Gaussian 09 GINC-KIMIK2103 CBGUSER 000151167 EM64L-G09RevD.01 30-Aug-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 357.22140959999973 0 1 AuxInfo=1/0/N:26,22,20,21,12,16,17,10,25,24,11,19,13,14,15,23,9,18,8,27,1,2,3,7,6,4,5/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3/rA:50FFFOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s9;s6;s10s11;s6;s8;s13;s14;s14;s4s15;s15;s16;s17;s20s21;s5s19;s18;s23s24;s4;s1s2s3s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s7;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18812.inp" -scrdir="/scratch/" chk=000151167.chk nprocshared=8 mem=21GB #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 000151167 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 19 19 19 16 16 14 14 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 18.9984033 18.9984033 18.9984033 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 25 26 26 26 27 27 27 18 26 23 27 8 11 13 9 38 39 9 14 28 10 29 12 30 31 12 32 33 34 35 15 36 37 16 17 18 19 20 40 21 41 24 23 42 22 43 22 44 45 25 25 46 47 48 49 50 1.35 1.3525 1.3498 1.3625 1.4261 1.3612 1.4231 1.4834 1.4621 1.4616 1.4638 1.0192 1.0192 1.56 1.5279 1.1014 1.5297 1.0996 1.5303 1.0976 1.0975 1.5298 1.0975 1.0919 1.0968 1.0978 1.5056 1.0993 1.0979 1.3885 1.3885 1.3886 1.3888 1.3949 1.0859 1.3949 1.0863 1.3948 1.3949 1.0871 1.3949 1.0861 1.3949 1.0861 1.086 1.3948 1.3948 1.0846 1.0861 1.0953 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 18 23 8 8 11 9 9 38 6 6 6 9 9 14 7 7 7 8 8 10 9 9 9 12 12 30 6 6 6 12 12 32 10 10 10 11 11 34 6 6 6 15 15 36 8 8 16 13 13 18 14 14 20 14 14 21 4 4 15 15 15 23 16 16 22 17 17 22 20 20 21 5 5 19 18 18 25 23 23 24 4 4 4 48 48 49 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 11 13 13 38 39 39 9 14 28 14 28 28 8 10 29 10 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 15 36 37 36 37 37 16 17 17 18 19 19 20 40 40 21 41 41 15 24 24 23 42 42 22 43 43 22 44 44 21 45 45 19 25 25 25 46 46 24 47 47 48 49 50 49 50 50 2 3 5 3 5 5 117.0212 118.2557 113.9759 112.0757 111.4205 109.5632 109.7437 106.3977 113.1491 110.1931 107.9199 113.5847 104.7964 106.6922 113.1522 110.2876 106.238 112.7423 107.1566 106.794 111.7889 110.4155 110.2446 108.9237 109.3623 105.9253 110.4954 111.5371 112.7143 110.5947 103.694 107.5078 113.51 109.447 108.8104 109.0878 109.6717 106.0443 111.8724 110.7823 110.572 109.4687 108.8544 105.0512 119.539 119.5466 120.9144 120.2917 118.8276 120.8807 119.5443 122.1161 118.3347 119.5423 121.2229 119.2346 121.2029 119.2374 119.5597 119.5561 121.083 119.353 119.9962 120.0174 119.9863 119.9998 120.006 119.9942 120.003 120.0019 119.9951 119.999 120.0016 119.9994 120.0038 124.0999 115.8942 120.0003 122.2825 117.6742 111.6519 111.6539 107.0534 112.4458 106.8066 106.8344 107.929 109.8832 111.0885 107.9286 108.7883 111.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 26 26 18 18 18 27 27 23 23 23 11 11 11 13 13 13 8 8 8 13 13 13 8 8 8 11 11 11 38 38 38 39 39 39 6 6 6 14 14 14 28 28 28 6 6 9 9 28 28 7 7 7 8 8 8 29 29 29 9 9 9 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 36 36 37 37 8 8 17 17 8 8 16 16 13 13 19 19 13 13 18 18 14 14 40 40 14 14 41 41 4 4 15 15 15 15 42 42 16 16 43 43 17 17 44 44 5 5 19 19 18 18 46 46 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 18 18 26 26 26 23 23 27 27 27 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 15 24 48 49 50 19 25 1 2 3 9 14 28 9 14 28 12 32 33 12 32 33 15 36 37 15 36 37 8 10 29 8 10 29 7 10 29 7 10 29 7 10 29 16 17 16 17 16 17 12 30 31 12 30 31 12 30 31 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 18 19 18 19 18 19 20 40 20 40 21 41 21 41 4 24 4 24 23 42 23 42 22 43 22 43 22 44 22 44 25 46 25 46 5 25 5 25 21 45 21 45 20 45 20 45 24 47 24 47 23 47 23 47 179.9966 -0.0099 63.2905 -63.5502 179.8529 150.0308 -29.9951 -30.0017 -148.6675 92.6552 -12.491 -140.8719 102.9873 -140.2023 91.4168 -24.724 59.6137 -63.8379 175.1102 -172.339 64.2094 -56.8425 -170.9372 66.6179 -49.4292 60.0021 -62.4429 -178.4899 -59.2729 173.4025 58.0299 -175.7509 56.9245 -58.4481 -168.154 -42.129 75.0833 -41.5498 84.4752 -158.3125 74.5207 -159.4543 -42.2421 38.1304 -141.8558 -90.0119 90.0019 155.0377 -24.9485 176.306 54.876 -61.8243 48.7547 -72.6753 170.6244 -68.6718 169.8982 53.1979 -2.8442 119.2824 -125.2558 119.4438 -118.4296 -2.9678 -125.2199 -3.0933 112.3685 -51.2722 -173.598 70.6615 72.7233 -49.6025 -165.343 -172.2944 65.3798 -50.3607 89.9685 -89.9984 -146.8401 33.193 -32.5244 147.5087 179.998 0.8197 -0.016 -179.1942 179.9939 0.191 0.0079 -179.795 0.022 -179.9715 179.9882 -0.0053 179.974 -1.0555 0.0073 178.9778 0.0184 -179.8356 179.2277 -0.6263 -0.0023 -179.9687 179.8046 -0.1618 -179.9905 0.5595 0.0032 -179.4468 179.967 -0.0071 0.9785 -178.9956 -0.0129 -179.9801 179.8411 -0.1262 0.0048 179.9721 179.9712 -0.0615 -179.9691 -2.4109 0.0051 177.5633 -0.0031 -177.6721 179.4906 1.8216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 18035 LenP2D= 55609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.66D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00101 0.00299 0.00396 0.00507 0.00718 0.00887 0.01028 0.01103 0.01148 0.01450 0.01603 0.01731 0.01973 0.02027 0.02138 0.02152 0.02155 0.02158 0.02161 0.02168 0.02178 0.02180 0.02188 0.02198 0.02228 0.02243 0.02297 0.02361 0.02575 0.02663 0.02859 0.03220 0.04050 0.04751 0.04975 0.05192 0.05386 0.05649 0.05702 0.05988 0.06095 0.06525 0.06589 0.06776 0.07874 0.08101 0.08367 0.09208 0.09990 0.10211 0.10388 0.10772 0.11737 0.12900 0.13428 0.14247 0.15151 0.15208 0.15686 0.15750 0.15882 0.15958 0.15997 0.16006 0.16019 0.16025 0.16057 0.16097 0.16149 0.16353 0.17696 0.18202 0.19507 0.20505 0.21619 0.21881 0.21965 0.22070 0.22322 0.22887 0.23323 0.23719 0.24045 0.24955 0.25231 0.25394 0.25947 0.26284 0.26339 0.27724 0.28009 0.28980 0.29838 0.31017 0.31571 0.32185 0.33271 0.33446 0.33648 0.33867 0.33930 0.33956 0.34050 0.34069 0.34142 0.34210 0.34276 0.34412 0.34503 0.34690 0.35135 0.35150 0.35261 0.35275 0.35291 0.35307 0.35367 0.35598 0.35734 0.36823 0.37159 0.39103 0.40764 0.42003 0.42502 0.42931 0.43136 0.44190 0.44895 0.46082 0.46148 0.46553 0.46681 0.47033 0.47183 0.47770 0.48069 0.48649 0.50582 0.52165 0.54392 0.55039 0.57440 RFO step: Lambda=-7.75562330D-09. 