 112.6842 110.5211 119.8114 119.2702 120.9183 117.9668 120.3331 121.6855 119.7498 120.6626 119.5876 123.9708 113.4927 122.403 120.7203 119.6132 119.6662 118.2406 119.841 121.9179 123.2886 113.6963 122.8211 117.9101 121.1605 120.9243 117.9781 120.0873 121.9325 120.5596 119.461 119.979 120.4719 119.616 119.9118 120.2571 119.8979 119.8446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 5 5 23 23 16 16 10 10 -1 -2 179.8415 estimate D2E/DX2|estimate D2E/DX2 179.8745 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 16 16 12 12 12 24 24 20 20 12 12 12 36 36 36 6 6 36 36 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 6 6 11 11 6 6 10 10 7 7 37 37 7 7 38 38 10 10 39 39 11 11 40 40 1 1 23 23 41 41 16 16 19 19 16 16 18 18 17 17 43 43 17 17 44 44 3 3 18 18 19 19 45 45 3 3 26 26 3 3 25 25 24 24 47 47 24 24 48 48 25 25 49 49 26 26 50 50 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 12 12 16 16 16 20 20 24 24 6 6 6 6 6 6 12 12 12 12 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 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 2 4 17 23 41 18 22 25 26 7 8 9 7 8 9 1 2 1 2 10 11 10 11 10 11 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 37 13 37 14 38 14 38 15 39 15 39 15 40 15 40 14 42 14 42 13 42 13 42 18 19 18 19 18 19 20 43 20 43 21 44 21 44 3 22 3 22 22 45 22 45 21 46 21 46 20 46 20 46 27 47 27 47 28 48 28 48 29 49 29 49 29 50 29 50 28 51 28 51 27 51 27 51 -1.453 -179.7659 130.0084 -111.1588 7.9203 30.2445 -153.8771 38.7918 -146.1473 69.2272 -173.219 -54.5178 -104.0901 13.4638 132.1649 -174.2427 7.6755 -0.951 -179.0327 -136.1778 45.4481 107.5644 -70.8097 -15.8376 165.7882 61.5396 -179.3643 -60.6686 179.1339 -61.77 56.9257 -55.5746 63.5216 -177.7827 -174.9577 64.2475 -54.7171 64.1138 -56.681 -175.6457 -58.498 -179.2928 61.7425 -178.6281 1.7966 -0.2464 -179.8217 178.7977 -1.6632 0.3833 179.9224 0.0085 -179.6787 179.5921 -0.0951 -0.2823 179.4786 -179.827 -0.0662 0.0968 -179.6905 179.7829 -0.0044 0.0396 179.8271 -179.721 0.0665 37.1084 -143.0361 -78.0874 101.7681 157.011 -23.1335 179.5827 -1.7809 -0.2704 178.366 -179.7997 0.3151 0.0542 -179.831 175.7116 0.1894 -2.9054 -178.4276 0.257 -179.9247 -179.8565 -0.0382 -175.842 3.9028 0.1096 179.8544 -0.3339 179.9268 179.8479 0.1086 174.8318 -4.3615 0.2149 -178.9784 -174.9693 4.5248 0.1178 179.6119 -0.2098 -179.9769 178.9855 -0.7817 -0.4595 179.7072 -179.9437 0.223 -0.1247 -179.9071 179.6412 -0.1411 0.47 -179.7475 -179.6972 0.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18979 LenP2D= 57120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.17D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00226 0.00263 0.00359 0.00375 0.00873 0.01084 0.01403 0.01510 0.01710 0.01756 0.01936 0.02017 0.02053 0.02064 0.02074 0.02075 0.02080 0.02089 0.02090 0.02091 0.02099 0.02103 0.02104 0.02106 0.02108 0.02110 0.02112 0.02115 0.02118 0.02119 0.02123 0.02125 0.02129 0.02137 0.02217 0.02287 0.02995 0.04652 0.04973 0.05429 0.05502 0.05608 0.05699 0.05843 0.06636 0.06892 0.07297 0.07596 0.08610 0.12669 0.15084 0.15480 0.15675 0.15819 0.15954 0.15987 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16005 0.16008 0.16016 0.16056 0.16093 0.16223 0.16342 0.16434 0.20318 0.21646 0.21984 0.22000 0.22002 0.22056 0.22406 0.22823 0.23332 0.23482 0.23579 0.23702 0.24162 0.24318 0.24990 0.25285 0.25462 0.26077 0.27902 0.28747 0.29432 0.30717 0.30829 0.31821 0.32441 0.33441 0.33856 0.34024 0.34066 0.34154 0.34201 0.34407 0.34706 0.34762 0.34819 0.34896 0.34929 0.34934 0.34951 0.34989 0.34999 0.35024 0.35041 0.35081 0.35192 0.35547 0.36057 0.38188 0.41478 0.41554 0.41649 0.41845 0.42004 0.42103 0.44109 0.44442 0.44690 0.44875 0.45251 0.45598 0.45663 0.45756 0.45836 0.45881 0.46034 0.46277 0.46315 0.46779 0.48585 0.49138 0.50545 0.88326 1.24480 RFO step: Lambda=-4.14589587D-08. 1 2 3 0.00202155 0.00000124 0.00000000 0.00000037 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 R52 R53 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 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 2.71091 2.83501 2.37459 2.66941 2.68847 2.82520 2.58275 1.93056 2.25284 2.92861 2.93816 2.92860 2.67678 2.68177 2.09059 2.08303 2.08885 2.08533 2.08244 2.08653 2.67178 2.06810 2.66598 2.07198 2.66872 2.07110 2.67238 2.07085 2.07047 2.87866 2.78564 2.09549 2.67318 2.67678 2.66950 2.06905 2.66970 2.06996 2.67181 2.66505 2.06913 2.06729 2.67220 2.66706 2.66962 2.06801 2.66875 2.06750 2.67308 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2.06987 2.67360 2.07016 2.06922 1.98696 2.12505 2.16744 2.07778 2.03796 1.92215 1.84543 1.90548 1.89696 1.97666 1.91254 2.12869 2.08765 2.06504 1.93325 1.91482 1.94011 1.89064 1.90554 1.87800 1.93637 1.93467 1.90817 1.90433 1.88145 1.89769 2.10836 2.10066 2.07404 2.11274 2.08730 2.08295 2.15413 1.88901 2.24004 2.10107 2.08757 2.09453 2.09729 2.09031 2.09558 2.08187 2.10069 2.10060 1.92977 1.85082 1.86280 1.98776 1.91618 1.91157 2.11264 2.06677 2.10328 2.07945 2.10065 2.10307 2.08599 2.08979 2.10732 2.15661 2.01432 2.11026 2.10429 2.09293 2.08592 2.08299 2.07472 2.12548 2.14277 2.02094 2.11609 2.07498 2.10627 2.10191 2.08033 2.07847 2.12438 2.10559 2.08053 2.09706 2.10157 2.08521 2.09639 2.08770 2.09708 2.09840 3.14439 3.16357 0.03587 -3.10754 1.76255 -2.35788 -0.32078 0.49189 -2.71707 0.70352 -2.52552 1.11509 -3.12175 -1.06549 -2.02458 0.02177 2.07803 -3.10249 0.03716 0.03722 -3.10632 -2.53312 0.67398 1.73599 -1.34009 -0.39390 2.81320 1.08047 -3.11632 -1.04132 -3.13948 -1.05309 1.02191 -0.97105 1.11533 -3.09285 -3.00542 1.15909 -0.93266 1.12932 -0.98936 -3.08111 -0.99184 -3.11052 1.08091 -3.07881 0.08042 -0.00191 -3.12586 3.08143 -0.08223 0.00296 3.12249 0.00209 -3.13300 3.12630 -0.00878 -0.00418 3.13211 -3.12376 0.01252 -0.00321 -3.13735 3.13184 -0.00229 0.00424 3.13838 -3.13203 0.00211 1.51362 -1.59426 -0.56818 2.60712 -2.71877 0.45654 -3.11407 0.02151 -0.00689 3.12868 3.10256 -0.02551 -0.00550 -3.13357 3.08316 0.01250 -0.05240 -3.12307 0.01258 -3.13973 3.14051 -0.01180 -3.08175 0.06055 -0.00558 3.13672 -0.00710 3.13377 -3.13802 0.00285 3.06593 -0.06744 0.01644 -3.11693 -3.06526 0.07283 -0.00966 3.12843 -0.01047 3.13541 3.12292 -0.01439 -0.00322 -3.14082 -3.14121 0.00437 -0.00204 -3.14132 3.13523 -0.00405 0.00899 -3.13492 -3.13662 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.006640 0.002022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.974609e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 21 22 24 24 25 25 26 26 27 27 28 28 29 12 16 12 20 24 6 12 36 23 7 8 9 10 11 30 31 32 33 34 35 13 37 14 38 15 39 15 40 42 17 23 41 18 19 20 43 21 44 22 22 45 46 25 26 27 47 28 48 29 49 29 50 51 1.4346 1.5002 1.2566 1.4126 1.4227 1.495 1.3667 1.0216 1.1922 1.5498 1.5548 1.5497 1.4165 1.4191 1.1063 1.1023 1.1054 1.1035 1.102 1.1041 1.4138 1.0944 1.4108 1.0964 1.4122 1.096 1.4142 1.0958 1.0956 1.5233 1.4741 1.1089 1.4146 1.4165 1.4126 1.0949 1.4127 1.0954 1.4139 1.4103 1.0949 1.094 1.4141 1.4113 1.4127 1.0943 1.4122 1.0941 1.4145 1.0953 1.4148 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 20 6 6 12 4 4 4 7 7 8 6 6 10 6 6 6 30 30 31 6 6 6 33 33 34 7 7 13 7 7 14 1 1 2 10 10 15 11 11 15 13 13 14 1 1 1 17 17 23 16 16 18 17 17 20 17 17 21 3 3 18 19 19 22 20 20 21 3 3 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 3 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 12 36 36 7 8 9 8 9 9 10 11 11 30 31 32 31 32 32 33 34 35 34 35 35 13 37 37 14 38 38 2 4 4 15 39 39 15 40 40 14 42 42 17 23 41 23 41 41 18 19 19 20 43 43 21 44 44 18 22 22 22 45 45 21 46 46 25 26 26 27 47 47 28 48 48 29 49 49 29 50 50 28 51 51 113.8443 121.7545 124.1829 119.0472 116.7697 110.124 105.736 109.173 108.6875 113.26 109.5848 121.9671 119.6122 118.3183 110.7692 109.708 111.1605 108.3261 109.1788 107.6017 110.9465 110.8482 109.3264 109.1106 107.7996 108.7317 120.7993 120.3617 118.8314 121.0516 119.5939 119.3424 123.4232 108.2356 128.3411 120.3831 119.609 120.0069 120.1655 119.7642 120.0696 119.2817 120.3595 120.3574 110.5696 106.0435 106.7283 113.8955 109.7833 109.5261 121.0543 118.409 120.508 119.1437 120.3632 120.4922 119.5198 119.7321 120.7435 123.557 115.4185 120.9104 120.5667 119.9175 119.5129 119.3456 118.8747 121.7798 122.7686 115.7952 121.2423 118.8888 120.677 120.4326 119.1939 119.0881 121.7177 120.6402 119.2068 120.1526 120.4119 119.4741 120.1136 119.6163 120.1551 120.2284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 5 23 16 10 -1 180.1516 -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 16 16 12 12 12 24 24 20 20 12 12 12 36 36 36 6 6 36 36 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 6 6 11 11 6 6 10 10 7 7 37 37 7 7 38 38 10 10 39 39 11 11 40 40 1 1 23 23 41 41 16 16 19 19 16 16 18 18 17 17 43 43 17 17 44 44 3 3 18 18 19 19 45 45 3 3 26 26 3 3 25 25 24 24 47 47 24 24 48 48 25 25 49 49 26 26 50 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 12 12 16 16 16 20 20 24 24 6 6 6 6 6 6 12 12 12 12 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 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 2 4 17 23 41 18 22 25 26 7 8 9 7 8 9 1 2 1 2 10 11 10 11 10 11 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 37 13 37 14 38 14 38 15 39 15 39 15 40 15 40 14 42 14 42 13 42 13 42 18 19 18 19 18 19 20 43 20 43 21 44 21 44 3 22 3 22 22 45 22 45 21 46 21 46 20 46 20 46 27 47 27 47 28 48 28 48 29 49 29 49 29 50 29 50 28 51 28 51 27 51 27 2.0372 -178.0666 101.0158 -135.0595 -18.3428 28.1988 -155.6624 40.3126 -144.6959 63.9003 -178.8564 -61.0375 -115.9532 1.2901 119.1089 -177.7414 2.1481 2.1152 -177.9953 -145.1697 38.5735 99.4357 -76.8211 -22.607 161.1362 61.9159 -178.5427 -59.655 -179.8779 -60.3366 58.5512 -55.6268 63.9146 -177.1977 -172.1801 66.4274 -53.4217 64.7309 -56.6617 -176.5108 -56.8094 -178.202 61.949 -176.4042 4.6113 -0.1008 -179.0853 176.5553 -4.7137 0.1623 178.8934 0.1165 -179.5097 179.1163 -0.5099 -0.239 179.4531 -178.9732 0.719 -0.1881 -179.758 179.4366 -0.1333 0.2483 179.8182 -179.4429 0.127 86.7786 -91.2827 -32.5042 149.4345 -155.7247 26.214 -178.4177 1.2444 -0.397 179.2651 177.7575 -1.4649 -0.3148 -179.5372 176.6515 0.7165 -3.0102 -178.9451 0.7237 -179.8937 179.938 -0.6793 -176.5665 3.4756 -0.3167 179.7254 -0.4113 179.5454 -179.7964 0.1603 175.6661 -3.8669 0.9412 -178.5918 -175.6273 4.1739 -0.5529 179.2483 -0.5994 179.646 178.9347 -0.8198 -0.1849 -179.9534 -179.9807 0.2508 -0.1173 -179.9842 179.635 -0.2319 0.5155 -179.6177 -179.7175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.26839999999976 AuxInfo=1/0/N:8,9,15,29,13,14,27,28,21,19,10,11,25,26,22,18,23,17,7,24,20,16,12,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,23.3,25.1,27.1/rA:51OO1ONN1CC3CCC3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s2s4;s10;s11;s13s14;s1;s16;s17;s17;s3s18;s19;s20s21;s5s16;s3;s24;s24;s25;s26;s27s28;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s16;s15;s18;s19;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2496653 0.0809148 0.0731894 -10.05351 -10.00682 -9.97530 -9.97008 -9.96955 -9.94618 -9.93399 -9.91690 -9.91555 -9.91387 -9.91343 -9.91282 -9.91281 -9.91198 -9.91145 -9.90892 -9.90650 -9.90377 -9.90323 -9.90318 -9.90243 -9.90198 -9.90137 -9.88561 -1.03728 -1.00379 -0.95741 -0.86900 -0.85623 -0.80566 -0.78948 -0.78618 -0.74731 -0.72565 -0.70376 -0.69091 -0.68131 -0.68006 -0.67108 -0.66022 -0.63864 -0.59420 -0.58256 -0.56931 -0.55921 -0.55538 -0.54645 -0.53983 -0.52155 -0.51244 -0.50152 -0.48982 -0.47452 -0.46597 -0.44521 -0.43752 -0.43445 -0.42577 -0.42402 -0.41750 -0.40793 -0.40470 -0.40182 -0.39953 -0.39715 -0.39373 -0.38917 -0.37876 -0.36685 -0.36530 -0.36028 -0.35380 -0.34607 -0.34382 -0.33887 -0.33421 -0.33284 -0.33038 -0.32520 -0.32219 -0.31978 -0.31143 -0.30834 -0.30318 -0.30039 -0.29809 -0.29778 -0.29678 -0.26555 -0.24788 -0.24263 -0.23826 -0.23566 -0.23454 -0.22882 -0.21939 -0.19908 -0.06137 -0.05003 -0.04268 -0.03932 -0.03520 -0.02930 -0.01988 -0.00570 0.00213 0.04966 0.06999 0.07782 0.08289 0.08959 0.09053 0.09204 0.09460 0.10048 0.10173 0.11381 0.11585 0.11860 0.12748 0.13075 0.13207 0.13281 0.13648 0.13866 0.14065 0.14378 0.14785 0.15142 0.15473 0.15942 0.16375 0.16816 0.16940 0.17807 0.18403 0.18993 0.19356 0.20125 0.20470 0.20631 0.21033 0.21425 0.21575 0.22168 0.22932 0.23005 0.24599 0.24943 0.25709 0.25996 0.26312 0.26444 0.26676 0.27057 0.27750 0.28035 0.28184 0.28521 0.28796 0.29490 0.30232 0.30400 0.30936 0.31807 0.32017 0.32667 0.33627 0.33896 0.34249 0.34418 0.34774 0.34994 0.35544 0.35765 0.36059 0.36442 0.36678 0.37245 0.37448 0.37766 0.37842 0.38451 0.39036 0.39134 0.39804 0.40084 0.40393 0.40576 0.41078 0.41321 0.41600 0.42288 0.42552 0.42740 0.43301 0.43614 0.44018 0.44068 0.44822 0.44899 0.46446 0.47181 0.48280 0.48849 0.49622 0.49991 0.50180 0.50532 0.51018 0.52783 0.53312 0.53819 0.54266 0.56551 0.58085 0.58446 0.59282 0.59984 0.60903 0.61896 0.62379 0.63027 0.63474 0.63718 0.63884 0.64286 0.64506 0.65155 0.66151 0.66797 0.67599 0.68292 0.69591 0.71344 0.72040 0.73125 0.74262 0.75623 0.76844 0.76892 0.79278 0.80894 0.83258 0.84290 0.86564 0.87476 0.88176 0.88722 0.89594 0.90336 0.90961 0.91359 0.91651 0.92396 0.94171 0.94895 0.95187 0.95473 0.95959 0.97841 1.00611 1.01116 1.02614 1.03725 1.04596 1.05217 1.05819 1.07416 1.08039 1.08561 1.09279 1.10055 1.10798 1.12474 1.14115 1.14804 1.15305 1.17043 1.17423 1.19196 1.20235 1.21571 1.24598 1.25938 1.27117 1.28792 1.31028 1.31544 1.33868 1.35008 1.37363 1.42100 1.48152 1.48686 1.50484 1.52356 1.69739 1.78793 1.82065 22.27383 22.30422 22.32503 22.39244 22.51049 22.51604 22.53583 22.54278 22.55346 22.56255 22.57481 22.59877 22.61088 22.63090 22.63260 22.65353 22.65629 22.67261 22.69461 22.69762 22.70194 22.77801 22.78773 22.80004 31.49184 31.50812 41.51864 41.55324 41.58003 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 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0.00849 0.01743 0.01323 0.00114 -0.00039 -0.00157 -0.01368 -0.00081 -0.00014 0.00070 0.00001 -0.00015 -0.00006 0.00083 0.00678 -0.00024 0.00008 0.00002 -0.00012 0.00006 0.00022 0.00000 0.01197 0.00104 -0.00002 -0.00004 0.00015 -0.00016 -0.00012 -0.00089 0.00002 0.00035 0.00000 0.00000 -0.00004 0.00003 -0.00005 0.00032 -0.00084 0.00001 -0.00007 -0.00012 -0.00006 0.00040 0.00000 -0.00016 0.00193 0.00038 0.00211 -0.00052 -0.00041 0.00197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00046 -0.00816 0.00035 -0.00019 0.00062 0.00374 -0.00166 0.00020 -0.00027 0.00094 0.00234 0.00283 0.00360 0.00505 0.00270 0.00587 -0.00005 0.00800 -0.00444 0.00181 -0.00143 -0.00200 -0.00093 0.00529 -0.00504 0.01023 -0.01041 0.01225 -0.01641 -0.04742 -0.07014 -0.02035 0.01835 0.01283 -0.01424 0.00582 -0.00425 0.01443 -0.05340 -0.00818 0.00841 0.00739 0.01156 -0.00106 0.01158 0.02825 -0.05929 0.00680 0.01895 0.04128 0.01898 0.00535 -0.11939 -0.06197 0.01604 -0.12164 -0.01165 0.01912 0.00871 0.03154 -0.00366 -0.00974 -0.01215 -0.00862 0.00034 0.00324 0.01046 -0.00118 0.00697 0.00575 -0.00031 0.00036 0.01161 0.01952 0.00414 0.00616 -0.00345 0.00190 -0.01961 0.00934 -0.00257 -0.01798 -0.00118 -0.25406 0.07250 -0.25663 0.27076 -0.00999 0.13408 -0.10790 0.07226 0.14482 -0.11702 -0.34414 -0.15384 -0.48965 -0.26084 -0.24005 -0.21392 -0.26371 0.18823 -0.06284 0.20723 -0.17144 -0.08271 -0.49636 -0.36534 0.16640 0.10769 0.13031 -0.01133 0.05909 0.00404 -0.07805 0.21227 0.45959 -0.11129 0.03646 -0.03648 0.01598 0.14974 -0.24599 0.31794 -0.33734 0.28532 -0.54332 0.18581 0.66452 -0.35745 -0.24559 0.02742 0.31099 0.56910 0.20428 0.19213 0.19894 -0.23234 0.00465 0.08390 -0.07062 0.06415 0.02646 -0.01354 -0.86238 -0.63547 0.10001 0.27420 0.55820 0.69430 -0.82975 0.34482 -0.33541 -0.67863 1.06818 1.55003 -0.05113 0.65932 -0.19083 1.04261 -0.51369 0.47797 -0.13115 0.17085 -0.09028 0.13117 0.03508 0.19203 -0.62230 0.41839 0.23389 0.19615 0.15914 -0.08719 0.16021 -0.01557 0.09107 0.11147 -0.01438 0.07618 -0.04519 0.01559 0.13876 -0.09416 0.16738 -0.06668 -0.19247 0.54709 -0.03933 0.12554 0.37559 0.35031 -1.20799 -0.98783 -1.65236 -1.63359 0.07026 -0.48609 0.38133 -0.15368 2.17593 1.02701 0.07727 -0.61115 0.69227 0.43538 0.19923 -0.14587 0.23625 0.33334 -0.07569 -0.30694 0.09263 -0.15021 0.08886 0.26641 -0.31760 -0.62046 -0.38765 -0.20529 -0.07984 0.07818 0.10704 -0.00943 -0.10044 0.08718 0.06350 0.20164 -0.41838 0.30493 -0.44530 -0.69174 0.58033 -0.53963 0.30115 0.33711 0.25386 -0.16179 0.69376 0.39065 0.06161 0.23437 0.14984 0.02370 -0.01294 -0.11796 0.59204 -0.43262 -0.19719 -1.27010 1.09428 -0.18624 -1.30750 -0.63954 -0.41095 -1.12156 1.53086 -0.11204 -0.03365 -0.17707 2.82390 -0.92521 -0.97902 0.22197 0.21742 -0.03354 0.02190 -0.10866 -0.25364 0.11863 -0.60123 -2.24534 0.01046 -0.07572 0.02298 -0.09016 -0.32030 -0.06676 -0.04083 -0.00034 0.00176 0.02164 0.14828 -0.00735 -0.00050 -0.00820 -0.00027 0.00521 0.00006 -0.00443 -0.01889 0.00058 -0.00539 -0.00039 -0.00716 -0.00148 -0.00724 0.00021 -0.03921 0.00284 0.00039 0.00254 0.00071 -0.00275 -0.00304 -0.02434 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 1 0.8530 -0.5311 -4.0398 4.1629 -160.0036 -154.2646 -173.8029 -3.0315 -2.5459 5.8338 2.6867 8.4258 -11.1125 -3.0315 -2.5459 5.8338 67.0602 -40.4490 -120.4773 -71.5063 0.5647 -4.0045 -10.5558 -13.3229 8.5885 -38.6064 -14554.1532 -3095.7781 -2680.8110 106.9399 -276.4645 63.6838 -278.3103 -329.1286 -282.9423 -2843.8078 -2721.7478 -903.1808 -204.3291 -125.1335 51.0970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.26839999999976 AuxInfo=1/0/N:8,9,15,29,13,14,27,28,21,19,10,11,25,26,22,18,23,17,7,24,20,16,12,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,23.3,25.1,27.1/rA:51OO1ONN1CC3CCC3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s2s4;s10;s11;s13s14;s1;s16;s17;s17;s3s18;s19;s20s21;s5s16;s3;s24;s24;s25;s26;s27s28;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s16;s15;s18;s19;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3591688 0.0631563 0.0600844 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= 313 313 313 314 314 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18106 LenP2D= 54456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.30D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 310 310 310 311 311 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1260.73688063143 -1260.72815184993 0.008728781494 -1261.04343092222 -0.315279072286 -1261.09356611425 -0.050135192031 -1261.23684599615 -0.143279881904 -1261.24388322914 -0.007037232986 -1261.24573049946 -0.001847270326 -1261.24593077584 -0.000200276373 -1261.24598852466 -0.000057748824 -1261.24600467230 -0.000016147640 -1261.24601443566 -0.000009763355 -1261.24601086009 0.000003575569 -1261.24601528856 -0.000004428476 -1261.24601541302 -0.000000124458 -1261.24601541821 -0.000000005193 -1261.24601541856 -0.000000000343 -1261.24601541861 -0.000000000057 -1261.24601541859 0.000000000026 -1261.24601542 18 1.256220340325e+03 -7.996042849594e+03 2.949507389054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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. 3.35582130e-01 -2.08958842e-01 -1.58938537e+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 51 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005436980 -0.013070488 -0.006610739 0.037425410 0.044897744 0.025066977 -0.003585399 0.001434173 -0.003373942 0.012453989 0.005058183 -0.000531872 -0.008998938 -0.055952083 0.068719637 -0.013264261 0.001725256 0.002202099 -0.004057775 0.005228656 -0.005279916 0.002022730 -0.001901999 -0.006119717 0.003136186 0.010868213 0.002756789 0.004378574 0.005907068 -0.002969400 -0.004079105 -0.003562210 -0.000998992 -0.024982084 -0.045649304 -0.032496803 0.008372836 0.004307731 0.001363170 -0.003407325 -0.008214437 0.004083094 0.006831131 -0.003887940 0.007250428 0.001279631 0.006108265 0.001229365 0.006051994 0.006516245 0.007189774 0.000912422 -0.005366698 -0.001613331 0.002364518 0.004937297 0.003828983 -0.007593775 0.007412663 -0.001832025 -0.003783245 0.011634576 0.003894683 -0.000031726 0.001099508 0.000569097 0.009489596 0.054447319 -0.058079241 -0.002793289 0.005141508 -0.010746406 0.000081543 0.001935020 0.005134830 -0.000329139 -0.001219614 -0.000108982 0.001348384 -0.006517321 0.008842303 -0.001317757 -0.005702640 -0.010516621 -0.000663667 -0.011341640 -0.001241965 -0.004825994 0.003886236 -0.003028648 0.003531828 0.000832179 0.000303298 -0.002061872 -0.005311858 0.003812655 0.005343410 -0.001635183 -0.003512570 0.000559312 -0.001918027 -0.000062423 -0.004463280 -0.002160242 -0.003839981 -0.002255870 0.001453311 0.002280476 0.000022766 0.002641787 -0.001151749 -0.004877165 -0.001275638 -0.000702855 0.004186965 0.002027272 0.001078579 -0.001274926 -0.003832946 0.002276808 -0.007984533 -0.009461834 -0.001913698 0.003036835 -0.001908467 0.003509524 0.000324519 -0.000691323 -0.000711798 0.003450036 0.002141783 0.002667251 -0.000976238 0.002748719 0.000654515 -0.002685934 -0.000374118 -0.001866567 0.000165738 0.001770102 0.003471851 -0.000329498 0.003470715 -0.002051002 0.000140508 -0.001773069 0.002848717 -0.000511700 -0.001943469 -0.003393962 -0.000339384 -0.004958983 -0.000279696 0.068719637 0.012822886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1261.26470959240 -1261.26477615407 -0.000066561669 -1261.26482145385 -0.000045299777 -1261.26482564272 -0.000004188872 -1261.26482471984 0.000000922877 -1261.26482822250 -0.000003502659 -1261.26482853794 -0.000000315439 -1261.26482854885 -0.000000010915 -1261.26482855020 -0.000000001352 -1261.26482855041 -0.000000000202 -1261.26482855049 -0.000000000080 -1261.26482855 11 1.254894930607e+03 -7.882564942477e+03 2.893648103034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.053422 -0.043363 -0.041621 -0.038968 -0.034603 -0.027065 -0.021936 -0.012122 0.050451 0.059393 0.072002 0.076394 0.082967 0.087455 0.088142 0.091014 0.093480 0.098807 0.109254 0.113128 0.116500 0.120096 0.128534 0.129642 0.130438 0.131017 0.136128 0.137381 0.145457 0.147182 0.149135 0.149663 0.154292 0.156783 0.159892 0.164429 0.174796 0.179314 0.184332 0.192209 0.196134 0.197485 0.200754 0.206071 0.214560 0.216182 0.223516 0.230365 0.233090 0.246012 0.247028 0.252788 0.255726 0.258797 0.261767 0.264359 0.268171 0.272239 0.277132 0.283193 0.284961 0.288160 0.295142 0.299572 0.305384 0.311085 0.316951 0.320324 0.332259 0.333576 0.336598 0.338257 0.340200 0.345280 0.348331 0.351898 