Gaussian 09 GINC-KIMIK2029 CBGUSER 000052782 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 355.22540959999975 0 1 AuxInfo=1/0/N:10,27,25,26,16,23,24,14,17,19,18,11,12,8,13,7,22,9,15,20,21,1,2,3,6,5,4/E:(3,4)(6,7)(22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,20.3,26.1/rA:51FFFOO1NCCC3CCCC3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s4s11;s9;s9;s13;s14;s15s16;;s18;s4s5s18;s1s2s3s15;s19;s22;s22;s23;s24;s25s26;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32640.inp" -scrdir="/scratch/" chk=000052782.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052782 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 18 19 19 19 22 22 23 23 24 24 25 25 26 26 27 21 21 21 12 20 20 7 11 31 8 10 28 9 29 30 13 14 32 33 34 12 35 36 37 38 15 39 16 40 17 21 17 41 42 19 20 43 44 22 45 46 23 24 25 47 26 48 27 49 27 50 51 1.3661 1.366 1.3648 1.4313 1.3662 1.2233 1.4571 1.4553 1.0199 1.5396 1.5287 1.0987 1.5099 1.0961 1.0992 1.3949 1.395 1.0966 1.0943 1.0957 1.5203 1.0946 1.096 1.097 1.096 1.3951 1.0875 1.3947 1.0866 1.3949 1.4914 1.395 1.0861 1.0864 1.5285 1.5117 1.097 1.0956 1.5067 1.0976 1.0971 1.3949 1.395 1.395 1.0867 1.395 1.0864 1.3948 1.0859 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 11 6 6 6 8 8 10 7 7 7 9 9 29 8 8 13 7 7 7 32 32 33 6 6 6 12 12 35 4 4 4 11 11 37 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 19 19 19 20 20 43 18 18 18 22 22 45 4 4 5 1 1 1 2 2 3 19 19 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 11 31 31 8 10 28 10 28 28 9 29 30 29 30 30 13 14 14 32 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 15 39 39 16 40 40 17 21 21 17 41 41 16 42 42 20 43 44 43 44 44 22 45 46 45 46 46 5 18 18 2 3 15 3 15 15 23 24 24 25 47 47 26 48 48 27 49 49 27 50 50 26 51 51 115.4973 111.0157 110.137 108.6789 109.5219 108.3388 110.1209 112.5317 109.7164 106.559 113.6074 111.7026 110.0293 107.2214 108.8353 105.04 120.0087 119.9869 120.0044 111.0488 111.5324 111.6429 106.239 107.7431 108.4008 110.6734 112.6095 110.0757 107.725 109.1031 106.5039 108.7395 111.4469 106.9603 112.298 110.3431 106.9133 119.9938 120.1481 119.8579 119.9988 120.8071 119.1935 119.9948 120.0071 119.9981 120.006 119.9912 120.0028 120.0023 121.0837 118.914 111.9369 110.0402 110.5208 109.7892 107.6626 106.7308 111.7311 110.183 109.6251 109.3859 109.8158 105.9345 125.895 108.8737 125.2313 105.0983 105.5503 113.623 105.562 113.5953 112.6354 119.9979 120.0011 120.0011 120.0035 120.6783 119.3181 119.9909 120.971 119.035 119.9941 120.0084 119.9974 120.0015 120.0121 119.9865 120.009 120.0255 119.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 12 12 11 11 11 31 31 31 7 7 7 31 31 31 6 6 6 10 10 10 28 28 28 6 6 6 8 8 8 28 28 28 7 7 29 29 30 30 8 8 14 14 8 8 13 13 6 6 6 35 35 35 36 36 36 9 9 39 39 9 9 40 40 13 13 21 21 13 13 13 17 17 17 14 14 41 41 20 20 20 43 43 43 44 44 44 19 19 43 43 44 44 18 18 45 45 46 46 19 19 24 24 19 19 23 23 22 22 47 47 22 22 48 48 23 23 49 49 24 24 50 50 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 12 12 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 37 38 5 18 8 10 28 8 10 28 12 35 36 12 35 36 9 29 30 9 29 30 9 29 30 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 15 39 15 39 16 40 16 40 4 37 38 4 37 38 4 37 38 17 21 17 21 17 41 17 41 16 42 16 42 1 2 3 1 2 3 15 42 15 42 22 45 46 22 45 46 22 45 46 4 5 4 5 4 5 23 24 23 24 23 24 25 47 25 47 26 48 26 48 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 51 90.0043 -34.3106 -150.8354 -0.0024 -179.9432 76.3894 -160.5285 -44.3477 -163.1933 -40.1112 76.0696 -179.5456 -58.9061 59.7688 59.1769 179.8165 -61.5086 -178.3203 -56.8741 59.3805 61.1157 -177.4381 -61.1835 -57.3379 64.1083 -179.6371 53.8163 172.1081 -66.4492 175.0582 -66.6499 54.7927 -64.6502 53.6416 175.0842 90.0052 -90.0176 -33.9103 146.0669 -147.0376 32.9396 179.9898 -0.1983 0.0127 179.8245 -179.9885 -0.2785 -0.0113 179.6987 179.2626 -56.9278 62.242 55.7589 179.5685 -61.2617 -59.4752 64.3344 -176.4958 -0.006 179.9582 -179.8184 0.1458 0.0033 179.943 -179.7114 0.2283 -0.002 -179.9928 -179.9662 0.043 -179.9604 -59.876 60.0793 0.0038 120.0882 -119.9565 0.0034 179.9944 -179.9363 0.0547 -60.2075 61.6098 177.8167 62.1647 -176.018 -59.8111 179.7923 -58.3904 57.8165 121.2269 -58.7143 -1.2884 178.7704 -117.115 62.9437 -89.9694 89.9993 147.7552 -32.276 31.8967 -148.1346 179.9876 0.115 0.0188 -179.8537 -179.9784 0.6662 -0.0096 -179.365 -0.016 -179.9425 179.8583 -0.0682 -0.0024 179.9774 179.3654 -0.6547 0.0039 -179.9 179.9304 0.0265 0.0053 179.9092 -179.9746 -0.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 306 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= 22155 NPrTT= 113214 LenC2= 18080 LenP2D= 54784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.81D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00113 0.00316 0.00371 0.00448 0.00504 0.00558 0.00729 0.00994 0.01092 0.01554 0.01606 0.01655 0.02092 0.02144 0.02145 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02161 0.02171 0.02199 0.02211 0.02275 0.02312 0.02687 0.02746 0.03425 0.04180 0.04226 0.04510 0.04611 0.04749 0.04909 0.05171 0.05423 0.05482 0.05498 0.05565 0.05609 0.05756 0.06013 0.06221 0.07233 0.08922 0.09143 0.09309 0.09333 0.10415 0.10911 0.11493 0.11765 0.12593 0.12843 0.13033 0.13227 0.14542 0.15674 0.15907 0.15979 0.15990 0.16000 0.16002 0.16003 0.16005 0.16018 0.16024 0.16071 0.16143 0.16943 0.18437 0.20529 0.21981 0.22005 0.22032 0.22384 0.22645 0.22907 0.23251 0.23481 0.23574 0.24414 0.24782 0.24935 0.25008 0.25050 0.25390 0.26148 0.26686 0.26828 0.28361 0.28873 0.29643 0.30493 0.31156 0.31247 0.31927 0.33245 0.33341 0.33801 0.33843 0.33962 0.33997 0.34023 0.34064 0.34077 0.34127 0.34149 0.34170 0.34213 0.34310 0.34345 0.34579 0.35173 0.35204 0.35215 0.35242 0.35272 0.35276 0.35299 0.35475 0.35814 0.37488 0.38431 0.39799 0.42332 0.42413 0.42583 0.44374 0.44477 0.46025 0.46350 0.46414 0.46456 0.46489 0.46566 0.46793 0.47683 0.49921 0.51016 0.51580 0.52501 0.91999 1.19869 RFO step: Lambda=-4.51365650D-08. 