1 2 3 0.00116190 0.00000139 0.00000000 0.00000101 0.00000001 0.00000001 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 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.69198 2.63628 2.69138 2.63706 2.76859 2.75202 2.59284 2.83124 2.79630 2.81378 2.78672 1.93911 1.93758 2.97618 2.90023 2.11182 2.92998 2.09498 2.94342 2.09115 2.09193 2.92713 2.11879 2.08533 2.09226 2.08819 2.87360 2.11664 2.08678 2.67921 2.68147 2.70279 2.66518 2.66948 2.06874 2.67191 2.07145 2.67955 2.65884 2.06891 2.67393 2.07323 2.67321 2.07149 2.07169 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2.09641 2.09145 2.09533 2.08444 2.10080 2.09793 2.06831 2.07699 2.13537 2.09650 2.10948 2.07718 2.06518 2.10282 2.11515 1.94227 1.94188 1.82537 1.91605 1.91730 1.91922 1.87871 1.84011 1.98556 1.87784 1.89098 1.98523 3.10992 -0.01144 1.07145 -1.07135 3.14060 1.62387 -1.59221 -1.03690 -3.12539 1.07060 -0.39670 -2.57559 1.62700 -2.68434 1.41994 -0.66065 1.14491 -1.01130 -3.05206 -2.88050 1.24648 -0.79428 -2.85814 1.28073 -0.76143 1.13623 -1.00808 -3.05024 1.09968 -1.09526 3.10367 -2.92455 1.16369 -0.92056 -2.94898 -0.69739 1.33805 -0.78398 1.46761 -2.78014 1.25183 -2.77977 -0.74433 0.59605 -2.58021 -1.56123 1.54570 2.70975 -0.46651 -2.99396 1.16433 -0.86353 1.09776 -1.02714 -3.05499 -0.92633 -3.05123 1.20411 -0.37212 1.73639 -2.48452 1.73015 -2.44453 -0.38226 -2.48676 -0.37825 1.68402 -0.69275 -2.82284 1.42670 1.47747 -0.65261 -2.68626 -2.76974 1.38336 -0.65029 1.46565 -1.69405 -2.65255 0.47093 -0.60956 2.51392 3.09018 -0.09545 -0.01726 3.08030 -3.09675 0.03149 0.01100 3.13923 0.02006 -3.14120 -3.10394 0.01799 3.12814 -0.01655 -0.03104 3.10747 0.01008 -3.12895 -3.08612 0.05804 0.00251 -3.13908 -3.12560 0.01599 3.12056 -0.01381 0.00033 -3.13404 3.09136 0.02689 -0.04715 -3.11163 0.00367 3.13971 -3.14049 -0.00445 -0.00990 3.13724 3.13169 -0.00436 -3.07203 0.06094 -0.00792 3.12505 -0.00560 -3.13850 3.12890 -0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.009814 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.730709e-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 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 25 26 26 26 27 27 27 18 26 23 27 8 11 13 9 38 39 9 14 28 10 29 12 30 31 12 32 33 34 35 15 36 37 16 17 18 19 20 40 21 41 24 23 42 22 43 22 44 45 25 25 46 47 48 49 50 1.4245 1.3951 1.4242 1.3955 1.4651 1.4563 1.3721 1.4982 1.4797 1.489 1.4747 1.0261 1.0253 1.5749 1.5347 1.1175 1.5505 1.1086 1.5576 1.1066 1.107 1.549 1.1212 1.1035 1.1072 1.105 1.5206 1.1201 1.1043 1.4178 1.419 1.4303 1.4104 1.4126 1.0947 1.4139 1.0962 1.418 1.407 1.0948 1.415 1.0971 1.4146 1.0962 1.0963 1.4013 1.4121 1.0932 1.0935 1.1073 1.1073 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 18 23 8 8 11 9 9 38 6 6 6 9 9 14 7 7 7 8 8 10 9 9 9 12 12 30 6 6 6 12 12 32 10 10 10 11 11 34 6 6 6 15 15 36 8 8 16 13 13 18 14 14 20 14 14 21 4 4 15 15 15 23 16 16 22 17 17 22 20 20 21 5 5 19 18 18 25 23 23 24 4 4 4 48 48 49 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 11 13 13 38 39 39 9 14 28 14 28 28 8 10 29 10 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 15 36 37 36 37 37 16 17 17 18 19 19 20 40 40 21 41 41 15 24 24 23 42 42 22 43 43 22 44 44 21 45 45 19 25 25 25 46 46 24 47 47 48 49 50 49 50 50 2 3 5 3 5 5 118.5217 118.0212 114.4416 110.8354 114.3175 113.7458 113.2569 112.0362 110.0884 110.8826 110.6825 112.2634 105.2575 107.4984 109.8159 116.0167 105.9496 110.2065 106.6517 107.6909 110.3783 108.6676 109.2611 110.8433 110.7886 106.8069 110.4305 111.8944 108.3225 110.5019 109.1946 106.3595 111.2497 110.6891 109.875 108.573 109.1861 107.1628 113.6464 110.9058 106.7743 108.7343 108.9386 107.6476 121.0791 120.1922 118.6996 121.0252 120.9469 118.0201 120.6383 118.1146 121.1979 120.777 119.155 120.0636 115.2731 123.6541 121.0625 120.1009 120.1183 119.7805 120.3324 119.8141 119.8533 120.115 119.8317 120.0533 119.43 120.3669 120.2023 118.5171 118.9907 122.3475 120.1192 120.865 119.0145 118.3276 120.4801 121.1903 111.2846 111.2614 104.5867 109.7808 109.854 109.9623 107.6389 105.4316 113.7639 107.5947 108.3466 113.744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 26 26 18 18 18 27 27 23 23 23 11 11 11 13 13 13 8 8 8 13 13 13 8 8 8 11 11 11 38 38 38 39 39 39 6 6 6 14 14 14 28 28 28 6 6 9 9 28 28 7 7 7 8 8 8 29 29 29 9 9 9 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 36 36 37 37 8 8 17 17 8 8 16 16 13 13 19 19 13 13 18 18 14 14 40 40 14 14 41 41 4 4 15 15 15 15 42 42 16 16 43 43 17 17 44 44 5 5 19 19 18 18 46 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 18 18 26 26 26 23 23 27 27 27 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 15 24 48 49 50 19 25 1 2 3 9 14 28 9 14 28 12 32 33 12 32 33 15 36 37 15 36 37 8 10 29 8 10 29 7 10 29 7 10 29 7 10 29 16 17 16 17 16 17 12 30 31 12 30 31 12 30 31 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 18 19 18 19 18 19 20 40 20 40 21 41 21 41 4 24 4 24 23 42 23 42 22 43 22 43 22 44 22 44 25 46 25 46 5 25 5 25 21 45 21 45 20 45 20 45 24 47 24 47 23 47 23 178.1766 -0.6651 61.3974 -61.3753 179.9526 92.8905 -91.3775 -59.4177 -179.0764 61.3332 -22.7582 -147.5988 93.1909 -153.8256 81.3338 -37.8765 65.6099 -57.9291 -174.8561 -165.0356 71.4254 -45.5016 -163.7739 73.3668 -43.6395 65.0942 -57.7651 -174.7714 63.0225 -62.7396 177.8422 -167.5417 66.6962 -52.722 -168.9462 -39.9372 76.6826 -44.9017 84.1073 -159.2729 71.7418 -159.2492 -42.6294 34.1514 -147.8362 -89.4503 88.5622 155.2585 -26.729 -171.5287 66.7259 -49.4646 62.9074 -58.838 -175.0284 -53.0625 -174.8079 69.0017 -21.3494 99.4586 -142.3818 99.1004 -140.0915 -21.932 -142.509 -21.701 96.4586 -39.6714 -161.7149 81.7639 84.6702 -37.3733 -153.8945 -158.6769 79.2796 -37.2416 83.9826 -97.0584 -151.9734 26.9856 -34.9203 144.0386 177.0527 -5.4703 -0.9888 176.4882 -177.4293 1.8052 0.6301 179.8646 1.1477 -179.9779 -177.8409 1.0335 179.2274 -0.9494 -1.7832 178.0401 0.577 -179.2754 -176.8214 3.3261 0.1441 -179.8559 -179.0834 0.9165 178.7983 -0.7899 0.0211 -179.5671 177.1235 1.5428 -2.7004 -178.2811 0.2109 179.8924 -179.9367 -0.2552 -0.5677 179.7503 179.4324 -0.2497 -176.0114 3.4919 -0.4508 179.0526 -0.3261 -179.8257 179.2697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.22140959999973 AuxInfo=1/0/N:26,22,20,21,12,16,17,10,25,24,11,19,13,14,15,23,9,18,8,27,1,2,3,7,6,4,5/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3/rA:50FFFOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s9;s6;s10s11;s6;s8;s13;s14;s14;s4s15;s15;s16;s17;s20s21;s5s19;s18;s23s24;s4;s1s2s3s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s7;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.185355 