0.356829 0.360058 0.361211 0.365647 0.368951 0.370931 0.374588 0.376393 0.379386 0.385100 0.386548 0.393139 0.395285 0.398500 0.402316 0.407181 0.407565 0.412475 0.414815 0.421384 0.424160 0.426483 0.428493 0.434209 0.438720 0.444444 0.451777 0.460246 0.461763 0.468044 0.479103 0.488508 0.490584 0.493521 0.502640 0.506920 0.515133 0.520485 0.538641 0.542660 0.559079 0.564655 0.574735 0.586035 0.596314 0.603984 0.611181 0.613327 0.613696 0.620954 0.622265 0.628319 0.630022 0.642768 0.646485 0.651087 0.659197 0.661784 0.673890 0.680086 0.707732 0.712873 0.735630 0.751019 0.756415 0.770596 0.780064 0.793078 0.799161 0.815798 0.840988 0.843127 0.856850 0.875385 0.880186 0.893879 0.896488 0.904078 0.910770 0.913808 0.923670 0.944252 0.948699 0.948893 0.954292 0.960806 0.984373 0.995433 1.005376 1.025455 1.031864 1.034018 1.043557 1.045842 1.057825 1.068620 1.084080 1.090450 1.100548 1.101458 1.117440 1.137704 1.141713 1.152319 1.170484 1.179463 1.188601 1.200199 1.218600 1.243147 1.261868 1.270422 1.291982 1.301367 1.322290 1.332287 1.342269 1.374888 1.399976 1.472629 1.480867 1.495178 1.513691 1.725864 1.748740 1.807284 22.273238 22.298484 22.326963 22.390229 22.501702 22.513198 22.531126 22.538075 22.550967 22.557306 22.566074 22.590447 22.622485 22.623012 22.627941 22.647170 22.648965 22.663175 22.682840 22.690064 22.695565 22.761745 22.769392 22.780813 31.478014 31.506079 41.515779 41.549528 41.572112 29.116013 29.115388 29.117202 22.044815 22.047830 15.958431 15.957956 15.956621 15.961045 15.957146 15.947848 15.954736 15.955586 15.952761 15.954996 15.954386 15.954403 15.956160 15.956091 15.954730 15.954689 15.956249 15.955593 15.955478 15.956169 15.954586 15.955492 15.954522 15.955608 2.396088 2.550566 2.736959 1.966014 2.238812 1.558301 1.532473 1.535959 1.576494 1.666554 1.696968 1.621978 1.634884 1.657224 1.612533 1.735166 1.351447 1.640440 1.640578 1.504508 1.582998 1.546129 1.481163 1.521989 1.510188 1.587592 1.358215 1.459807 1.137544 1.195340 1.373922 1.373999 1.440244 1.503701 1.293024 1.534281 1.453300 1.510920 1.362986 1.212330 1.630946 1.383187 1.192047 1.174657 1.272544 1.384081 1.318116 1.319513 1.320263 1.278853 1.940491 1.302314 1.409923 1.450532 1.072677 1.462384 1.186942 1.856282 1.566901 1.580505 1.576279 1.395073 1.568232 1.602081 2.219554 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2.178650 1.670159 2.223973 1.940856 1.915593 1.825976 1.934674 2.127801 2.265750 1.879191 2.184399 1.992376 1.889201 2.039077 1.991577 2.083076 2.184845 2.206079 2.571492 2.737101 2.864050 2.464394 2.410249 2.751139 2.214865 2.417540 2.214430 1.979020 2.041648 1.984858 2.159305 2.389212 2.094197 2.090281 2.863305 2.558635 2.578697 2.538879 2.236187 2.472106 2.748172 2.600647 2.570344 3.093304 2.890004 3.075498 2.849866 2.913873 2.757017 2.911129 2.868102 2.769754 2.888172 2.898282 2.815857 2.905753 2.949058 2.989942 2.939661 2.867654 2.998539 2.897119 3.037398 3.009142 2.886837 2.970494 3.013680 3.003428 2.934191 2.759655 2.947335 2.891505 2.629206 2.763297 2.661743 2.664455 2.627613 2.752831 2.586860 2.818149 2.731231 2.789907 2.736090 2.711298 2.899097 2.943111 2.895952 3.089245 2.978320 3.596613 2.808174 2.870825 3.091130 3.005886 2.923628 3.486546 3.238629 5.178421 5.205391 5.499513 57.407933 57.408505 57.407173 57.395425 57.416074 57.406373 57.406375 57.412440 57.406131 57.406203 57.407995 57.398062 57.394192 57.396040 57.395181 57.394929 57.389221 57.395021 57.393340 57.395959 57.400536 57.381696 57.383142 57.382410 80.060702 80.072707 105.845683 105.842517 105.839917 1.254894930607D+03 PT15118.500S Sun Oct 8 04:54:37 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S 1.13235 0.85931 0.94319 0.91438 1.06573 1.22515 1.14649 0.27033 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S 1.13246 0.85922 0.95247 0.91301 1.01478 1.21870 1.16344 0.24670 0.42234 0.38532 1.13251 0.85918 0.97170 0.86227 1.23321 1.06178 1.08993 0.42344 0.32769 0.31783 1.13226 0.85941 0.93893 0.90930 1.10675 1.10490 1.23867 0.31753 0.28675 0.41765 1.15912 0.83114 0.81766 0.74423 0.98926 1.09555 1.03588 0.18223 0.34959 0.22539 1.16046 0.82959 0.95563 0.75943 0.84694 0.99973 0.85395 0.21615 0.17005 0.20753 1.17445 0.81389 0.73371 0.53199 0.75522 0.88632 0.88692 0.02782 0.00732 0.01597 1.17442 0.81391 0.75554 0.40983 0.84995 0.89552 0.82937 -0.01911 -0.18389 -0.01767 1.17425 0.81421 0.72484 0.71431 0.92881 0.91264 0.86751 0.24469 0.21228 0.15075 1.17423 0.81427 0.72328 0.71810 0.92509 0.85257 0.93943 0.20594 0.13351 0.25468 1.17437 0.81403 0.75061 0.56265 0.85915 0.91453 0.84462 0.11066 0.19896 0.16776 1.17437 0.81403 0.75041 0.55056 0.87566 0.89639 0.84544 0.18880 0.13067 0.15915 1.17452 0.81425 0.80282 0.14058 0.80714 0.81229 0.84915 0.08956 0.11170 0.09098 1.17441 0.81412 0.75437 0.53340 0.86694 0.90075 0.83666 0.17223 0.05455 0.13254 1.17441 0.81412 0.75485 0.53180 0.85358 0.91178 0.83918 0.06589 0.15393 0.14350 1.17442 0.81416 0.75526 0.53740 0.86373 0.89076 0.84858 0.14153 0.02454 0.19180 1.17437 0.81392 0.73805 0.68612 0.85646 0.88878 0.83976 0.01105 0.09498 0.08267 1.17438 0.81395 0.75582 0.38853 0.86902 0.91116 0.81070 -0.16970 -0.21836 0.12495 1.17430 0.81393 0.74515 0.58421 0.87656 0.94995 0.81555 0.11270 0.24162 0.21131 1.17436 0.81404 0.74992 0.58242 0.90710 0.90857 0.80489 0.18929 0.07595 0.23562 1.17446 0.81398 0.77507 0.31013 0.78730 0.94084 0.80275 0.05400 -0.15233 0.14799 1.17441 0.81413 0.75597 0.52452 0.87568 0.94552 0.78469 0.00370 0.14109 0.17856 1.17436 0.81408 0.75087 0.56871 0.90550 0.90866 0.80944 0.14423 0.10383 0.21232 1.17462 