1 2 3 0.00097152 0.00000136 0.00000000 0.00000043 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 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 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 2.66525 2.69522 2.70169 2.81868 2.64329 2.36922 2.80745 2.79515 1.94657 2.95675 2.90959 2.11494 2.86938 2.08997 2.08833 2.67714 2.68160 2.09073 2.08562 2.09028 2.90330 2.08874 2.10638 2.09007 2.07893 2.67140 2.07277 2.67043 2.07214 2.67147 2.83416 2.66638 2.06914 2.06708 2.94930 2.86907 2.08237 2.09176 2.88018 2.08772 2.09124 2.68318 2.68068 2.66919 2.07471 2.67421 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0.00150 0.00292 -3.12066 3.13848 0.01491 -0.00182 3.12130 -3.13267 -0.00955 -0.00082 -3.12395 3.12282 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.005003 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146839e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 18 19 19 19 22 22 23 23 24 24 25 25 26 26 27 21 21 21 12 20 20 7 11 31 8 10 28 9 29 30 13 14 32 33 34 12 35 36 37 38 15 39 16 40 17 21 17 41 42 19 20 43 44 22 45 46 23 24 25 47 26 48 27 49 27 50 51 1.4104 1.4262 1.4297 1.4916 1.3988 1.2537 1.4856 1.4791 1.0301 1.5646 1.5397 1.1192 1.5184 1.106 1.1051 1.4167 1.419 1.1064 1.1037 1.1061 1.5364 1.1053 1.1146 1.106 1.1001 1.4136 1.0969 1.4131 1.0965 1.4137 1.4998 1.411 1.0949 1.0938 1.5607 1.5182 1.1019 1.1069 1.5241 1.1048 1.1066 1.4199 1.4186 1.4125 1.0979 1.4151 1.097 1.4154 1.0961 1.4144 1.0962 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 11 6 6 6 8 8 10 7 7 7 9 9 29 8 8 13 7 7 7 32 32 33 6 6 6 12 12 35 4 4 4 11 11 37 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 19 19 19 20 20 43 18 18 18 22 22 45 4 4 5 1 1 1 2 2 3 19 19 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 11 31 31 8 10 28 10 28 28 9 29 30 29 30 30 13 14 14 32 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 15 39 39 16 40 40 17 21 21 17 41 41 16 42 42 20 43 44 43 44 44 22 45 46 45 46 46 5 18 18 2 3 15 3 15 15 23 24 24 25 47 47 26 48 48 27 49 49 27 50 50 26 51 51 116.4564 114.3262 110.8078 111.2921 109.8483 109.685 110.4488 111.3511 107.2918 108.1783 112.7525 108.1319 108.171 109.4075 111.2488 106.9145 119.7767 121.967 118.2391 111.1279 110.8036 110.1962 107.7444 108.3641 108.5099 110.3094 109.0333 113.0249 108.1279 109.2542 106.9249 109.0529 109.058 104.9457 111.5321 111.3313 110.6779 120.5759 119.6083 119.815 121.1061 119.1932 119.7003 120.8688 118.5262 120.5963 120.3703 119.9889 119.6408 118.8389 120.3097 120.8513 111.0115 111.0987 108.7151 109.3997 108.0888 108.4391 113.2229 108.1746 107.4635 110.2848 110.0875 107.3972 123.2893 111.0501 125.6538 106.3888 105.9617 113.6068 104.7075 112.6169 112.8585 120.579 120.9711 118.4452 120.9035 119.4766 119.6176 120.8519 119.2302 119.917 120.1939 119.921 119.8823 120.1762 120.0758 119.74 119.4291 120.3265 120.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 12 12 11 11 11 31 31 31 7 7 7 31 31 31 6 6 6 10 10 10 28 28 28 6 6 6 8 8 8 28 28 28 7 7 29 29 30 30 8 8 14 14 8 8 13 13 6 6 6 35 35 35 36 36 36 9 9 39 39 9 9 40 40 13 13 21 21 13 13 13 17 17 17 14 14 41 41 20 20 20 43 43 43 44 44 44 19 19 43 43 44 44 18 18 45 45 46 46 19 19 24 24 19 19 23 23 22 22 47 47 22 22 48 48 23 23 49 49 24 24 50 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 12 12 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 37 38 5 18 8 10 28 8 10 28 12 35 36 12 35 36 9 29 30 9 29 30 9 29 30 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 15 39 15 39 16 40 16 40 4 37 38 4 37 38 4 37 38 17 21 17 21 17 41 17 41 16 42 16 42 1 2 3 1 2 3 15 42 15 42 22 45 46 22 45 46 22 45 46 4 5 4 5 4 5 23 24 23 24 23 24 25 47 25 47 26 48 26 48 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 81.9356 -40.0779 -158.6906 4.9064 -174.1884 80.2277 -157.0721 -37.9273 -153.0381 -30.3379 88.807 -174.3643 -55.7685 62.9968 59.1523 177.7481 -63.4866 -162.2973 -41.2006 74.2478 75.9924 -162.9108 -47.4624 -42.2052 78.8915 -165.6601 64.0709 -176.171 -56.0638 -174.1241 -54.366 65.7412 -56.4613 63.2969 -176.596 72.3037 -106.1603 -48.0639 133.4721 -165.9664 15.5697 -178.1969 2.107 0.3239 -179.3721 178.3778 -1.8553 -0.1088 179.6581 174.894 -64.5999 59.5669 55.7462 176.2523 -59.5809 -60.283 60.2232 -175.6101 -0.307 -179.2359 179.3885 0.4595 -0.1293 179.8567 -179.895 0.091 0.0643 179.9377 178.971 -1.1555 -170.2993 -49.2588 69.042 10.7687 131.8092 -109.89 0.1515 -179.7213 -179.8346 0.2926 -65.0072 57.5351 173.2046 56.9699 179.5123 -64.8182 176.2227 -61.235 54.4346 124.3311 -54.7378 1.3689 -177.6999 -116.5223 64.4088 -74.9592 104.2368 163.6787 -17.1253 45.347 -135.4571 179.1928 -1.3621 -0.0232 179.422 -179.3455 1.005 -0.1328 -179.7823 0.1423 179.5282 -179.3021 0.0839 0.1704 -178.7979 179.8175 0.8492 -0.105 178.8381 -179.4912 -0.5481 -0.0496 -178.9937 178.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.22540959999975 AuxInfo=1/0/N:10,27,25,26,16,23,24,14,17,19,18,11,12,8,13,7,22,9,15,20,21,1,2,3,6,5,4/E:(3,4)(6,7)(22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,20.3,26.1/rA:51FFFOO1NCCC3CCCC3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s4s11;s9;s9;s13;s14;s15s16;;s18;s4s5s18;s1s2s3s15;s19;s22;s22;s23;s24;s25s26;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2612407 0.0978592 0.0758100 -13.98696 -10.14848 -10.02842 -9.95005 -9.94014 -9.93504 -9.92772 -9.92456 -9.92445 -9.92113 -9.91891 -9.91865 -9.90918 -9.90879 -9.90327 -9.90133 -9.90127 -9.90100 -9.89978 -9.89968 -9.89721 -9.88833 -1.22226 -1.12769 -1.12596 -1.03490 -0.95456 -0.85206 -0.81652 -0.78933 -0.74683 -0.73865 -0.72208 -0.70690 -0.68312 -0.67946 -0.66013 -0.64274 -0.63594 -0.60395 -0.57883 -0.57287 -0.56946 -0.54996 -0.53926 -0.52860 -0.52801 -0.52383 -0.50761 -0.50134 -0.46862 -0.46296 -0.45756 -0.45281 -0.44351 -0.43668 -0.43277 -0.41592 -0.41309 -0.40997 -0.40789 -0.40433 -0.39887 -0.39694 -0.39350 -0.38123 -0.37724 -0.37261 -0.37007 -0.36416 -0.36157 -0.35850 -0.35597 -0.35445 -0.34419 -0.34347 -0.34070 -0.33647 -0.32764 -0.32379 -0.32145 -0.31798 -0.31435 -0.31128 -0.30528 -0.29814 -0.29133 -0.28900 -0.26159 -0.25283 -0.24163 -0.23438 -0.22841 -0.22155 -0.18306 -0.06886 -0.05244 -0.04456 -0.03364 -0.03134 0.04958 0.05506 0.06117 