0.000000 2.209984 2.185185 0.000000 5.911348 7.469676 6.788537 0.000000 2.286994 2.257025 2.287102 5.513296 0.000000 6.348560 7.264780 7.570141 3.462864 5.527629 0.000000 9.878861 10.533168 11.208721 6.818354 9.044747 3.828301 0.000000 7.823223 8.654300 9.010845 4.398839 6.918403 1.483362 2.524232 0.000000 8.434396 9.072125 9.764119 5.813547 7.601732 2.540346 1.463753 1.559995 0.000000 7.943919 8.670847 9.538205 6.057269 7.485997 2.911032 2.456719 2.572701 1.529743 0.000000 5.739050 6.409504 7.104700 4.471273 4.987905 1.462097 4.169076 2.469960 2.709357 2.559266 0.000000 6.444236 7.192259 8.097666 5.394657 6.110371 2.458490 3.819126 2.947553 2.533762 1.530334 1.529766 0.000000 6.044672 6.893631 6.883244 2.857103 4.879078 1.461646 4.915602 2.442639 3.725415 4.327441 2.415595 3.765382 0.000000 8.580331 9.686723 9.828194 4.213311 7.893288 2.469751 2.914880 1.527939 2.583707 3.347150 3.687681 3.901831 3.246738 0.000000 4.686382 5.713899 5.483660 2.396883 3.649397 2.458237 6.238116 3.780442 4.943444 5.202369 2.904993 4.248549 1.505605 4.450476 0.000000 8.253089 9.612137 9.686067 3.861872 7.933819 2.859157 3.818430 2.520819 3.398639 3.583244 3.955882 3.918551 3.739148 1.388520 4.569114 0.000000 9.808400 10.871332 10.913728 5.010344 8.974824 3.669644 3.204126 2.520894 3.398633 4.429973 4.920989 5.186439 4.140986 1.388495 5.442867 2.415969 0.000000 4.689321 6.134278 5.512738 1.362488 4.150899 3.292625 7.027825 4.541650 5.824626 5.974082 3.931569 5.038436 2.510834 4.796277 1.388633 4.588639 5.747089 0.000000 3.812070 4.463174 4.454319 3.665809 2.386867 3.273764 6.911452 4.632345 5.518215 5.649409 3.108961 4.485021 2.492438 5.569474 1.388844 5.742684 6.600982 2.415968 0.000000 9.243238 10.754827 10.670690 4.409346 9.061707 4.209698 4.744197 3.804345 4.627141 4.797055 5.336776 5.225767 4.913749 2.404964 5.647885 1.394903 2.789780 5.404919 6.906035 0.000000 10.654912 11.893584 11.796226 5.443385 9.985728 4.797136 4.265430 3.804356 4.627154 5.458681 6.086701 6.233207 5.225937 2.404901 6.375365 2.789715 1.394883 6.417561 7.634557 2.415994 0.000000 10.399166 11.840459 11.684470 5.176805 10.024833 5.013951 4.930949 4.304864 5.132267 5.611646 6.259391 6.249586 5.550530 2.776925 6.463859 2.415954 2.415980 6.267097 7.768257 1.394854 1.394853 0.000000 2.632026 3.459069 3.111949 4.152102 1.361203 4.504627 8.208377 5.927377 6.794308 6.750277 4.241511 5.442185 3.777424 6.754103 2.405349 6.738645 7.820920 2.789696 1.394859 7.808156 8.759172 8.753424 0.000000 3.792765 5.447379 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AuxInfo=1/0/N:26,22,20,21,12,16,17,10,25,24,11,19,13,14,15,23,9,18,8,27,1,2,3,7,6,4,5/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3/rA:50FFFOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s9;s6;s10s11;s6;s8;s13;s14;s14;s4s15;s15;s16;s17;s20s21;s5s19;s18;s23s24;s4;s1s2s3s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s7;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275931 0.000000 2.266582 2.275032 0.000000 6.462198 7.749114 6.535101 0.000000 2.342462 2.243604 2.341929 5.635395 0.000000 5.532480 7.447675 6.692616 3.357487 5.787659 0.000000 8.789530 10.877559 10.226972 6.455924 9.458479 3.800206 0.000000 6.918015 8.845719 8.182351 4.190111 7.198642 1.498226 2.495935 0.000000 7.320399 9.423642 8.767991 5.531246 8.048761 2.519122 1.474669 1.574927 0.000000 6.917482 9.127403 8.201830 5.565716 7.899843 2.801495 2.566021 2.563448 1.550480 0.000000 4.628985 6.741007 6.085376 4.462809 5.449258 1.479740 4.183566 2.503785 2.712522 2.564030 0.000000 5.410223 7.647744 6.737785 5.249268 6.570635 2.487796 3.901520 3.050194 2.551857 1.557590 1.548970 0.000000 5.319799 6.904759 6.351269 2.810211 5.010898 1.488990 4.937679 2.459416 3.797049 4.285464 2.494261 3.832681 0.000000 8.004565 9.853521 8.970675 3.842411 8.030108 2.497868 2.864699 1.534737 2.582115 3.310080 3.767679 4.079067 3.165676 0.000000 4.427929 5.800733 5.059304 2.386880 3.760153 2.519080 6.272413 3.817467 5.028645 5.155568 3.084032 4.354548 1.520642 4.359655 0.000000 8.031673 9.862219 8.677855 3.259099 8.006554 2.909364 3.821953 2.571382 3.429775 3.552412 4.120252 4.197642 3.600974 1.417776 4.379338 0.000000 9.246934 11.020506 10.252176 4.777650 9.140273 3.756611 3.113158 2.561111 3.410729 4.419261 5.018459 5.363386 4.155763 1.418973 5.437454 2.440443 0.000000 5.184684 6.362545 5.222497 1.395473 4.243164 3.341162 6.941559 4.536615 5.798382 5.752692 4.086784 5.066788 2.569035 4.640930 1.430255 4.254472 5.699189 0.000000 3.228701 4.444730 4.019636 3.675732 2.461086 3.436909 7.158350 4.802115 5.811730 5.863809 3.446027 4.775249 2.550918 5.599446 1.410352 5.697643 6.683109 2.435153 0.000000 9.277998 11.023625 9.725033 3.830824 9.091508 4.296705 4.724486 3.870465 4.651243 4.757592 5.526031 5.520328 4.808366 2.459047 5.467186 1.412628 2.819322 5.067006 6.840779 0.000000 10.348693 12.070667 11.152855 5.183173 10.103234 4.911914 4.177786 3.866291 4.641990 5.441191 6.227195 6.455742 5.236164 2.462902 6.345552 2.823491 1.413916 6.327690 7.680114 2.443421 0.000000 10.369126 12.079105 10.920269 4.780643 10.088544 5.135326 4.878448 4.383675 5.157066 5.585159 6.444490 6.525753 5.516511 2.849764 6.365985 2.452872 2.450985 6.059798 7.756856 1.414980 1.414600 0.000000 2.926670 3.610690 2.942725 4.181903 1.456306 4.657210 8.430897 6.082057 7.060713 6.924904 4.581722 5.723995 3.841295 6.757024 2.441135 6.644102 7.876246 2.788537 1.406996 7.677401 8.764491 8.683059 0.000000 5.003840 5.802484 4.448600 2.480135 3.746886 4.612085 8.270028 5.898055 7.072063 6.856311 5.101852 5.992804 3.875019 6.014272 2.479729 5.490475 7.085245 1.417956 2.824689 6.183638 7.633670 7.237642 2.415651 0.000000 3.977934 4.453323 3.226185 3.753300 2.462233 5.165168 8.948487 6.571338 7.636531 7.389310 5.317393 6.290329 4.385143 6.961871 2.864503 6.588102 8.078336 2.452335 2.460306 7.426362 8.774186 8.487928 1.401295 1.412055 0.000000 7.492342 8.613757 7.179674 1.465073 6.519409 4.710830 7.501382 5.426624 6.701167 6.606036 5.785726 6.377122 4.272657 4.788743 3.738784 3.898514 5.578933 2.458905 4.892160 3.985708 5.638573 4.921889 5.092900 2.882852 4.294365 0.000000 1.424534 1.395059 1.424216 6.446312 1.372071 6.225440 9.747664 7.668249 8.288822 7.938649 5.587332 6.479730 5.739271 8.602051 