0.81367 0.78495 0.34331 0.79916 0.90531 0.80821 0.20831 0.13563 0.22017 1.17447 0.81403 0.77539 0.31873 0.82094 0.75051 0.95570 0.15683 -0.01323 -0.10229 1.17434 0.81412 0.75110 0.52329 0.82422 0.89326 0.91262 0.20382 0.12847 0.12999 1.17436 0.81411 0.75133 0.54917 0.81406 0.88317 0.92715 0.18819 0.10441 0.18065 1.17443 0.81415 0.75708 0.52532 0.79032 0.87075 0.93844 0.16180 0.06410 0.10495 1.17443 0.81417 0.75759 0.51614 0.79683 0.87440 0.92935 0.19808 0.07285 0.06005 1.17441 0.81420 0.75420 0.53171 0.80852 0.89566 0.90298 0.21754 0.17090 -0.02148 0.50981 0.26877 0.50930 0.24730 0.51012 0.25683 0.51205 0.27953 0.50680 0.22260 0.51002 0.26614 0.48984 0.17714 0.51804 0.24945 0.51573 0.24416 0.51627 0.25975 0.51615 0.25655 0.49655 0.21333 0.51583 0.25469 0.50945 0.20222 0.51216 0.22027 0.51511 0.25118 0.51096 0.22653 0.51256 0.22140 0.51160 0.23167 0.51499 0.25248 0.51554 0.25440 0.51529 0.25332 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 51 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.308434 -0.279526 -0.312164 -0.430066 0.000529 0.166396 0.492121 -0.744301 -0.741111 -0.397330 -0.385483 0.307019 -0.239962 -0.243040 -0.242177 -0.186168 0.539555 -0.525277 -0.442172 0.345804 -0.198257 -0.391991 -0.193346 0.348923 -0.355234 -0.386586 -0.201335 -0.193903 -0.248603 0.221423 0.243402 0.233055 0.208421 0.270600 0.223843 0.333017 0.232511 0.240112 0.223972 0.227306 0.290118 0.229473 0.288332 0.267570 0.233716 0.262508 0.266037 0.256728 0.232527 0.230056 0.231391 0.00000 7.29966810e-01 5.02634228e-01 -1.20518711e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8554 1.2776 -3.0633 3.8024 -152.1639 -163.2026 -165.0579 4.2260 -2.5214 4.0855 7.9776 -3.0611 -4.9164 4.2260 -2.5214 4.0855 51.3677 67.4425 -24.2104 -30.7007 -34.8038 3.6394 -3.6716 3.6248 -18.3352 -31.0409 -19468.0049 -2514.1378 -1754.7421 -77.6897 -356.8098 -805.9180 137.9951 -672.6023 141.4634 -3326.7143 -3290.3225 -768.0683 7.3804 -173.5514 -256.1533 0 -1261.2648286 6.943E-9 1.53E-5 5.9311169,-2.2758637,-3.6552532,3.1419504,-1.8746262,3.0374811 C01 [X(C24H22N2O3)] 0.7299668 0.5026342 -1.2051871 @ -0.000003400 -0.000030863 0.000005281 -0.000016701 -0.000035945 -0.000017424 0.000004413 0.000030335 0.000008164 -0.000011166 -0.000008292 -0.000001441 0.000003011 0.000015248 0.000008077 -0.000018869 -0.000008695 -0.000007685 0.000015931 0.000006724 0.000017925 0.000008378 0.000012647 0.000003125 0.000015493 -0.000005587 0.000005938 0.000012739 -0.000011397 0.000017146 0.000001757 -0.000007987 0.000004848 0.000031043 0.000056823 0.000008590 -0.000006475 -0.000005137 -0.000005893 0.000001474 0.000006094 0.000001613 -0.000007776 -0.000004412 -0.000007139 -0.000017981 -0.000004230 0.000019057 0.000017269 0.000058822 -0.000006083 -0.000039870 0.000009409 -0.000008751 0.000015501 -0.000036820 0.000008964 0.000010928 -0.000077373 -0.000000924 -0.000045023 -0.000001190 -0.000015779 0.000028990 0.000041577 0.000012067 -0.000009627 -0.000013467 -0.000033273 0.000000824 -0.000008746 0.000024937 0.000008653 0.000013165 -0.000013863 -0.000007141 -0.000006036 -0.000009717 -0.000007568 -0.000000978 -0.000018047 0.000005865 0.000008573 -0.000002371 0.000000977 0.000011930 0.000000693 0.000000941 0.000002373 0.000007386 -0.000007947 -0.000008456 0.000001323 0.000003148 0.000005842 0.000002514 -0.000004118 -0.000002474 0.000005407 0.000000850 -0.000009936 -0.000009306 0.000003638 0.000006579 0.000003241 -0.000010376 0.000002429 -0.000002153 -0.000000912 -0.000003288 -0.000005444 0.000006543 0.000000917 -0.000000743 -0.000004611 -0.000007457 0.000000662 0.000004314 -0.000001894 -0.000002766 0.000012756 -0.000004822 0.000012617 -0.000006791 -0.000006226 -0.000000287 0.000016903 0.000005848 -0.000003127 -0.000007667 0.000003711 -0.000001651 0.000005690 -0.000001232 0.000004272 0.000004225 -0.000004146 -0.000002323 -0.000010032 -0.000006995 -0.000002222 -0.000000510 0.000004743 0.000003373 0.000001067 0.000004216 -0.000005125 -0.000000859 0.000008793 -0.000001015 0.000002101 0.000007285 -0.000002668 364.26839999999976 AuxInfo=1/0/N:8,9,15,29,13,14,27,28,21,19,10,11,25,26,22,18,23,17,7,24,20,16,12,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,23.3,25.1,27.1/rA:51OO1ONN1CC3CCC3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s2s4;s10;s11;s13s14;s1;s16;s17;s17;s3s18;s19;s20s21;s5s16;s3;s24;s24;s25;s26;s27s28;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s16;s15;s18;s19;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000179178 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.26839999999976 0 1 AuxInfo=1/0/N:8,9,15,29,13,14,27,28,21,19,10,11,25,26,22,18,23,17,7,24,20,16,12,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,23.3,25.1,27.1/rA:51OO1ONN1CC3CCC3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s2s4;s10;s11;s13s14;s1;s16;s17;s17;s3s18;s19;s20s21;s5s16;s3;s24;s24;s25;s26;s27s28;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s16;s15;s18;s19;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3369.inp" -scrdir="/scratch/" chk=000179178-Freq.chk nprocshared=4 mem=3GB #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 000179178 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000049 0.068308 0.024210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.776309e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2472.7570254311 334 784 334 102 102 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 51 51 51 1.00e+00 60 F C24H22N2O3 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 0 364.26839999999976 