0.06534 0.07890 0.08713 0.09110 0.09447 0.10004 0.10117 0.10740 0.11082 0.11176 0.11754 0.12352 0.12558 0.13048 0.13171 0.13568 0.14107 0.14591 0.14819 0.15191 0.15409 0.16101 0.16413 0.16784 0.17241 0.17713 0.18100 0.18209 0.18709 0.19117 0.19716 0.20246 0.20609 0.20951 0.21070 0.21587 0.22170 0.22296 0.22335 0.23394 0.24161 0.24198 0.25411 0.26138 0.26583 0.27426 0.27587 0.27831 0.28244 0.28394 0.29229 0.29653 0.29922 0.30101 0.30857 0.31580 0.32201 0.32897 0.33137 0.34078 0.34386 0.34440 0.35317 0.35894 0.36152 0.36408 0.36865 0.37316 0.38114 0.38221 0.38540 0.38763 0.39223 0.39610 0.40071 0.40530 0.40860 0.41241 0.41754 0.42418 0.43094 0.43426 0.43679 0.44248 0.45077 0.46289 0.47071 0.48074 0.48689 0.48962 0.49865 0.51054 0.51066 0.51778 0.53213 0.53562 0.54275 0.54956 0.56102 0.57102 0.58120 0.58649 0.59697 0.62014 0.62977 0.63459 0.63771 0.65524 0.66822 0.66984 0.67926 0.68155 0.69030 0.70852 0.73315 0.75006 0.75498 0.75991 0.76792 0.77474 0.77811 0.78975 0.81497 0.82412 0.83977 0.85498 0.87824 0.88716 0.89429 0.89905 0.90227 0.91517 0.92291 0.92933 0.93613 0.94110 0.95689 0.96087 0.97037 0.98432 0.99383 1.00462 1.01150 1.02010 1.02649 1.02898 1.03486 1.04125 1.05286 1.06891 1.08494 1.09429 1.09733 1.11139 1.11693 1.13025 1.13561 1.13905 1.15053 1.15620 1.16763 1.18399 1.19877 1.21741 1.23154 1.26325 1.28036 1.29634 1.30212 1.31671 1.33008 1.36082 1.37699 1.41790 1.45049 1.49516 1.53489 1.56171 1.70468 1.75569 1.79559 1.88874 2.22220 22.26004 22.30671 22.40652 22.42853 22.49934 22.53666 22.54549 22.55388 22.56595 22.58208 22.61132 22.63304 22.64332 22.66246 22.66681 22.68282 22.69228 22.69678 22.71029 22.79969 22.80674 31.53090 41.52311 41.54820 52.91328 52.95238 53.07996 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 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-0.12534 -0.05023 -0.02571 -0.05186 0.01611 -0.00191 -0.02637 -0.00221 -0.02917 -0.00239 -0.02337 0.00097 0.07045 -0.01591 0.01306 0.01381 0.00634 -0.00882 0.00007 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00017 -0.00011 -0.00035 -0.00002 -0.00032 -0.00013 0.00003 0.00002 -0.00001 -0.00007 -0.00003 0.00009 0.00005 0.00004 0.00001 -0.00003 0.02964 0.00795 -0.02836 -0.01227 -0.02253 -0.04376 -0.00399 0.04819 -0.00853 -0.00736 0.05330 -0.00688 0.04873 -0.00582 -0.00178 -0.02085 0.01186 0.07575 0.00558 0.01457 -0.00042 -0.09130 -0.01177 0.07688 -0.06543 0.00098 -0.00660 -0.05797 -0.04818 0.05434 0.01079 0.02170 0.06016 -0.00123 -0.00244 -0.01771 0.04929 0.02174 -0.04873 0.01289 0.01914 -0.08998 0.02244 0.05293 0.01745 -0.00301 -0.00111 0.02646 -0.11926 0.04596 0.00697 0.05168 0.00858 -0.01053 -0.01989 0.03155 -0.04044 -0.03732 -0.11081 0.00911 0.00013 0.00074 0.00595 -0.00012 -0.00262 -0.00010 0.00006 -0.00008 0.00055 0.00026 -0.00076 0.00078 0.00523 0.00036 0.00354 -0.01642 0.02253 -0.01042 -0.01393 0.01311 -0.03663 0.03299 -0.00418 0.00542 -0.00347 0.00124 0.01241 0.01279 0.01343 -0.00890 0.01613 0.01817 0.00194 0.01658 -0.00838 -0.01992 0.00038 -0.01459 -0.01850 -0.02490 -0.00651 -0.02363 0.01205 -0.04794 -0.02991 -0.02745 0.00864 -0.03648 0.03183 -0.00366 -0.04108 0.04683 0.02216 -0.02491 0.09784 -0.03229 0.02672 -0.02591 0.03170 -0.02590 0.05137 -0.01329 -0.07287 -0.02536 -0.00531 0.03922 -0.01742 -0.06351 0.02844 -0.00585 0.02111 -0.01436 0.01272 0.02319 0.01250 -0.02165 0.01058 0.05945 0.00845 -0.05372 0.01486 0.05549 0.06563 -0.02931 0.01589 -0.02994 0.00664 -0.02670 0.05840 -0.00369 -0.01418 0.02726 0.02311 -0.05864 0.00761 -0.01663 -0.01388 0.01724 0.01637 0.00588 0.02131 -0.00618 0.01123 -0.01778 0.01530 -0.00805 0.00099 0.00160 0.06145 -0.04826 -0.01034 0.01671 -0.06619 0.09667 -0.03942 0.04661 0.01470 0.11367 -0.01188 -0.01152 -0.05713 -0.00378 0.04360 -0.00620 0.02371 0.02088 -0.00922 0.04412 -0.08560 -0.04603 -0.05943 0.00434 0.04174 0.00559 -0.02173 0.03667 -0.01896 -0.03138 0.00214 -0.01866 -0.03338 0.00835 0.03060 -0.10091 -0.05571 0.12121 -0.09641 0.01664 -0.00561 0.02099 -0.09159 0.08892 -0.01887 0.00156 0.02928 -0.05520 0.00769 -0.13299 -0.09316 0.02728 -0.01578 -0.11822 -0.19462 0.07301 0.07136 -0.16274 0.04853 0.29617 0.61894 -0.20844 0.08321 0.12842 -0.31408 0.01095 -0.02311 0.09979 0.03337 0.54509 -0.36644 -0.30725 -0.60016 -0.29517 -0.05798 -0.05867 -0.06328 0.39592 0.21810 0.15940 -0.09030 0.19892 0.64651 0.04123 -0.03028 0.00561 0.00594 0.08413 0.00573 0.00031 0.02065 -0.00159 -0.00829 0.00114 0.00391 0.01069 -0.00192 0.00270 -0.00077 0.00756 -0.00259 0.00089 -0.00372 0.00171 0.00133 -0.00025 0.00053 0.00069 -0.00120 0.01243 0.00019 -0.00042 0.00032 -0.00006 0.00298 -0.00032 0.00006 -0.00005 -0.00001 -0.00002 -0.00010 0.00006 -0.00009 -0.00017 0.00016 -0.00004 -0.00052 -0.00007 0.00077 0.00008 -0.00003 0.00009 -0.00044 -0.00042 -0.00076 0.00085 0.00252 0.00000 0.00208 0.00141 -0.00022 -0.00021 0.00013 -0.00013 0.00081 -0.00082 0.00103 0.00447 0.00078 0.00043 -0.00667 -0.00108 0.00150 0.00005 0.00077 0.00378 0.00083 -0.00663 0.00200 0.00141 -0.00798 0.00250 -0.00305 -0.00162 0.00096 0.00289 -0.00140 -0.01196 0.00121 -0.00894 -0.00405 -0.04713 -0.00560 0.03888 -0.03224 0.00011 -0.00337 -0.03210 -0.02434 0.02326 0.00281 0.01149 0.01343 -0.00063 0.00250 -0.02390 0.04350 0.02069 -0.04298 0.01485 0.01558 -0.08140 0.01978 0.05557 0.02106 -0.00314 -0.00218 0.02255 -0.10363 0.04500 0.00965 0.04883 0.01051 -0.00894 -0.01765 0.03400 -0.03725 -0.03432 -0.10540 0.01694 0.00321 0.00286 -0.00067 -0.00160 -0.00627 -0.01322 -0.01530 -0.01845 0.00618 -0.01138 -0.00134 -0.13021 -0.15521 0.08512 -0.07891 -0.20108 0.35396 -0.14543 -0.06410 -0.16616 -0.36566 0.35254 0.07910 0.18312 0.09288 -0.04375 0.06802 0.13935 0.12450 -0.11327 0.20394 0.20966 -0.08779 0.31279 -0.43982 -0.09934 0.10704 -0.28977 -0.20776 -0.31918 -0.20383 -0.41575 -0.01356 -0.36488 -0.28408 -0.16245 0.07379 -0.22356 0.25251 -0.05271 -0.32994 0.38678 0.20947 -0.32750 0.80106 -0.20933 0.17123 0.32513 0.38489 -0.13151 0.25387 0.09596 -0.47399 -0.24658 -0.04853 -0.41982 -0.08766 -0.05598 0.07124 0.15682 0.31025 0.01809 0.26337 0.31181 0.60669 -0.10969 0.47530 0.01117 -0.17537 -0.91405 -0.17982 