4.569965 8.531267 9.809973 5.074237 3.291504 9.674159 10.818547 10.764009 2.425049 4.557582 3.281704 7.315924 0.000000 7.190863 8.996329 8.593781 4.693809 7.345553 2.162460 2.785979 1.117524 2.157680 3.463438 3.056240 3.868766 2.569334 2.153061 4.077726 3.425619 2.642741 4.964638 4.952490 4.592173 4.043022 4.844531 6.316477 6.344776 6.933615 5.990135 7.914575 0.000000 7.013709 9.098368 8.687461 6.139206 7.886923 2.866024 2.074165 2.170267 1.108616 2.162798 2.655348 2.701414 3.980466 3.476818 5.214588 4.429552 4.197754 6.199389 5.767539 5.694588 5.520199 6.159422 7.059233 7.434597 7.818858 7.418402 8.071884 2.321003 0.000000 7.383109 9.548494 8.403401 5.152907 8.185055 3.008997 2.875345 2.770541 2.174136 1.106588 3.152732 2.208437 4.449862 2.987477 5.221951 2.839104 4.133035 5.548196 6.109249 3.898813 4.927800 4.833549 7.082029 6.633191 7.339684 6.008186 8.281633 3.821777 3.073222 0.000000 7.557938 9.811781 8.916468 6.652533 8.756245 3.875108 2.759445 3.521916 2.182160 1.107002 3.440313 2.208051 5.348286 4.221512 6.213614 4.473827 5.171584 6.828709 6.831865 5.553998 6.136408 6.303354 7.866443 7.887693 8.366816 7.647014 8.676065 4.302555 2.547651 1.777189 0.000000 4.746076 6.799653 6.509331 5.299850 5.673246 2.164280 4.195042 2.788353 2.802477 3.034476 1.121215 2.207480 2.886038 4.262658 3.653151 4.901504 5.328381 4.861052 3.780592 6.311632 6.650874 7.074387 5.005451 5.879515 5.947452 6.691930 5.801845 2.969265 2.300038 3.857569 3.721797 0.000000 3.594855 5.705305 4.982109 4.316869 4.444056 2.105709 5.274843 3.433595 3.805906 3.484856 1.103507 2.177383 2.626521 4.558077 2.633051 4.708323 5.850664 3.629444 2.668583 6.066854 6.992608 7.090301 3.638653 4.411890 4.423440 5.602478 4.514170 3.938879 3.733271 3.943009 4.321450 1.780965 0.000000 5.328386 7.598907 6.855145 6.265121 6.826131 3.411073 4.401477 3.906647 3.142216 2.206912 2.172010 1.107174 4.649409 5.063631 5.120012 5.277231 6.274345 5.945875 5.291084 6.591111 7.418143 7.558257 6.186682 6.774871 6.887772 7.413630 6.552711 4.568322 2.956891 3.045146 2.373872 2.390905 2.628362 0.000000 5.282674 7.489933 6.280615 4.995541 6.416560 2.914752 4.690269 3.703757 3.420790 2.194871 2.178397 1.105025 4.157520 4.450640 4.355116 4.208797 5.819914 4.800065 4.790971 5.427477 6.758346 6.596618 5.520941 5.555618 5.889453 5.956624 6.252249 4.640536 3.752778 2.360196 2.793568 3.077782 2.370418 1.780159 0.000000 5.264248 6.749638 6.571734 3.829265 4.981611 2.159143 5.140193 2.842664 4.033219 4.744341 2.765513 4.251316 1.120076 3.812833 2.158938 4.520808 4.601880 3.431360 2.662889 5.735275 5.798339 6.291628 4.050488 4.605700 4.863235 5.281709 5.736364 2.538758 3.926866 5.120163 5.721200 2.707201 2.921810 4.876891 4.770510 0.000000 6.342099 7.808301 7.196469 2.462178 5.792463 2.094182 4.960157 2.532603 4.073981 4.723143 3.408488 4.575603 1.104279 2.722771 2.149832 3.179792 3.481028 2.708947 3.373679 4.189080 4.420311 4.726160 4.541315 4.095070 4.856357 3.826256 6.640937 2.547100 4.431739 4.708759 5.800828 3.813471 3.661421 5.485219 4.866436 1.795536 0.000000 9.303972 11.382467 10.566473 6.281404 9.854994 4.079748 1.026135 2.771261 2.108620 2.866920 4.679041 4.314002 5.201976 2.569468 6.480891 3.319273 2.681495 6.951586 7.507982 3.988894 3.483228 4.063159 8.726062 8.277139 9.093006 7.168835 10.187057 3.226817 2.970946 2.772129 3.108833 4.891248 5.721517 4.957355 4.915524 5.576218 5.061575 0.000000 9.240757 11.379180 10.777953 7.405440 10.105902 4.601874 1.025324 3.410733 2.102377 2.888246 4.726513 4.237869 5.798198 3.878710 7.103843 4.751468 4.082794 7.827690 7.890044 5.611907 5.064457 5.752128 9.155709 9.123422 9.733797 8.452839 10.293872 3.645820 2.361738 3.338146 2.677051 4.620899 5.820442 4.511387 5.068349 5.924774 5.913130 1.701098 0.000000 7.198628 9.059685 7.749586 2.881927 7.281356 2.550216 4.232751 2.750252 3.506101 3.232808 3.558492 3.550675 3.363079 2.161324 3.857572 1.094732 3.423319 3.673323 5.096214 2.189991 3.917111 3.451275 5.933574 4.803711 5.842371 3.573219 7.702564 3.747839 4.436721 2.496421 4.206693 4.503833 3.984702 4.652751 3.348905 4.381621 3.224341 3.879312 5.086725 0.000000 9.464879 11.214355 10.654823 5.507682 9.393656 4.087537 3.002465 2.749952 3.462441 4.748750 5.231833 5.686824 4.394755 2.174990 5.811315 3.432344 1.096163 6.282449 6.940410 3.915446 2.180274 3.444231 8.220973 7.694596 8.575942 6.434290 10.079356 2.405815 4.013122 4.695267 5.418022 5.311068 6.124280 6.481167 6.310863 4.576396 3.786191 2.834614 3.888232 4.323462 0.000000 3.003247 4.296017 4.351860 4.559522 2.666970 3.561050 7.026944 4.809068 5.672929 5.849366 3.305204 4.728048 2.764927 5.842542 2.176541 6.165883 6.869981 3.436054 1.094822 7.403276 7.998519 8.240845 2.169897 3.919056 3.441826 5.866274 3.339860 4.797002 5.422755 6.283323 6.740966 3.310286 2.609365 5.069398 4.951146 2.453820 3.706818 7.515211 7.678286 5.632325 6.968808 0.000000 9.515413 11.215573 9.732553 3.974824 9.304420 4.941992 5.612309 4.746659 5.457489 5.300028 6.072273 5.948149 5.447695 3.449932 5.856275 2.177210 3.916417 5.226221 7.203990 1.097106 3.438501 2.179749 7.874618 6.153746 7.449515 3.776284 9.839051 5.554689 6.514806 4.326933 6.056444 6.967078 6.485409 7.018452 5.655169 6.460013 4.894260 4.855288 6.443287 2.525803 5.012528 7.876310 0.000000 11.305867 12.987000 12.150701 6.117460 10.999501 5.870200 4.780375 4.737782 5.442892 6.363778 7.175708 7.435969 6.103617 3.452538 7.257590 3.919642 2.177798 7.265679 8.572063 3.439034 1.096186 2.180798 9.679601 8.568520 9.707283 6.519339 11.764500 4.730806 6.240837 5.906966 6.986629 7.504302 7.969482 8.357953 7.798612 6.553390 5.237389 4.107760 5.580493 5.013052 2.508400 8.845501 4.347395 0.000000 11.339079 13.001429 11.769447 5.505503 10.976383 6.200529 5.840353 5.479841 6.211154 6.579745 7.508294 7.542268 6.528588 3.946052 7.290276 3.447337 3.445224 6.848966 8.694862 2.184588 2.182483 1.096290 9.549199 7.935452 9.244937 5.391513 11.675654 5.919701 7.224957 5.764687 7.243541 8.163108 8.120994 8.576468 7.546855 7.318475 5.693656 4.963065 6.658415 4.361564 4.351096 9.233112 2.515323 2.515073 0.000000 5.916152 6.579706 5.048099 2.761183 4.622663 5.413622 8.916152 6.612158 7.793628 7.507792 5.991458 6.740360 4.757292 6.514453 3.472950 5.802021 7.532628 2.189980 3.917748 6.272845 7.899546 7.334108 3.404561 1.093161 2.164785 2.566335 5.374493 7.121391 8.259709 7.145834 8.528582 6.840879 