AuxInfo=1/0/N:8,9,15,29,13,14,27,28,21,19,10,11,25,26,22,18,23,17,7,24,20,16,12,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,23.3,25.1,27.1/rA:51OO1ONN1CC3CCC3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s2s4;s10;s11;s13s14;s1;s16;s17;s17;s3s18;s19;s20s21;s5s16;s3;s24;s24;s25;s26;s27s28;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s16;s15;s18;s19;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3591688 0.0631563 0.0600844 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= 23871 NPrTT= 122940 LenC2= 18106 LenP2D= 54456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.30D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 311 311 311 311 311 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1260.77728034970 -1260.68660351465 0.090676835049 -1261.04798984245 -0.361386327801 -1260.97693841628 0.071051426173 -1261.19914840306 -0.222209986782 -1261.25858722693 -0.059438823871 -1261.26327063405 -0.004683407125 -1261.26453671219 -0.001266078135 -1261.26474165953 -0.000204947342 -1261.26474699837 -0.000005338838 -1261.26476807655 -0.000021078176 -1261.26477489187 -0.000006815326 -1261.26477218082 0.000002711054 -1261.26477604661 -0.000003865791 -1261.26477617107 -0.000000124462 -1261.26477617557 -0.000000004502 -1261.26477617576 -0.000000000184 -1261.26477617590 -0.000000000142 -1261.26477617591 -0.000000000011 -1261.26477618 19 1.254895058066e+03 -7.882564908616e+03 2.893648048943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 402653184 MDV= 402423835 LenX= 402423835 LenY= 402311838 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652336 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= 620000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 5.42D+02 8.57D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.78D+02 1.87D+00. 153 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 1.16D+00 7.78D-02. 153 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 6.50D-04 2.45D-03. 114 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.02D-07 4.42D-05. 13 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.50D-11 4.02D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 4.42D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 742 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.473 -31.242 284.479 47.969 3.273 211.099 517.854 -80.678 580.361 124.736 1.641 406.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10400.500S Sun Oct 8 05:38:11 2017 -18.81198 -18.80839 -18.75907 -14.04008 -14.02655 -10.05396 -10.00757 -9.98021 -9.97472 -9.97280 -9.95744 -9.93800 -9.92148 -9.92094 -9.91912 -9.91848 -9.91602 -9.91424 -9.91415 -9.91338 -9.91157 -9.90903 -9.90786 -9.90762 -9.90684 -9.90658 -9.90637 -9.90582 -9.89222 -1.01514 -0.98904 -0.93770 -0.87138 -0.84619 -0.79927 -0.78149 -0.77930 -0.74350 -0.72377 -0.69970 -0.68406 -0.67707 -0.67580 -0.66884 -0.65971 -0.63741 -0.58770 -0.58468 -0.56708 -0.55834 -0.55295 -0.54449 -0.53374 -0.52112 -0.50532 -0.50137 -0.48890 -0.47127 -0.46122 -0.44318 -0.43742 -0.42681 -0.42492 -0.41722 -0.41646 -0.40450 -0.40216 -0.39980 -0.39720 -0.39513 -0.38908 -0.38320 -0.37584 -0.36775 -0.36289 -0.35680 -0.35593 -0.34871 -0.34040 -0.33857 -0.33596 -0.33244 -0.32602 -0.32376 -0.31968 -0.31703 -0.31298 -0.30738 -0.30301 -0.30075 -0.29918 -0.29843 -0.29259 -0.26362 -0.24507 -0.24071 -0.23771 -0.23306 -0.23177 -0.22725 -0.21947 -0.19961 -0.07061 -0.05344 -0.04336 -0.04162 -0.03896 -0.03461 -0.02706 -0.02193 -0.01211 0.05045 0.05938 0.07200 0.07641 0.08298 0.08746 0.08814 0.09102 0.09348 0.09881 0.10926 0.11314 0.11650 0.12009 0.12853 0.12964 0.13044 0.13102 0.13613 0.13738 0.14547 0.14718 0.14913 0.14967 0.15429 0.15678 0.15990 0.16443 0.17480 0.17934 0.18434 0.19220 0.19613 0.19748 0.20075 0.20605 0.21455 0.21615 0.22351 0.23035 0.23309 0.24601 0.24701 0.25281 0.25572 0.25879 0.26177 0.26436 0.26817 0.27222 0.27712 0.28318 0.28496 0.28812 0.29513 0.29956 0.30540 0.31109 0.31695 0.32031 0.33225 0.33357 0.33660 0.33824 0.34020 0.34528 0.34833 0.35188 0.35681 0.36004 0.36120 0.36563 0.36895 0.37094 0.37461 0.37637 0.37937 0.38510 0.38652 0.39313 0.39528 0.39849 0.40233 0.40717 0.40754 0.41248 0.41479 0.42138 0.42417 0.42650 0.42849 0.43421 0.43870 0.44444 0.45179 0.46023 0.46175 0.46801 0.47909 0.48851 0.49060 0.49353 0.50266 0.50690 0.51514 0.52046 0.53862 0.54270 0.55908 0.56464 0.57472 0.58604 0.59630 0.60397 0.61117 0.61334 0.61372 0.62094 0.62228 0.62834 0.63005 0.64274 0.64648 0.65111 0.65918 0.66175 0.67388 0.68006 0.70773 0.71286 0.73567 0.75105 0.75644 0.77058 0.78004 0.79312 0.79911 0.81582 0.84099 0.84313 0.85685 0.87538 0.88016 0.89386 0.89649 0.90406 0.91077 0.91381 0.92365 0.94427 0.94870 0.94890 0.95429 0.96080 0.98439 0.99543 1.00538 1.02547 1.03190 1.03395 1.04354 1.04581 1.05782 1.06861 1.08404 1.09044 1.10055 1.10144 1.11742 1.13769 1.14169 1.15232 1.17048 1.17946 1.18859 1.20018 1.21860 1.24314 1.26188 1.27041 1.29197 1.30135 1.32228 1.33228 1.34227 1.37485 1.39996 1.47260 1.48086 1.49520 1.51369 1.72591 1.74873 1.80727 22.27323 22.29848 22.32697 22.39024 22.50170 22.51320 22.53112 22.53808 22.55097 22.55731 22.56607 22.59045 22.62248 22.62301 22.62794 22.64717 22.64896 22.66317 22.68284 22.69007 22.69556 22.76174 22.76938 22.78082 31.47802 31.50609 41.51578 41.54955 41.57210 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 51 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.308453 -0.279637 -0.312104 -0.430068 0.000462 0.166372 0.492088 -0.744377 -0.741061 -0.397317 -0.385437 0.307277 -0.239957 -0.242999 -0.242183 -0.186210 0.539083 -0.525048 -0.441975 0.345749 -0.198245 -0.391965 -0.193234 0.348927 -0.355273 -0.386522 -0.201335 -0.193883 -0.248618 0.221448 0.243406 0.233055 0.208422 0.270558 0.223830 0.332981 0.232483 0.240143 0.223954 0.227293 0.290104 0.229480 0.288261 0.267580 0.233753 0.262490 0.266046 0.256713 0.232506 0.230041 0.231397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.308453 -0.279637 -0.312104 -0.097088 0.000462 0.166372 0.492088 -0.046468 -0.038251 -0.164834 -0.145294 0.307277 -0.016004 -0.015707 -0.012703 0.103894 0.539083 -0.236786 -0.174394 0.345749 0.035507 -0.129476 -0.193234 0.348927 -0.089227 -0.129808 0.031170 0.036157 -0.017220 0.00000 -6.72885342e-01 8.34992799e-01 1.04307948e+00 3.39473443e+02 -3.12423538e+01 2.84479499e+02 4.79694858e+01 3.27318805e+00 2.11098883e+02 -9.9231 -4.1207 -0.6868 -0.0006 -0.0004 0.0002 6.5776 9.2659 17.9470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.1820 8.0465 17.5765 24.3063 32.5364 38.1553 46.2738 54.8420 68.8112 86.9644 99.8936 131.8124 136.6364 176.5251 193.5147 215.4363 217.8976 243.8963 255.0856 259.7005 285.3903 288.5647 299.9196 316.9450 327.5076 339.1770 352.1777 377.4156 402.0230 407.0424 409.9169 424.9642 459.0370 478.7133 489.9398 532.6943 541.2673 553.0298 557.2064 562.7626 592.5448 610.5014 617.3024 628.5608 629.9847 682.8541 690.6291 695.7015 701.0463 704.4057 720.9425 739.5865 765.8285 771.8958 803.9728 823.2945 835.1841 850.2976 856.4468 890.4959 901.7489 909.2338 914.3266 918.6352 922.0470 932.1081 957.2289 968.9894 976.5412 984.5141 985.5677 986.8920 988.9674 989.3264 990.5976 995.0896 996.0629 1011.2782 1019.5119 1027.4240 1077.7128 1085.7051 1088.0720 1107.6761 1141.6278 1156.8365 1167.7629 1173.8272 1174.1051 1177.5265 1188.5004 1195.2576 1195.7394 1219.8472 1236.9267 1254.4924 1281.5014 1285.1524 1308.6736 1319.4370 1328.7208 1375.5836 1379.8234 1381.4182 1391.7900 1393.6721 1435.4184 1440.1039 1446.1702 1460.1858 1464.3355 1469.9042 1474.3796 1478.2189 1483.3861 1484.8218 1493.8271 1592.7999 1593.9494 1595.7225 1605.8121 1613.4451 1613.8603 1683.5798 2203.0770 2979.6736 2997.5384 2997.9740 3074.7296 3090.6735 3102.1917 3112.2291 3121.2406 3128.4878 3133.0844 3139.6833 3141.6588 3142.4957 3151.2243 3154.1509 3157.0539 3157.4851 3166.4877 3166.6136 3174.8320 3175.5930 3551.0265 5.2937 6.4535 5.1546 4.1588 4.8760 5.5890 5.1549 5.2869 9.8539 6.0746 8.5852 4.0456 4.3021 5.7740 4.6111 2.0678 4.4998 4.1612 2.0735 3.1093 1.4675 1.9801 5.6541 3.7178 3.8330 5.1429 4.0398 5.3305 2.8088 3.4951 2.9439 6.1278 3.6131 3.4368 4.3374 4.8327 1.1748 3.4983 3.8679 6.9897 5.0010 6.2703 6.4062 6.3241 6.4103 6.5128 2.3537 4.5665 2.7215 1.9419 4.3547 3.7370 1.8626 1.9512 1.6419 3.6307 1.3338 1.2556 4.0125 2.7073 1.6693 2.2820 1.4328 1.5632 1.8169 1.4569 3.8471 1.3676 1.4069 2.9075 1.6547 3.8718 1.8904 2.3746 5.1146 3.2703 1.4810 1.3739 2.0935 2.4163 1.5097 1.6475 1.6071 2.0693 1.9738 2.4110 1.1609 1.1861 1.0563 1.1396 2.5899 1.3083 1.7546 3.4331 2.6645 3.3053 1.5695 1.2607 1.3486 1.3511 1.4518 1.2502 6.2748 8.0793 7.5545 1.2141 2.2118 2.3408 2.5363 1.2715 1.1070 2.2256 1.2364 2.5204 1.5259 1.2902 1.1334 6.0752 6.2838 6.5450 6.4437 6.4975 6.0824 9.8720 12.5972 1.0362 1.0397 1.0775 1.1005 1.0996 1.0985 1.1009 1.0849 1.0873 1.0850 1.0874 1.0928 1.0891 1.0921 1.0949 1.0935 1.0930 1.1005 1.0963 1.0984 1.1007 1.0774 0.0001 0.0002 0.0009 0.0014 0.0030 0.0048 0.0065 0.0094 0.0275 0.0271 0.0505 0.0414 0.0473 0.1060 0.1017 0.0565 0.1259 0.1458 0.0795 0.1236 0.0704 0.0971 0.2997 0.2200 0.2422 0.3486 0.2952 0.4474 0.2675 0.3412 0.2915 0.6520 0.4486 0.4640 0.6134 0.8080 0.2028 0.6304 0.7076 1.3042 1.0346 1.3769 1.4383 1.4721 1.4989 1.7893 0.6614 1.3022 0.7880 0.5677 1.3335 1.2043 0.6436 0.6850 0.6253 1.4500 0.5481 0.5349 1.7341 1.2649 0.7997 1.1115 0.7057 0.7772 0.9101 0.7458 2.0769 0.7565 0.7905 1.6604 0.9470 2.2218 1.0893 1.3694 2.9570 1.9079 0.8657 0.8278 1.2821 1.5028 1.0331 1.1442 1.1210 1.4959 1.5156 1.9010 0.9327 0.9629 0.8579 0.9310 2.1555 1.1012 1.4781 3.0098 2.4019 3.0648 1.5186 1.2268 1.3608 1.3858 1.5102 1.3938 7.0388 9.0839 8.6219 1.3894 2.6850 2.8603 3.1253 1.5973 1.3986 2.8332 1.5835 3.2449 1.9783 1.6760 1.4901 9.0811 9.4064 9.8192 9.7899 9.9656 9.3338 16.4863 36.0233 5.4205 5.5040 5.7057 6.1301 6.1885 6.2287 6.2825 6.2275 6.2698 6.2754 6.3154 6.3548 6.3368 6.3895 6.4181 6.4216 6.4203 6.5011 6.4770 6.5228 6.5398 8.0045 0.0305 0.7343 0.2303 0.1295 0.2709 0.7617 0.3028 1.5444 8.7143 1.2317 0.6186 2.2563 0.1719 4.4350 2.9672 0.7185 2.3944 2.7834 2.3376 7.9761 0.3140 0.8669 0.8038 0.7647 5.9140 6.8660 1.9537 3.6653 0.1569 5.0754 0.4677 8.8366 7.4078 18.4297 3.3441 13.5038 85.4741 18.9214 8.5170 1.5933 1.3142 0.5581 0.0385 7.2856 2.1187 11.3350 51.4152 13.9257 19.4977 53.4637 0.8844 11.4116 112.6806 29.0492 59.1592 36.2041 5.3895 0.4365 66.0540 20.6888 25.7790 102.5254 5.7730 4.6991 36.8079 2.9653 10.5252 0.2170 9.3488 90.6456 67.6593 0.6632 62.7875 109.2260 5.8334 66.9993 9.1905 12.7683 11.7755 10.2216 11.9326 9.1095 4.7895 6.0163 4.7444 104.8825 32.4664 46.5303 0.7585 1.8360 4.2607 62.7747 74.4678 245.2071 193.4026 100.7657 57.3603 28.2544 1.2083 2.3502 13.4310 30.1796 6.0667 7.4243 7.5365 52.5392 13.4634 15.0659 89.1688 201.8617 35.1494 176.5821 114.0819 23.3278 47.7014 8.0321 9.9723 1.6394 32.7312 120.2404 40.8832 2.6114 5.2481 213.7799 1.7481 22.7006 30.5054 23.1316 29.4100 30.4605 31.6756 12.0710 4.5271 0.9110 1.7005 5.6931 25.5053 8.7275 6.1362 35.4727 0.2613 30.3232 17.1459 12.7785 9.8898 6.0797 34.9200 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.13 -0.03 0.02 -0.05 0.03 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