1.47707 0.69344 -0.80448 0.49102 -0.37159 0.72500 -1.10847 1.19436 -0.36950 0.08307 0.42845 0.26342 -0.57896 -0.00311 -0.32977 -0.21407 -0.17118 -0.03874 -0.12491 -0.22557 0.12982 0.06634 -0.34595 0.29919 0.04744 0.03861 -0.11435 0.52017 -0.34536 -0.10838 0.16260 -0.48700 0.26237 0.25014 0.08268 -0.46820 3.48933 -0.37932 1.04448 -0.68616 0.66013 -0.39050 -0.04502 -0.11982 0.48554 -0.21700 0.75351 -0.63079 -0.53511 -0.24786 -0.45980 0.41378 -0.02940 -0.55508 0.05210 -0.28203 0.10109 -0.29641 -0.23810 -0.27099 0.10422 -0.16243 -0.25242 -0.06541 -0.73655 0.27563 -0.37808 0.01755 -0.78372 0.02636 -0.08909 -0.08259 -0.06246 -0.20590 0.21746 -0.08736 0.58211 0.05828 -0.07222 0.49580 0.53385 0.10982 -0.78008 0.01779 0.49581 -0.12707 -0.74745 -1.47480 0.37579 -0.27374 -0.23088 0.62161 -0.07642 0.16038 -0.32574 -0.11848 -1.81185 1.08816 1.24606 2.25233 1.44182 0.26021 0.36701 0.31659 -1.57912 -0.68104 -0.33328 0.44067 -0.81929 -2.06229 -0.18668 0.17805 0.04762 -0.06008 -0.31377 -0.03835 -0.00975 -0.07935 0.00584 0.06931 0.00644 -0.04731 -0.10094 0.02559 -0.01849 0.00427 -0.05703 0.02710 -0.00823 0.01607 -0.00168 -0.06317 0.00776 0.00078 -0.01915 0.02285 -0.03574 -0.00595 0.00392 0.00944 -0.00298 -0.01124 0.00161 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.5447 -3.1290 -1.0582 3.3477 -149.7258 -159.5262 -162.0302 19.2124 -6.4919 -4.7418 7.3683 -2.4321 -4.9361 19.2124 -6.4919 -4.7418 -6.2251 -9.0868 -3.3015 2.2651 -27.9790 -43.2239 -9.4485 17.4195 -13.4475 -2.1017 -11217.1048 -4467.8378 -700.0183 457.3860 -182.8983 -26.5691 -69.5445 -11.8537 18.5224 -2778.8254 -2266.6092 -842.6985 31.6967 -28.0837 8.5434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.22540959999975 AuxInfo=1/0/N:10,27,25,26,16,23,24,14,17,19,18,11,12,8,13,7,22,9,15,20,21,1,2,3,6,5,4/E:(3,4)(6,7)(22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,20.3,26.1/rA:51FFFOO1NCCC3CCCC3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s4s11;s9;s9;s13;s14;s15s16;;s18;s4s5s18;s1s2s3s15;s19;s22;s22;s23;s24;s25s26;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2415845 0.1114109 0.0826356 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= 300 300 300 300 300 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 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= 22155 NPrTT= 113214 LenC2= 18318 LenP2D= 55431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.46D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1317.22753194090 -1317.40752970826 -0.179997767360 -1317.58887567483 -0.181345966570 -1316.22548177640 1.363393898429 -1317.58880513409 -1.363323357693 -1317.74332466746 -0.154519533369 -1317.74418506856 -0.000860401100 -1317.74473368709 -0.000548618531 -1317.74480697100 -0.000073283908 -1317.74481572139 -0.000008750389 -1317.74495427323 -0.000138551839 -1317.74496443524 -0.000010162011 -1317.74496307254 0.000001362695 -1317.74496460530 -0.000001532753 -1317.74496463045 -0.000000025157 -1317.74496463116 -0.000000000704 -1317.74496463119 -0.000000000032 -1317.74496463128 -0.000000000088 -1317.74496463 18 1.313235390155e+03 -8.022096204995e+03 2.922279858248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14317316e-01 -1.23103542e+00 -4.16313000e-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 49 50 51 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041531248 0.007484727 0.006404841 0.028860225 0.009004862 0.036692350 0.018039749 0.022560732 -0.038770103 0.006154049 0.001430133 -0.014619868 -0.005130236 -0.018278708 0.039589159 0.004138828 -0.003041952 -0.011066565 -0.010620716 -0.013042021 0.001288091 -0.008662471 0.003782663 -0.006464210 0.019457573 -0.006921314 -0.003824659 -0.006146876 -0.000851067 0.001978604 0.010654149 0.000107246 -0.000108162 -0.018208742 -0.023107221 -0.006194026 0.005355695 0.007741889 0.001828293 -0.009066121 -0.007213012 -0.000278736 -0.005155192 0.003777197 0.003140334 -0.006595808 -0.005859510 0.000075321 -0.014936015 0.002086258 0.002522287 0.005536896 -0.002740801 -0.006448741 0.002019959 0.006374030 0.007957608 0.020668872 0.030711988 -0.028221376 -0.004179819 -0.026893109 -0.003960288 0.018326329 -0.001630730 0.003816831 0.000280338 0.004756262 -0.008431960 -0.005359833 -0.004020708 0.009227472 -0.002228632 0.006401776 -0.009736846 -0.007995549 -0.003905268 0.006059761 -0.013822735 0.003280075 -0.001809668 -0.000780348 0.013969268 0.005446355 0.007815608 0.003568337 0.000265330 0.002410591 -0.007298469 0.001295653 0.002080636 -0.008484519 0.005771669 0.005274160 -0.001802223 0.004654740 -0.005522164 0.002286490 0.000977246 -0.000472050 -0.004527238 -0.004402776 -0.004576121 0.000561325 -0.004884356 0.004152273 0.010599952 0.008150684 0.002868262 -0.000430122 0.007614285 -0.000946000 -0.000219692 -0.005209790 0.005771925 0.002635277 -0.001074736 0.002618526 -0.005542593 -0.001700259 -0.005401478 -0.002753153 0.000125938 -0.003664623 0.004529169 0.001073962 -0.002357303 -0.000639609 -0.003430176 0.007600430 -0.001067293 0.003122336 0.001760385 -0.003506709 0.004851211 0.004458194 0.002394646 -0.003797646 0.006197255 0.001608957 -0.003245198 0.004288102 -0.003667232 0.004503428 -0.001871443 0.004335830 -0.005049302 -0.004955118 -0.001393041 0.004927869 -0.006602372 0.002848222 -0.000632209 0.041531248 0.010513988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1317.77267807729 -1317.77274898210 -0.000070904804 -1317.77274892834 0.000000053752 -1317.77274938805 -0.000000459710 -1317.77274944304 -0.000000054984 -1317.77274947732 -0.000000034281 -1317.77274947809 -0.000000000772 -1317.77274947811 -0.000000000023 -1317.77274947824 -0.000000000130 -1317.77274948 9 1.311356861416e+03 -8.035037284826e+03 2.930157861683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -24.309402 -24.303513 -24.300915 -18.807001 -18.760535 -13.990318 -10.153784 -10.028540 -9.954908 -9.949403 -9.941166 -9.935985 -9.933241 -9.930676 -9.929101 -9.927685 -9.925654 -9.916778 -9.913230 -9.909425 -9.906817 -9.903603 -9.902573 -9.902275 -9.901009 -9.900606 -9.894288 -1.188227 -1.115372 -1.106442 -1.006887 -0.930101 -0.835581 -0.810070 -0.776070 -0.742646 -0.729916 -0.719533 -0.700772 -0.676594 -0.670218 -0.655113 -0.641960 -0.632371 -0.599439 -0.573769 -0.567755 -0.564195 -0.542628 -0.531775 -0.522171 -0.515140 -0.513827 -0.498983 -0.495331 -0.460286 -0.459204 -0.452110 -0.444990 -0.436517 -0.432007 -0.425408 -0.411697 -0.408011 -0.404053 -0.402397 -0.400192 -0.391053 -0.390488 -0.388655 -0.378045 -0.373304 -0.368206 -0.365965 -0.361685 -0.359655 -0.356293 -0.352056 -0.351365 -0.344758 -0.343136 -0.342122 -0.333217 -0.325663 -0.324268 -0.320953 -0.315988 -0.312390 -0.309606 -0.306206 -0.294081 -0.291610 -0.289300 -0.257037 -0.253353 -0.241143 -0.228991 -0.223119 -0.216746 -0.180632 -0.078228 -0.060018 -0.048642 -0.036944 -0.034143 0.028092 0.035373 0.038130 0.039192 0.068616 0.074881 0.085460 0.088030 0.092238 0.092855 0.098305 0.103981 0.105498 0.107799 0.115498 0.119566 0.122179 0.124297 0.130285 0.139206 0.140702 0.143113 0.147669 0.149178 0.151054 0.155821 0.159826 0.164821 0.168000 0.172534 0.176091 0.179424 0.184331 0.185277 0.197097 0.197838 0.202195 0.204618 0.207840 0.212312 0.214221 0.221174 0.229273 0.236426 0.243442 0.249136 0.252692 0.259516 0.263186 0.273379 0.277291 0.279328 0.286090 0.292733 0.294823 0.296069 0.298354 0.305893 0.314870 0.316426 0.323374 0.327332 0.332592 0.336826 0.341321 0.347703 0.350235 0.356487 0.361093 0.367739 0.368613 0.371207 0.376109 0.381620 0.383682 0.385114 0.390862 0.394484 0.402301 0.406301 0.408035 0.411825 0.417294 0.422335 0.428554 0.432850 0.442346 0.449204 0.453168 0.461793 0.467344 0.470003 0.477262 0.484855 0.490611 0.494823 0.510777 0.515690 0.520079 0.533700 0.539913 0.551895 0.555889 0.561579 0.578430 0.589299 0.604461 0.618808 0.630476 0.632062 0.635943 0.653284 0.663080 0.665695 0.674738 0.686154 0.694973 0.715940 0.731676 0.743282 0.750405 0.754505 0.773119 0.792672 0.796743 0.808589 0.819407 0.831936 0.843922 0.860800 0.877154 0.882257 0.893872 0.897276 0.911869 0.916199 0.929359 0.933614 0.940327 0.947940 0.956245 0.963873 0.989818 0.994102 1.003383 1.013234 1.024225 1.026517 1.031521 1.039158 1.050148 1.054625 1.059459 1.081014 1.086498 1.094371 1.109791 1.114002 1.126760 1.134988 1.149466 1.150722 1.157379 1.168850 1.183103 1.195180 1.213544 1.228658 1.255870 1.263615 1.286768 1.298704 1.314778 1.332466 1.364497 1.380670 1.400399 1.419913 1.472668 1.516054 1.527734 1.694619 1.732763 1.775441 1.887946 2.196116 22.247898 22.304821 22.405617 22.412513 22.492126 22.529253 22.541531 22.544083 22.564490 22.567934 22.611328 22.615160 22.631147 22.649398 22.654854 22.667022 22.686350 22.687684 22.697650 22.771837 22.786298 31.519318 41.513840 41.544779 52.897814 52.947060 53.062615 37.166515 37.166938 37.167153 29.115696 29.116997 22.048828 15.964809 15.957232 15.958264 15.953250 15.960346 15.955343 15.954647 15.952907 15.955539 15.954834 15.957661 15.955963 15.955912 15.957186 15.955718 15.955806 15.954915 15.955875 15.954910 15.955966 15.956161 3.301714 3.869111 3.887528 2.483853 2.812124 1.714930 1.545639 1.471238 1.635397 1.498042 1.631080 1.570602 1.622829 1.602984 1.657127 2.291652 1.461594 1.594574 1.722396 1.593822 1.820546 1.429063 1.480397 1.491664 2.679519 2.487841 1.533164 1.627854 1.297748 1.205184 1.153734 1.296292 1.361063 1.367630 1.323733 1.226060 1.426494 1.464745 1.371041 1.381215 3.073441 2.844262 1.630664 1.430234 1.556104 1.408067 2.394311 2.159626 2.492918 2.043494 1.564604 1.377907 3.432144 1.650566 1.249260 1.395706 1.616424 1.503305 1.323564 1.347581 1.340037 1.229983 1.555621 1.494448 1.402892 1.657225 2.300371 1.326498 1.235300 2.387119 1.139646 1.205156 1.651355 1.699851 1.444055 2.250000 1.383649 1.412012 3.181442 2.124841 3.586295 2.197967 1.372876 1.489685 1.443660 1.332469 1.234961 1.492432 1.221782 1.361473 1.351434 1.578754 1.276848 1.170656 1.257723 1.161356 1.470710 1.259529 1.263854 1.462690 1.343908 1.325189 1.251874 1.375925 1.236090 1.212046 1.366637 1.413698 1.473345 1.466206 1.556247 1.494186 1.351399 1.509907 1.414317 1.339077 1.640579 1.769489 1.380367 1.354360 1.361320 1.278867 1.393657 1.345187 1.456317 1.522200 1.387823 1.231593 1.376446 1.399524 1.421328 1.474864 1.523682 1.519023 1.622566 1.469835 1.432323 1.613822 1.655934 1.749020 2.008639 1.617710 1.636102 1.965470 1.614067 1.710138 1.963453 2.235324 1.920179 2.039111 1.885371 2.069779 1.876462 2.113569 1.930622 1.862659 1.757842 1.915343 2.081547 1.930918 1.756022 1.965173 2.086718 1.931230 1.993016 2.051397 2.089958 2.120634 2.232733 2.026978 2.395363 2.055865 1.974420 2.050803 2.141793 2.071953 1.898524 1.908285 2.204663 2.185083 2.074942 2.153980 2.046122 2.270247 3.300549 2.299442 2.067298 2.082993 3.078680 2.238787 2.254047 2.081457 2.304952 2.298836 2.259682 2.652213 2.335520 2.437720 2.596060 2.604407 2.959449 2.519975 2.785514 2.914405 2.575151 2.741655 2.687785 2.898597 3.027308 2.926902 2.971447 2.885004 2.728185 3.040189 2.919618 3.075738 2.907378 3.041598 2.944167 3.013806 3.104033 3.084965 3.064045 2.814093 2.945158 3.045725 3.039184 2.996313 2.925698 2.783590 3.001411 2.958788 3.217822 2.786042 2.903890 2.868571 2.811028 2.764823 2.705890 2.808342 2.837926 2.724756 2.896384 2.938403 2.898617 2.974653 2.932827 2.804506 2.791611 2.805215 2.836398 2.899357 2.770170 2.808008 2.840181 2.865283 2.972801 3.154302 3.609431 5.204350 5.067011 6.291069 6.385248 6.451860 57.404737 57.410165 57.397338 57.403974 57.409657 57.411308 57.409793 57.406323 57.408014 57.406963 57.401758 57.383559 57.391528 57.389100 57.389139 57.381480 57.395678 57.391105 57.400315 57.384462 57.382204 80.071516 105.847442 105.842933 135.442893 135.435386 135.432014 1.311356861416D+03 PT16458.700S 2017-05-18T07:38:51.000+02:00 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13097 0.86127 1.02842 0.89931 1.15326 1.38365 1.40064 0.32871 0.47216 0.49262 1.13098 0.86128 1.02798 0.90490 1.32609 1.38605 1.22305 0.44376 0.47078 0.37527 1.13098 0.86128 1.02805 0.90458 1.37635 1.32197 1.23727 0.47836 0.42898 0.38108 1.13235 0.85928 0.95225 0.87763 1.13507 1.13000 1.18430 0.30612 0.30459 0.33289 1.13247 0.85920 0.97245 0.84384 1.16362 1.16098 1.07898 0.40473 0.38156 