5.349170 7.568698 6.194978 5.566182 4.813614 8.814017 9.790373 5.135363 8.238051 5.011946 6.072339 8.820260 7.906259 0.000000 4.309347 4.324774 2.974705 4.660594 2.683172 6.227471 9.999650 7.645914 8.675690 8.346186 6.303475 7.194204 5.478473 8.008424 3.957837 7.557478 9.128131 3.451013 3.446518 8.325777 9.772475 9.413726 2.171142 2.188364 1.093496 4.963166 3.332876 8.025434 8.853567 8.272456 9.292026 6.930711 5.354882 7.734966 6.710866 5.931480 5.931519 10.130445 10.770548 6.777452 9.650614 4.334926 8.255080 10.705397 10.119019 2.508662 0.000000 7.354907 8.501418 6.834913 2.133117 6.544866 5.042608 7.852909 5.878979 6.988513 6.643796 5.922180 6.319287 4.817664 5.310637 4.124127 4.244536 6.244042 2.788261 5.142827 4.338403 6.307736 5.454078 5.161066 2.871146 4.224012 1.107257 7.175928 6.581066 7.726792 5.985074 7.628046 6.921296 5.643578 7.319311 5.722153 5.872057 4.567485 7.506366 8.747271 3.693897 7.153206 6.160057 3.907791 7.246936 5.889387 2.353722 4.760306 0.000000 7.785160 8.635178 7.300775 2.132844 6.495310 5.489214 8.410798 6.238950 7.601217 7.596303 6.554681 7.290773 4.796475 5.645143 4.105537 4.885603 6.317342 2.787762 5.110414 4.918956 6.340379 5.692669 5.139464 2.879200 4.217876 1.107276 7.418480 6.671334 8.252382 7.056337 8.658243 7.390055 6.282010 8.297986 6.897825 5.688963 4.309134 8.110561 9.383030 4.629048 7.098747 6.113779 4.732340 7.126784 6.079992 2.382338 4.757542 1.811606 0.000000 8.380869 9.613397 8.201873 2.041227 7.508636 4.918350 7.195162 5.341135 6.594151 6.583591 6.133803 6.614327 4.626289 4.418507 4.426698 3.451903 5.018985 3.323347 5.702641 3.200084 4.847516 4.007478 6.064640 3.951112 5.357577 1.099468 8.302316 5.908805 7.414078 5.882923 7.591716 7.026080 6.136206 7.697899 6.254788 5.642188 3.990134 6.737056 8.160767 3.390551 5.945496 6.599854 2.955152 5.681042 4.367006 3.661335 6.058076 1.806035 1.807248 0.000000 0.3379174 0.0979837 0.0824422 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= 295 296 296 296 296 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 18118 LenP2D= 55806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.75D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1333.19535117525 -1333.30508681524 -0.109735639995 -1333.66982704511 -0.364740229863 -1333.67614772609 -0.006320680980 -1333.69300497960 -0.016857253516 -1333.69498583035 -0.001980850744 -1333.69505166797 -0.000065837623 -1333.69505758931 -0.000005921341 -1333.69492068096 0.000136908349 -1333.69492153285 -0.000000851890 -1333.69492148654 0.000000046314 -1333.69492197179 -0.000000485251 -1333.69492199059 -0.000000018804 -1333.69492199125 -0.000000000654 -1333.69492199152 -0.000000000276 -1333.69492199154 -0.000000000016 -1333.69492199 16 1.329298434944e+03 -8.262213658705e+03 3.029831083890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578731. IVT= 322642 IEndB= 322642 NGot= 2818572288 MDV= 1563920906 LenX= 1563920906 LenY= 1563820609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41744121e-01 2.72021388e-01 1.81695484e-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 9 9 9 8 8 7 7 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 -0.007479981 0.009726607 -0.047063981 0.015940901 -0.033371944 0.001232070 0.032960379 0.032680007 0.011601530 -0.032425204 -0.006447530 0.010134320 0.047075257 -0.038881708 0.004737515 0.002365960 -0.006123549 -0.009113159 -0.009617034 0.006580420 0.001188384 -0.008567606 0.004880786 -0.001445485 0.009185265 -0.006123325 -0.006529762 -0.006556246 0.002965053 -0.005073432 -0.004728665 -0.006635307 -0.018714144 0.002452824 -0.005004362 -0.003956771 -0.001241931 0.012010396 0.003696482 0.020130265 -0.023360557 0.008161528 -0.022504221 -0.012560498 0.015720808 0.000575264 0.004720721 -0.016488954 -0.008023105 0.003882063 0.006262317 0.017039431 0.014555466 -0.012471068 0.014622231 -0.005068071 0.003939398 0.000962491 0.004061004 -0.008560806 -0.009376097 0.003033055 0.007426462 -0.008535479 0.010200541 -0.003898680 -0.026891566 0.029232257 -0.009665860 0.021368680 -0.000223640 -0.004324440 -0.000585324 0.013625351 0.002332352 -0.013358077 0.016171262 -0.004829704 -0.039901298 -0.016643403 0.032978307 -0.002825395 -0.000343410 0.011711570 0.015478396 -0.002727515 0.006234061 -0.007096263 0.003331323 0.000594147 -0.004450824 -0.006336119 0.001495725 0.003673629 -0.010516376 0.010173585 0.006305733 0.008310493 0.004764293 0.006022904 -0.004748744 -0.000234553 0.003216376 0.005318183 -0.001740248 0.004038685 -0.009524386 0.010695942 -0.006137933 0.003380000 -0.003713567 -0.007499673 0.006699339 0.009255857 -0.003473514 -0.008329299 -0.008248326 0.007558149 -0.003510455 0.002385196 0.000734701 -0.003951729 0.006631972 -0.001491496 -0.003937263 0.002299616 0.000730119 0.003096637 -0.006455851 -0.005478557 0.002364035 0.003879531 -0.004487310 0.005396229 -0.001935761 -0.003528695 0.004622900 -0.001313168 0.004367751 0.000640041 -0.000629490 0.007118537 0.000359718 -0.005850520 0.008564877 0.003960463 0.000971199 -0.006227312 -0.001435164 0.001753563 0.047075257 0.012614424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1333.74566676442 -1333.74574474186 -0.000077977435 -1333.74555557775 0.000189164106 -1333.74555677487 -0.000001197115 -1333.74555686831 -0.000000093446 -1333.74555745465 -0.000000586338 -1333.74555751613 -0.000000061475 -1333.74555751733 -0.000000001207 -1333.74555751766 -0.000000000327 -1333.74555751770 -0.000000000036 -1333.74555752 10 1.327366221228e+03 -8.238104408687e+03 3.019051953620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578731. IVT= 322642 IEndB= 322642 NGot= 2818572288 MDV= 1563920906 LenX= 1563920906 LenY= 1563820609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 N 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 1.13104 0.86122 1.03238 0.90952 1.29555 1.20135 1.40804 0.44529 0.38934 0.49649 1.13104 0.86123 1.03504 0.90053 1.16101 1.37831 1.37143 0.35314 0.47143 0.47218 1.13104 0.86122 1.03252 0.90929 1.39639 1.37137 1.13719 0.49641 0.48118 0.35253 1.13232 0.85935 0.94396 0.90991 1.10689 1.08387 1.24131 0.31529 0.25154 0.41246 1.13230 0.85939 0.94518 0.89398 1.10821 1.16589 1.18010 0.29023 0.31164 0.37455 1.15939 0.83084 0.82404 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0.26363 0.51640 0.26053 0.51643 0.25893 0.51442 0.23836 0.51008 0.23134 0.51155 0.26821 0.51138 0.26390 0.51213 0.22402 