0.23163 1.15935 0.83091 0.83514 0.78842 0.91509 1.01752 1.12561 0.08240 0.22187 0.31189 1.17434 0.81409 0.73605 0.52921 0.81413 0.90204 0.88601 0.00280 0.07085 0.11014 1.17422 0.81407 0.72325 0.68217 0.87592 0.93398 0.88884 0.12170 0.24837 0.13793 1.17437 0.81390 0.75822 0.36306 0.92151 0.91870 0.76040 -0.16305 -0.24883 0.17797 1.17420 0.81425 0.72444 0.70465 0.92197 0.89662 0.91338 0.21783 0.18693 0.20924 1.17424 0.81418 0.73411 0.62080 0.85001 0.86887 0.95516 0.03126 0.09887 0.22679 1.17431 0.81409 0.74429 0.62367 0.83119 0.81359 0.98230 0.06047 0.11588 0.20024 1.17432 0.81385 0.74977 0.57419 0.93388 0.93601 0.77329 0.18439 0.15799 0.22479 1.17436 0.81398 0.75619 0.53558 0.92546 0.94510 0.76143 0.03115 0.21867 0.23264 1.17423 0.81400 0.75585 0.36729 0.95040 0.87173 0.83432 -0.18524 -0.07960 0.21759 1.17437 0.81409 0.75545 0.51308 0.94208 0.92598 0.75992 0.10001 0.01333 0.22890 1.17434 0.81402 0.75147 0.56965 0.94347 0.92760 0.76494 0.16066 0.06444 0.22692 1.17421 0.81415 0.72908 0.64196 0.91521 0.85793 0.93121 0.18902 0.08048 0.18739 1.17421 0.81418 0.72277 0.68109 0.89011 0.87903 0.93054 0.12652 0.14349 0.21732 1.17458 0.81389 0.80995 0.21622 0.79242 0.83825 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13102 0.86123 1.03078 0.91018 1.19384 1.34807 1.37009 0.37968 0.45583 0.48106 1.13103 0.86125 1.02891 0.91894 1.25121 1.41593 1.24016 0.41695 0.49773 0.41259 1.13104 0.86125 1.02970 0.91805 1.36456 1.31061 1.22972 0.48360 0.44039 0.40528 1.13243 0.85924 0.95463 0.89507 1.13340 1.10316 1.17164 0.34635 0.30538 0.35137 1.13253 0.85916 0.97467 0.85776 1.12818 1.18350 1.06676 0.40724 0.39934 0.24295 1.15936 0.83098 0.83022 0.79111 0.89751 0.99262 1.15034 0.09825 0.22570 0.35837 1.17442 0.81412 0.73371 0.55436 0.79142 0.90368 0.87082 -0.00972 0.10215 0.10419 1.17427 0.81407 0.72267 0.69365 0.87998 0.91468 0.88260 0.14358 0.22362 0.13322 1.17442 0.81395 0.75844 0.39052 0.91655 0.89899 0.75815 -0.18526 -0.22477 0.16618 1.17423 0.81429 0.72318 0.70854 0.91649 0.88901 0.90883 0.23259 0.18355 0.19933 1.17430 0.81423 0.73319 0.63133 0.84020 0.85589 0.94595 0.03893 0.10652 0.22949 1.17443 0.81409 0.74806 0.63356 0.82256 0.78495 0.97081 0.06468 0.11560 0.19297 1.17435 0.81385 0.74876 0.60528 0.93846 0.91207 0.76885 0.20390 0.10264 0.21982 1.17442 0.81402 0.75530 0.56326 0.91538 0.92657 0.76215 0.05426 0.21853 0.24154 1.17428 0.81405 0.75475 0.38782 0.94366 0.85506 0.83578 -0.19795 -0.08736 0.21621 1.17441 0.81413 0.75598 0.52036 0.94100 0.90261 0.76359 0.11927 -0.00544 0.21857 1.17438 0.81405 0.75175 0.58276 0.92701 0.91921 0.76681 0.12800 0.10301 0.22094 1.17426 0.81417 0.72718 0.66335 0.91185 0.84179 0.92765 0.17831 0.08322 0.18596 1.17426 0.81420 0.72184 0.69543 0.88070 0.86973 0.92167 0.12713 0.15073 0.21457 1.17469 0.81392 0.81128 0.24558 0.76247 0.83802 0.81973 0.11521 0.08268 0.05435 1.17491 0.81365 0.81465 0.37823 0.68305 0.89308 0.70030 0.09667 0.10930 0.08554 1.17442 0.81401 0.75685 0.39225 0.89388 0.78989 0.89119 -0.15027 0.13577 -0.18454 1.17439 0.81405 0.75132 0.55265 0.92174 0.79374 0.89595 0.12662 0.21229 0.14672 1.17441 0.81404 0.75275 0.55698 0.91035 0.79223 0.90556 0.06656 0.24413 0.20845 1.17442 0.81413 0.75533 0.52602 0.90918 0.78692 0.90626 -0.01067 0.22954 0.14792 1.17442 0.81412 0.75557 0.52610 0.92056 0.78071 0.90089 0.07296 0.20083 0.09287 1.17442 0.81414 0.75494 0.54721 0.93680 0.78312 0.88346 0.13258 0.20728 0.01438 0.51655 0.26581 0.51255 0.25923 0.51241 0.26319 0.50534 0.23478 0.51043 0.27195 0.51020 0.25201 0.50821 0.26936 0.51572 0.26393 0.51217 0.24928 0.50993 0.26918 0.51369 0.24470 0.51151 0.21682 0.51513 0.23930 0.51489 0.24897 0.51171 0.22190 0.51016 0.24254 0.50727 0.25849 0.51152 0.24834 0.51214 0.26693 0.51648 0.25521 0.51505 0.23940 0.51611 0.25810 0.51479 0.24572 0.51419 0.23413 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 F F F O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.161783 -0.174694 -0.174183 -0.252669 -0.252096 -0.334469 -0.039150 -0.582331 0.532819 -0.750040 -0.370039 -0.321714 -0.487980 -0.425431 0.303698 -0.204472 -0.387924 -0.507747 -0.570264 0.282055 0.250611 0.486557 -0.389476 -0.425445 -0.239044 -0.239043 -0.248333 0.217639 0.228214 0.224400 0.259879 0.217620 0.237790 0.222435 0.220347 0.238552 0.220890 0.241609 0.271668 0.245575 0.236148 0.266390 0.247304 0.234239 0.240136 0.220926 0.228316 0.245553 0.225786 0.239493 0.251681 0.00000 -2.48350869e-01 -1.33742347e+00 -5.24223922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6312 -3.3994 -1.3324 3.7054 -143.9172 -160.0020 -161.9833 17.0046 -4.2987 -4.4948 11.3836 -4.7011 -6.6825 17.0046 -4.2987 -4.4948 -86.1954 -39.4432 -11.9337 -11.8737 -1.1676 -50.9255 -18.4931 16.6821 -14.0329 -3.2087 -9649.9183 -4789.4023 -793.2522 312.1496 -80.6219 -97.3546 -109.5488 21.5635 -36.8042 -2571.7222 -2048.6646 -901.5090 29.3877 19.2137 9.4162 0 -1317.7727495 4.377E-9 1.521E-5 8.4634621,-3.4951889,-4.9682732,12.6424846,-3.195964,-3.3418023 C01 [X(C21H24F3N1O2)] -0.2483509 -1.3374235 -0.5242239 @ 0.000003892 -0.000003071 -0.000005643 -0.000013127 0.000000816 -0.000017210 0.000012004 0.000013493 -0.000018532 0.000003313 -0.000055399 0.000031849 -0.000012410 0.000007714 -0.000020294 -0.000013594 0.000045069 0.000019409 0.000037542 -0.000021565 0.000018556 0.000006719 -0.000001200 -0.000022997 0.000012821 0.000011835 0.000008852 -0.000001420 -0.000005415 -0.000020199 -0.000048461 -0.000025974 0.000006254 0.000051477 0.000079515 -0.000015496 0.000010335 -0.000020118 -0.000019632 -0.000012622 0.000002953 0.000003923 -0.000013361 0.000016254 0.000006655 0.000007457 -0.000016657 -0.000008999 0.000009810 0.000006194 -0.000001300 -0.000019075 0.000035219 0.000025154 0.000016437 -0.000020818 0.000011819 -0.000010334 -0.000014655 0.000006729 -0.000016801 -0.000031786 0.000032792 0.000001475 0.000009732 -0.000022778 -0.000000211 -0.000009278 0.000003924 -0.000006507 0.000001901 0.000022013 0.000000169 -0.000000848 0.000002868 -0.000004704 0.000002289 -0.000002953 -0.000003418 -0.000005502 0.000001812 -0.000000121 -0.000002131 -0.000005273 -0.000000637 -0.000002884 0.000006320 0.000002354 0.000004726 -0.000004023 0.000000909 0.000005644 -0.000005058 -0.000002578 -0.000003803 0.000000724 0.000003558 -0.000003656 0.000006566 0.000002016 0.000001088 0.000007961 0.000007367 -0.000000509 -0.000002097 -0.000003316 0.000000436 -0.000009187 -0.000002129 -0.000015146 -0.000002377 0.000003957 0.000002858 0.000005920 0.000000237 -0.000000599 0.000006790 0.000001555 -0.000001212 -0.000001302 0.000003127 -0.000003339 -0.000001634 0.000001154 -0.000008805 -0.000005884 0.000004306 0.000005094 0.000001114 0.000000035 -0.000000720 -0.000015450 -0.000006714 0.000008272 -0.000004101 -0.000003274 0.000005179 0.000003046 -0.000005842 0.000004153 0.000003681 -0.000003235 0.000001759 -0.000008322 -0.000002288 0.000000845 0.000003819 0.000000537 -0.000004227 -0.000003851 0.000001616 0.000006277 -0.000003956 355.22540959999975 AuxInfo=1/0/N:10,27,25,26,16,23,24,14,17,19,18,11,12,8,13,7,22,9,15,20,21,1,2,3,6,5,4/E:(3,4)(6,7)(22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,20.3,26.1/rA:51FFFOO1NCCC3CCCC3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s4s11;s9;s9;s13;s14;s15s16;;s18;s4s5s18;s1s2s3s15;s19;s22;s22;s23;s24;s25s26;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000052782 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H24F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.22540959999975 0 1 AuxInfo=1/0/N:10,27,25,26,16,23,24,14,17,19,18,11,12,8,13,7,22,9,15,20,21,1,2,3,6,5,4/E:(3,4)(6,7)(22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,20.3,26.1/rA:51FFFOO1NCCC3CCCC3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s4s11;s9;s9;s13;s14;s15s16;;s18;s4s5s18;s1s2s3s15;s19;s22;s22;s23;s24;s25s26;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1408.inp" -scrdir="/scratch/" chk=000052782-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 000052782 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000065 0.000022 0.072424 0.021293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.286119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2475.7498126942 318 744 318 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H24F3NO2 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 0 355.22540959999975 AuxInfo=1/0/N:10,27,25,26,16,23,24,14,17,19,18,11,12,8,13,7,22,9,15,20,21,1,2,3,6,5,4/E:(3,4)(6,7)(22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,20.3,26.1/rA:51FFFOO1NCCC3CCCC3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s4s11;s9;s9;s13;s14;s15s16;;s18;s4s5s18;s1s2s3s15;s19;s22;s22;s23;s24;s25s26;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2415845 0.1114109 0.0826356 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= 22155 NPrTT= 113214 LenC2= 18318 LenP2D= 55431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.46D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1317.27421862963 -1317.43720836386 -0.162989734231 -1317.57612021079 -0.138911846930 -1316.42014702695 1.155973183835 -1317.65803603724 -1.237889010283 -1317.76216192207 -0.104125884830 -1317.77131139052 -0.009149468458 -1317.77249000143 -0.001178610902 -1317.77255763817 -0.000067636742 -1317.77257731585 -0.000019677677 -1317.77277631254 -0.000198996696 -1317.77278511329 -0.000008800754 -1317.77278195413 0.000003159169 -1317.77278547330 -0.000003519169 -1317.77278559806 -0.000000124766 -1317.77278560015 -0.000000002084 -1317.77278560031 -0.000000000166 -1317.77278560032 -0.000000000009 -1317.77278560 18 1.311356640114e+03 -8.035036958139e+03 2.930157719731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 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= 939523264 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= 700000000 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= 2.18D-14 1.00D-09 XBig12= 4.46D+02 8.39D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.21D+02 3.63D+00. 153 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 4.17D-01 5.73D-02. 153 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 2.38D-04 2.40D-03. 96 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 3.11D-08 1.17D-05. 9 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 3.22D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.42D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 720 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.865 -3.310 228.222 -0.506 5.903 176.052 494.106 -10.822 383.337 1.172 12.813 365.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9350.200S 2017-05-18T08:18:08.000+02:00 -24.30940 -24.30351 -24.30092 -18.80701 -18.76054 -13.99032 -10.15379 -10.02854 -9.95491 -9.94940 -9.94117 -9.93599 -9.93324 -9.93068 -9.92910 -9.92769 -9.92565 -9.91678 -9.91323 -9.90943 -9.90682 -9.90361 -9.90258 -9.90228 -9.90101 -9.90061 -9.89429 -1.18823 -1.11537 -1.10644 -1.00689 -0.93010 -0.83558 -0.81007 -0.77607 -0.74265 -0.72992 -0.71953 -0.70077 -0.67659 -0.67022 -0.65511 -0.64196 -0.63237 -0.59944 -0.57377 -0.56776 -0.56420 -0.54263 -0.53177 -0.52217 -0.51514 -0.51383 -0.49898 -0.49533 -0.46029 -0.45920 -0.45211 -0.44499 -0.43652 -0.43201 -0.42541 -0.41170 -0.40801 -0.40405 -0.40240 -0.40019 -0.39105 -0.39049 -0.38865 -0.37805 -0.37330 -0.36821 -0.36597 -0.36169 -0.35966 -0.35629 -0.35206 -0.35137 -0.34476 -0.34314 -0.34212 -0.33322 -0.32566 -0.32427 -0.32095 -0.31599 -0.31239 -0.30961 -0.30621 -0.29408 -0.29161 -0.28930 -0.25704 -0.25335 -0.24114 -0.22899 -0.22312 -0.21675 -0.18063 -0.07823 -0.06002 -0.04864 -0.03694 -0.03415 0.02809 0.03537 0.03813 0.03919 0.06862 0.07488 0.08546 0.08803 0.09224 0.09285 0.09830 0.10398 0.10550 0.10780 0.11550 0.11957 0.12218 0.12430 0.13028 0.13920 0.14070 0.14311 0.14766 0.14918 0.15105 0.15582 0.15983 0.16482 0.16800 0.17253 0.17609 0.17942 0.18434 0.18527 0.19710 0.19784 0.20220 0.20462 0.20784 0.21231 0.21422 0.22117 0.22927 0.23643 0.24344 0.24914 0.25269 0.25952 0.26319 0.27338 0.27729 0.27933 0.28609 0.29273 0.29482 0.29607 0.29835 0.30588 0.31487 0.31643 0.32337 0.32733 0.33259 0.33682 0.34131 0.34770 0.35023 0.35648 0.36109 0.36773 0.36861 0.37121 0.37611 0.38162 0.38368 0.38512 0.39086 0.39448 0.40230 0.40629 0.40803 