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 F F F O O N N 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 -0.170234 -0.135341 -0.169157 -0.256907 -0.261460 -0.167360 -0.583755 -0.140953 -0.142177 -0.478002 -0.392327 -0.391201 -0.485004 0.355711 0.408890 -0.322421 -0.428506 0.155814 -0.536208 -0.262489 -0.233840 -0.252507 0.367151 -0.329412 -0.368872 -0.545168 0.401464 0.212853 0.213148 0.232492 0.204873 0.180759 0.240952 0.196917 0.210440 0.196575 0.249988 0.285233 0.264344 0.262425 0.255643 0.276005 0.219312 0.223066 0.224638 0.247220 0.258578 0.220244 0.224713 0.263851 0.00000 -1.24966774e+00 9.72950133e-01 -5.44177800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1763 2.4730 -1.3832 4.2565 -177.7736 -138.4025 -157.4245 9.2689 1.4102 -6.5113 -19.9067 19.4644 0.4424 9.2689 1.4102 -6.5113 -113.7340 56.4906 -18.7996 -11.4218 60.4806 -23.1829 7.2499 13.9679 -39.1783 -16.1727 -11984.4239 -3065.9656 -862.9956 298.4362 -74.1006 253.1521 -41.6473 -11.2410 1.3330 -2306.6831 -2101.4944 -704.6812 30.7115 46.7404 8.3220 0 -1333.7455575 9.346E-9 7.431E-6 -14.8001642,14.4712779,0.3288863,6.8912345,1.0484284,-4.8409938 C01 [X(C20H23F3N2O2)] -1.2496677 0.9729501 -0.5441778 @ -0.000002287 -0.000003652 0.000005546 -0.000002399 -0.000000916 0.000014973 -0.000001999 -0.000016228 0.000016456 -0.000004097 -0.000005613 0.000003633 0.000012086 -0.000021863 0.000026216 -0.000004792 0.000002585 -0.000012328 -0.000021059 -0.000015125 0.000003044 -0.000009459 0.000009671 -0.000001749 0.000011566 0.000000834 -0.000003775 0.000008007 0.000009852 -0.000001356 -0.000001333 -0.000015909 0.000006248 0.000002488 0.000006302 0.000003980 0.000019351 0.000006641 0.000013096 -0.000002468 -0.000001607 0.000012307 -0.000013636 0.000000379 0.000000124 0.000004130 -0.000004770 -0.000001191 -0.000002756 0.000003710 -0.000009438 0.000006950 -0.000012815 0.000007295 -0.000007005 0.000000059 0.000009890 0.000007918 0.000003278 -0.000012228 -0.000003519 0.000008450 -0.000010961 0.000004534 0.000002299 -0.000008402 -0.000010824 0.000005557 -0.000004286 0.000005763 -0.000004421 0.000005200 0.000008539 -0.000001225 0.000004917 0.000007166 0.000009563 -0.000007890 -0.000000586 0.000004659 0.000006933 -0.000007660 0.000004957 -0.000003253 -0.000009291 0.000000096 -0.000004816 -0.000000037 -0.000002344 -0.000003086 -0.000000378 0.000001508 -0.000002186 -0.000003487 0.000001768 0.000001024 -0.000002734 -0.000002243 0.000002965 0.000000756 0.000000538 0.000003280 0.000000614 -0.000003068 0.000000866 -0.000008933 0.000001572 -0.000004964 -0.000005979 0.000004587 0.000001003 0.000002069 0.000010638 -0.000005962 -0.000001444 0.000010221 -0.000005644 0.000002555 0.000003607 -0.000011574 -0.000003593 0.000003385 -0.000010941 0.000002705 -0.000002792 0.000004176 0.000004997 0.000001807 -0.000006629 -0.000000854 0.000005916 -0.000011608 0.000003880 0.000004371 -0.000011997 0.000006407 -0.000006677 0.000002441 0.000000003 -0.000001692 0.000007440 0.000003213 -0.000003416 -0.000000562 0.000001991 -0.000002762 -0.000000760 0.000004923 0.000000328 -0.000005470 357.22140959999973 AuxInfo=1/0/N:26,22,20,21,12,16,17,10,25,24,11,19,13,14,15,23,9,18,8,27,1,2,3,7,6,4,5/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3/rA:50FFFOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s9;s6;s10s11;s6;s8;s13;s14;s14;s4s15;s15;s16;s17;s20s21;s5s19;s18;s23s24;s4;s1s2s3s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s7;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000151167 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H23F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.22140959999973 0 1 AuxInfo=1/0/N:26,22,20,21,12,16,17,10,25,24,11,19,13,14,15,23,9,18,8,27,1,2,3,7,6,4,5/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3/rA:50FFFOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s9;s6;s10s11;s6;s8;s13;s14;s14;s4s15;s15;s16;s17;s20s21;s5s19;s18;s23s24;s4;s1s2s3s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s7;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-357.inp" -scrdir="/scratch/" chk=000151167-Freq.chk nprocshared=12 mem=21GB #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 000151167 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 19 19 19 16 16 14 14 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 18.9984033 18.9984033 18.9984033 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000063 0.067781 0.024358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.953964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2557.9406572260 316 740 316 100 100 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.22140959999973 AuxInfo=1/0/N:26,22,20,21,12,16,17,10,25,24,11,19,13,14,15,23,9,18,8,27,1,2,3,7,6,4,5/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3/rA:50FFFOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s9;s6;s10s11;s6;s8;s13;s14;s14;s4s15;s15;s16;s17;s20s21;s5s19;s18;s23s24;s4;s1s2s3s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s7;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275930 0.000000 2.266582 2.275032 0.000000 6.462199 7.749114 6.535101 0.000000 2.342463 2.243605 2.341929 5.635395 0.000000 5.532481 7.447674 6.692616 3.357486 5.787658 0.000000 8.789530 10.877558 10.226972 6.455924 9.458479 3.800206 0.000000 6.918015 8.845719 8.182351 4.190110 7.198642 1.498226 2.495935 0.000000 7.320400 9.423642 8.767991 5.531245 8.048761 2.519123 1.474669 1.574927 0.000000 6.917483 9.127403 8.201831 5.565715 7.899843 2.801496 2.566020 2.563448 1.550480 0.000000 4.628985 6.741007 6.085376 4.462809 5.449258 1.479741 4.183567 2.503785 2.712522 2.564030 0.000000 5.410224 7.647744 6.737785 5.249269 6.570636 2.487797 3.901520 3.050194 2.551857 1.557590 1.548970 0.000000 5.319799 6.904758 6.351269 2.810211 5.010898 1.488990 4.937680 2.459417 3.797049 4.285464 2.494261 3.832681 0.000000 8.004565 9.853521 8.970675 3.842411 8.030107 2.497868 2.864699 1.534736 2.582114 3.310079 3.767679 4.079067 3.165676 0.000000 4.427929 5.800732 5.059304 2.386881 3.760153 2.519079 6.272413 3.817468 5.028644 5.155569 3.084032 4.354549 1.520642 4.359656 0.000000 8.031674 9.862219 8.677855 3.259099 8.006554 2.909364 3.821953 2.571383 3.429775 3.552413 4.120253 4.197642 3.600974 1.417777 4.379338 0.000000 9.246935 11.020505 10.252176 4.777650 9.140273 3.756611 3.113159 2.561111 3.410728 4.419261 5.018460 5.363386 4.155764 1.418973 5.437455 2.440444 0.000000 5.184684 6.362545 5.222497 1.395473 4.243164 3.341161 6.941559 4.536615 5.798382 5.752692 4.086784 5.066788 2.569034 4.640929 1.430256 4.254471 5.699189 0.000000 3.228701 4.444729 4.019636 3.675732 2.461086 3.436909 7.158351 4.802116 5.811730 5.863809 3.446027 4.775250 2.550918 5.599446 1.410352 5.697643 6.683110 2.435154 0.000000 9.277998 11.023625 9.725033 3.830824 9.091508 4.296705 4.724486 3.870465 4.651242 4.757592 5.526032 5.520329 4.808367 2.459048 5.467187 1.412628 2.819322 5.067005 6.840780 0.000000 10.348694 12.070666 11.152855 5.183173 10.103234 4.911913 4.177786 3.866290 4.641990 5.441190 6.227196 6.455742 5.236164 2.462903 6.345553 2.823491 1.413916 6.327689 7.680114 2.443421 0.000000 10.369126 12.079105 10.920269 4.780643 10.088544 5.135325 4.878448 4.383675 5.157066 5.585159 6.444490 6.525753 5.516511 2.849764 6.365986 2.452871 2.450985 6.059797 7.756856 1.414980 1.414600 0.000000 2.926670 3.610689 2.942725 4.181904 1.456305 4.657210 8.430898 6.082057 7.060713 6.924904 4.581722 5.723996 3.841295 6.757024 2.441135 6.644102 7.876247 2.788538 1.406995 7.677402 8.764491 8.683059 0.000000 5.003840 5.802484 4.448600 2.480135 3.746886 4.612084 8.270028 5.898055 7.072062 6.856311 5.101852 5.992804 3.875019 6.014272 2.479730 5.490475 7.085245 1.417957 2.824689 6.183638 7.633670 7.237642 2.415652 0.000000 3.977934 4.453322 3.226184 3.753301 2.462233 5.165168 8.948488 6.571338 7.636531 7.389310 5.317393 6.290330 4.385143 6.961871 2.864503 6.588103 8.078337 2.452336 2.460306 7.426362 8.774187 8.487928 1.401296 1.412056 0.000000 7.492343 8.613757 7.179674 1.465073 6.519408 4.710829 7.501383 5.426625 6.701167 6.606037 5.785726 6.377123 4.272657 4.788743 3.738784 3.898514 5.578933 2.458905 4.892160 3.985709 5.638574 4.921889 5.092901 2.882852 4.294365 0.000000 1.424535 1.395059 1.424216 6.446311 1.372070 6.225440 9.747665 7.668249 8.288823 7.938649 5.587332 6.479730 5.739271 8.602051 4.569964 8.531267 9.809973 5.074237 3.291503 9.674159 10.818547 10.764008 2.425048 4.557582 3.281703 7.315923 0.000000 7.190863 8.996329 8.593782 4.693809 7.345553 2.162460 2.785978 1.117524 2.157679 3.463437 3.056240 3.868766 2.569334 2.153060 4.077726 3.425619 2.642741 4.964638 4.952491 4.592174 4.043022 4.844531 6.316478 6.344776 6.933616 5.990136 7.914575 0.000000 7.013709 9.098367 8.687461 6.139205 7.886923 2.866024 2.074165 2.170267 1.108616 2.162798 2.655348 2.701413 3.980466 3.476817 5.214587 4.429552 4.197754 6.199389 5.767539 5.694588 5.520199 6.159421 7.059232 7.434596 7.818858 7.418401 8.071883 2.321003 0.000000 7.383110 9.548494 8.403401 5.152906 8.185055 3.008997 2.875345 2.770540 2.174136 1.106589 3.152732 2.208437 4.449862 2.987476 5.221951 2.839104 4.133035 5.548196 6.109250 3.898813 4.927799 4.833549 7.082030 6.633191 7.339684 6.008186 8.281633 3.821777 3.073222 0.000000 7.557938 9.811780 8.916468 6.652533 8.756244 3.875108 2.759445 3.521916 2.182160 1.107002 3.440313 2.208050 5.348286 4.221512 6.213614 4.473827 5.171584 6.828709 6.831865 5.553998 6.136408 6.303353 7.866443 7.887692 8.366816 7.647014 8.676065 4.302555 2.547652 1.777189 0.000000 4.746077 6.799653 6.509332 5.299851 5.673247 2.164280 4.195042 2.788353 2.802477 3.034476 1.121215 2.207480 2.886038 4.262657 3.653151 4.901505 5.328381 4.861052 3.780592 6.311632 6.650874 7.074387 5.005451 5.879516 5.947452 6.691931 5.801845 2.969265 2.300038 3.857570 3.721797 0.000000 3.594856 5.705304 4.982109 4.316868 4.444055 2.105709 5.274844 3.433596 3.805907 3.484856 1.103507 2.177383 2.626521 4.558077 2.633051 4.708323 5.850664 3.629443 2.668582 6.066853 6.992608 7.090301 3.638653 4.411889 4.423440 5.602478 4.514169 3.938880 3.733271 3.943009 4.321450 1.780966 0.000000 5.328386 7.598907 6.855145 6.265121 6.826131 3.411074 4.401477 3.906648 3.142216 2.206912 2.172010 1.107174 4.649409 5.063631 5.120012 5.277231 6.274345 5.945875 5.291085 6.591112 7.418143 7.558256 6.186682 6.774871 6.887773 7.413630 6.552711 4.568322 2.956890 3.045146 2.373872 2.390905 2.628363 0.000000 5.282675 7.489933 6.280616 4.995541 6.416560 2.914752 4.690269 3.703757 3.420790 2.194871 2.178397 1.105025 4.157520 4.450639 4.355116 4.208797 5.819914 4.800065 4.790971 5.427477 6.758345 6.596617 5.520942 5.555618 5.889454 5.956624 6.252249 4.640536 3.752776 2.360196 2.793567 3.077781 2.370418 1.780159 0.000000 5.264249 6.749638 6.571734 3.829265 4.981611 2.159143 5.140194 2.842664 4.033219 4.744341 2.765514 4.251316 1.120077 3.812833 2.158938 4.520808 4.601881 3.431360 2.662889 5.735276 5.798339 6.291627 4.050488 4.605700 4.863235 5.281709 5.736364 2.538759 3.926867 5.120163 5.721201 2.707202 2.921810 4.876892 4.770510 0.000000 6.342099 7.808301 7.196470 2.462178 5.792463 2.094182 4.960158 2.532603 4.073981 4.723143 3.408488 4.575603 1.104279 2.722771 2.149832 3.179793 3.481028 2.708947 3.373680 4.189080 4.420311 4.726159 4.541315 4.095070 4.856358 3.826256 6.640937 2.547100 4.431739 4.708759 5.800827 3.813471 3.661421 5.485219 4.866436 1.795536 0.000000 9.303973 11.382467 10.566473 6.281404 9.854994 4.079748 1.026135 2.771262 2.108620 2.866919 4.679042 4.314002 5.201976 2.569468 6.480892 3.319274 2.681495 6.951586 7.507983 3.988894 3.483228 4.063159 8.726062 8.277140 9.093007 7.168835 10.187057 3.226817 2.970946 2.772129 3.108833 4.891249 5.721517 4.957355 4.915524 5.576219 5.061575 0.000000 9.240758 11.379180 10.777953 7.405440 10.105901 4.601874 1.025323 3.410733 2.102377 2.888245 4.726513 4.237868 5.798198 3.878710 7.103843 4.751468 4.082794 7.827689 7.890044 5.611907 5.064457 5.752128 9.155709 9.123421 9.733797 8.452839 10.293872 3.645819 2.361738 3.338146 2.677051 4.620899 5.820442 4.511387 5.068348 5.924775 5.913130 1.701098 0.000000 7.198628 9.059685 7.749587 2.881927 7.281356 2.550216 4.232751 2.750252 3.506101 3.232808 3.558493 3.550676 3.363079 2.161324 3.857573 1.094731 3.423318 3.673323 5.096214 2.189991 3.917111 3.451274 5.933575 4.803711 5.842372 3.573220 7.702564 3.747839 4.436720 2.496421 4.206692 4.503833 3.984702 4.652751 3.348905 4.381621 3.224341 3.879312 5.086724 0.000000 9.464879 11.214354 10.654823 5.507681 9.393655 4.087536 3.002464 2.749951 3.462440 4.748749 5.231833 5.686823 4.394755 2.174989 5.811315 3.432344 1.096163 6.282449 6.940411 3.915447 2.180274 3.444231 8.220973 7.694596 8.575943 6.434290 10.079356 2.405815 4.013121 4.695266 5.418022 5.311067 