0.41181 0.41730 0.42233 0.42856 0.43285 0.44234 0.44921 0.45317 0.46179 0.46734 0.47000 0.47727 0.48485 0.49062 0.49482 0.51077 0.51568 0.52009 0.53370 0.53991 0.55189 0.55589 0.56158 0.57842 0.58930 0.60446 0.61880 0.63047 0.63206 0.63594 0.65328 0.66307 0.66568 0.67473 0.68615 0.69497 0.71594 0.73168 0.74327 0.75040 0.75450 0.77312 0.79267 0.79674 0.80859 0.81940 0.83193 0.84392 0.86079 0.87715 0.88225 0.89388 0.89728 0.91186 0.91619 0.92936 0.93361 0.94032 0.94794 0.95624 0.96387 0.98982 0.99410 1.00338 1.01323 1.02422 1.02652 1.03153 1.03916 1.05015 1.05462 1.05946 1.08101 1.08650 1.09437 1.10979 1.11400 1.12676 1.13499 1.14946 1.15072 1.15738 1.16885 1.18310 1.19518 1.21354 1.22866 1.25587 1.26361 1.28677 1.29871 1.31478 1.33247 1.36450 1.38067 1.40041 1.41993 1.47267 1.51606 1.52774 1.69462 1.73276 1.77544 1.88794 2.19612 22.24790 22.30482 22.40562 22.41251 22.49213 22.52925 22.54153 22.54408 22.56449 22.56793 22.61133 22.61516 22.63115 22.64940 22.65485 22.66702 22.68635 22.68768 22.69765 22.77183 22.78630 31.51931 41.51383 41.54478 52.89781 52.94706 53.06261 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 F F F O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.161784 -0.174695 -0.174187 -0.252660 -0.252083 -0.334471 -0.039231 -0.582230 0.532680 -0.750018 -0.370032 -0.321670 -0.488009 -0.425439 0.303745 -0.204488 -0.387841 -0.507786 -0.570216 0.282027 0.250620 0.486462 -0.389428 -0.425377 -0.239076 -0.238973 -0.248355 0.217666 0.228206 0.224400 0.259883 0.217617 0.237789 0.222433 0.220343 0.238567 0.220876 0.241592 0.271667 0.245583 0.236156 0.266363 0.247316 0.234240 0.240141 0.220926 0.228290 0.245518 0.225796 0.239460 0.251689 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 F F F O O N C C C C C C C C C C C C C C C C C C C C C -0.161784 -0.174695 -0.174187 -0.252660 -0.252083 -0.074588 0.178435 -0.129624 0.532680 -0.072178 0.088877 0.140798 -0.216342 -0.179857 0.303745 0.031668 -0.121478 -0.026230 -0.109149 0.282027 0.250620 0.486462 -0.161138 -0.179859 -0.013280 0.000487 0.003333 0.00000 2.04084018e-01 1.35230600e+00 -5.04701697e-01 2.96864633e+02 -3.31000255e+00 2.28221611e+02 -5.06000474e-01 5.90282905e+00 1.76051743e+02 -4.4830 0.0002 0.0005 0.0009 3.1523 5.9391 17.1734 20.6161 24.9207 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 16.5121 20.4317 24.7808 28.2630 31.5619 34.2936 37.9205 43.2667 54.1675 75.1999 86.7552 124.7124 126.1958 131.6699 145.5504 171.3290 190.4410 232.7199 240.7303 248.9688 277.2189 298.4759 301.8235 309.6254 330.3686 344.0149 350.7211 384.7818 394.0808 404.0363 407.6313 430.4887 446.5998 483.5500 486.2756 496.0139 518.1536 555.8015 574.5144 603.0422 608.6009 617.9157 632.8739 657.3977 666.2508 698.0277 707.7742 710.9569 753.2287 767.2708 779.9523 799.1498 821.1640 845.6989 856.3259 867.0388 888.2910 896.7308 916.5504 926.5691 933.9619 944.3310 951.2633 968.7864 977.1572 979.1612 988.4494 990.2709 994.4672 1001.4574 1003.0602 1013.6585 1028.0365 1041.8819 1053.6908 1068.6615 1080.0730 1082.4286 1095.6355 1110.0943 1118.3708 1133.9440 1173.9794 1176.6980 1182.1347 1186.0378 1188.2303 1197.1440 1199.1703 1212.0081 1222.6366 1227.7065 1271.2791 1287.0870 1301.6312 1308.3157 1314.0404 1316.6081 1334.4942 1335.2260 1341.6806 1348.6153 1381.1174 1385.7424 1389.6779 1392.1190 1433.6170 1441.3518 1447.6252 1450.3626 1456.2744 1466.9023 1472.1965 1476.2970 1481.5478 1482.9995 1483.2802 1488.8280 1591.8133 1599.9935 1612.6923 1616.7971 1637.8599 2858.2776 2916.1378 2977.8561 2996.8012 3000.8540 3010.2971 3018.1647 3036.7904 3060.7912 3061.1276 3070.8126 3089.3689 3093.2778 3111.3312 3120.2747 3121.5607 3129.1115 3134.1253 3135.8896 3143.8438 3152.8361 3164.1474 3174.9401 3426.5850 5.5963 5.9268 4.5041 12.9607 5.4294 5.4014 4.7295 3.8156 5.5761 5.3034 4.5151 3.8466 5.1938 2.6423 5.2375 3.8850 3.9211 3.2580 1.5359 2.2965 2.9622 3.9779 6.4078 5.3501 5.7215 2.3558 3.4575 3.0541 3.4446 2.8245 2.8185 4.9804 3.6032 3.7565 3.8924 3.1134 8.8716 3.5808 4.5738 4.3991 11.4816 6.3542 6.0311 1.7425 2.6736 3.6509 1.9844 2.7566 2.9588 1.8690 2.0996 1.6227 1.5392 2.0178 1.2547 4.4389 1.5523 1.8687 1.5586 2.0083 1.5390 2.1935 2.0551 6.6889 1.4202 2.1297 6.0012 5.6781 1.3841 1.5051 3.9638 3.1707 2.1745 2.3394 3.3755 2.8723 1.8877 1.9184 1.7812 1.6769 1.9970 3.2822 1.2337 1.3583 1.4770 1.1429 1.1550 1.7903 1.8044 1.3901 1.6515 1.3435 1.3092 1.1762 3.6181 1.2227 1.3904 1.2850 1.3934 1.2831 1.4262 1.2964 7.2698 1.2535 6.7850 1.4205 2.9076 2.0818 1.1094 1.1764 1.1423 1.1035 1.1408 1.0666 1.1636 2.1089 2.1773 1.1004 5.9493 6.2674 6.0946 6.0951 9.1349 1.0821 1.0695 1.0361 1.0610 1.0602 1.0627 1.0657 1.0857 1.1017 1.1022 1.0996 1.0987 1.0993 1.0877 1.0872 1.1039 1.0885 1.0924 1.0909 1.0956 1.0923 1.1009 1.0977 1.0743 0.0009 0.0015 0.0016 0.0061 0.0032 0.0037 0.0040 0.0042 0.0096 0.0177 0.0200 0.0352 0.0487 0.0270 0.0654 0.0672 0.0838 0.1040 0.0524 0.0839 0.1341 0.2088 0.3439 0.3022 0.3679 0.1643 0.2506 0.2664 0.3152 0.2717 0.2759 0.5438 0.4234 0.5175 0.5423 0.4513 1.4034 0.6517 0.8895 0.9426 2.5056 1.4294 1.4233 0.4437 0.6992 1.0481 0.5857 0.8209 0.9891 0.6483 0.7525 0.6106 0.6115 0.8503 0.5421 1.9661 0.7217 0.8853 0.7714 1.0159 0.7909 1.1525 1.0957 3.6988 0.7990 1.2031 3.4546 3.2806 0.8065 0.8894 2.3497 1.9195 1.3540 1.4962 2.2081 1.9327 1.2974 1.3243 1.2597 1.2175 1.4717 2.4865 1.0018 1.1081 1.2161 0.9473 0.9608 1.5117 1.5288 1.2031 1.4545 1.1931 1.2466 1.1480 3.6116 1.2331 1.4145 1.3124 1.4621 1.3478 1.5127 1.3892 8.1703 1.4182 7.7203 1.6219 3.5208 2.5482 1.3698 1.4580 1.4273 1.3990 1.4568 1.3696 1.5049 2.7327 2.8223 1.4371 8.8818 9.4531 9.3390 9.3874 14.4381 5.2085 5.3585 5.4131 5.6142 5.6253 5.6739 5.7198 5.8990 6.0812 6.0852 6.1091 6.1785 6.1971 6.2037 6.2365 6.3374 6.2793 6.3220 6.3204 6.3802 6.3970 6.4939 6.5194 7.4320 0.3081 0.2896 0.2452 0.0817 0.1614 1.4300 0.3212 0.7422 0.2213 2.6916 1.1999 0.7508 0.3489 1.0637 1.5037 1.7994 0.9832 0.9004 0.9069 0.8040 10.2388 1.7377 0.2134 2.4107 6.3426 1.2380 4.4932 4.6418 4.5642 0.1215 17.7545 1.1895 8.4361 3.1384 11.6590 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