6.124280 6.481167 6.310862 4.576395 3.786190 2.834614 3.888232 4.323461 0.000000 3.003247 4.296016 4.351860 4.559523 2.666970 3.561050 7.026944 4.809069 5.672929 5.849366 3.305205 4.728049 2.764927 5.842542 2.176541 6.165884 6.869981 3.436054 1.094822 7.403276 7.998519 8.240845 2.169896 3.919056 3.441827 5.866274 3.339860 4.797002 5.422755 6.283323 6.740966 3.310287 2.609365 5.069399 4.951146 2.453820 3.706819 7.515211 7.678286 5.632325 6.968808 0.000000 9.515413 11.215573 9.732553 3.974823 9.304419 4.941992 5.612309 4.746659 5.457489 5.300029 6.072274 5.948150 5.447695 3.449933 5.856276 2.177210 3.916417 5.226220 7.203991 1.097106 3.438501 2.179749 7.874619 6.153746 7.449515 3.776285 9.839051 5.554689 6.514806 4.326934 6.056444 6.967079 6.485409 7.018453 5.655169 6.460014 4.894260 4.855288 6.443287 2.525803 5.012528 7.876311 0.000000 11.305868 12.987000 12.150701 6.117460 10.999501 5.870200 4.780375 4.737782 5.442892 6.363778 7.175709 7.435969 6.103618 3.452538 7.257590 3.919642 2.177798 7.265679 8.572064 3.439035 1.096186 2.180798 9.679602 8.568521 9.707284 6.519339 11.764500 4.730806 6.240837 5.906966 6.986630 7.504302 7.969483 8.357953 7.798612 6.553390 5.237388 4.107760 5.580493 5.013052 2.508400 8.845502 4.347395 0.000000 11.339080 13.001429 11.769447 5.505503 10.976383 6.200529 5.840353 5.479840 6.211153 6.579744 7.508294 7.542268 6.528588 3.946052 7.290276 3.447337 3.445224 6.848966 8.694863 2.184588 2.182482 1.096291 9.549200 7.935452 9.244938 5.391514 11.675654 5.919701 7.224956 5.764687 7.243540 8.163108 8.120994 8.576468 7.546855 7.318475 5.693656 4.963065 6.658414 4.361564 4.351095 9.233113 2.515324 2.515073 0.000000 5.916152 6.579706 5.048100 2.761184 4.622663 5.413623 8.916152 6.612158 7.793629 7.507792 5.991458 6.740361 4.757293 6.514454 3.472951 5.802022 7.532629 2.189980 3.917748 6.272845 7.899547 7.334108 3.404562 1.093162 2.164785 2.566335 5.374493 7.121392 8.259709 7.145834 8.528582 6.840880 5.349170 7.568699 6.194979 5.566182 4.813615 8.814018 9.790373 5.135364 8.238051 5.011947 6.072340 8.820261 7.906259 0.000000 4.309348 4.324774 2.974705 4.660594 2.683172 6.227471 9.999650 7.645914 8.675690 8.346187 6.303475 7.194205 5.478472 8.008424 3.957837 7.557479 9.128131 3.451013 3.446517 8.325777 9.772475 9.413726 2.171143 2.188364 1.093495 4.963166 3.332875 8.025434 8.853567 8.272456 9.292026 6.930711 5.354881 7.734967 6.710866 5.931480 5.931519 10.130446 10.770548 6.777453 9.650614 4.334926 8.255081 10.705397 10.119020 2.508662 0.000000 7.354907 8.501418 6.834913 2.133116 6.544866 5.042607 7.852909 5.878979 6.988513 6.643796 5.922180 6.319288 4.817663 5.310637 4.124127 4.244535 6.244042 2.788260 5.142827 4.338402 6.307735 5.454078 5.161067 2.871146 4.224012 1.107257 7.175928 6.581066 7.726791 5.985074 7.628045 6.921296 5.643577 7.319312 5.722153 5.872057 4.567485 7.506366 8.747271 3.693897 7.153206 6.160057 3.907791 7.246935 5.889387 2.353722 4.760306 0.000000 7.785160 8.635178 7.300775 2.132844 6.495310 5.489214 8.410798 6.238950 7.601217 7.596304 6.554681 7.290774 4.796475 5.645143 4.105538 4.885603 6.317342 2.787762 5.110414 4.918956 6.340379 5.692670 5.139464 2.879200 4.217876 1.107276 7.418480 6.671334 8.252381 7.056338 8.658243 7.390056 6.282010 8.297987 6.897825 5.688963 4.309134 8.110562 9.383030 4.629049 7.098747 6.113779 4.732340 7.126784 6.079992 2.382338 4.757542 1.811606 0.000000 8.380869 9.613397 8.201873 2.041227 7.508636 4.918350 7.195162 5.341134 6.594151 6.583591 6.133804 6.614327 4.626289 4.418507 4.426698 3.451902 5.018985 3.323347 5.702642 3.200084 4.847516 4.007477 6.064641 3.951112 5.357577 1.099469 8.302315 5.908805 7.414078 5.882923 7.591715 7.026080 6.136206 7.697900 6.254788 5.642188 3.990134 6.737056 8.160767 3.390551 5.945496 6.599854 2.955151 5.681041 4.367006 3.661335 6.058077 1.806034 1.807248 0.000000 C20H23F3N2O2 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 0 357.22140959999973 AuxInfo=1/0/N:26,22,20,21,12,16,17,10,25,24,11,19,13,14,15,23,9,18,8,27,1,2,3,7,6,4,5/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3/rA:50FFFOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s9;s6;s10s11;s6;s8;s13;s14;s14;s4s15;s15;s16;s17;s20s21;s5s19;s18;s23s24;s4;s1s2s3s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s7;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3379174 0.0979837 0.0824422 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 18118 LenP2D= 55806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.75D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1333.28661074118 -1332.70070879432 0.585901946853 -1333.50922826794 -0.808519473620 -1333.71478937441 -0.205561106468 -1333.71941512679 -0.004625752384 -1333.74342350932 -0.024008382527 -1333.74541052470 -0.001987015380 -1333.74564887268 -0.000238347976 -1333.74573008817 -0.000081215493 -1333.74573996661 -0.000009878443 -1333.74552229898 0.000217667634 -1333.74552317052 -0.000000871544 -1333.74552342582 -0.000000255296 -1333.74552389111 -0.000000465292 -1333.74552392155 -0.000000030439 -1333.74552392412 -0.000000002570 -1333.74552392426 -0.000000000134 -1333.74552392424 0.000000000018 -1333.74552392429 -0.000000000055 -1333.74552392 19 1.327366469976e+03 -8.238104852240e+03 3.019052201113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270580519. IVT= 324430 IEndB= 324430 NGot= 2818572288 MDV= 1563919118 LenX= 1563919118 LenY= 1563818821 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270270867. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 4.42D+02 9.77D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.38D+02 3.22D+00. 150 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 4.92D-01 5.51D-02. 150 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 3.72D-04 2.82D-03. 96 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 6.24D-08 1.93D-05. 11 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 5.11D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 2.45D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 710 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.446 24.149 236.161 -11.414 23.696 173.175 486.029 56.613 412.419 -31.422 84.653 338.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6653.700S Sat Sep 2 18:12:41 2017 -24.31565 -24.30859 -24.30815 -18.84262 -18.80448 -13.98820 -13.96829 -10.19909 -9.98323 -9.98122 -9.95986 -9.93110 -9.92979 -9.92794 -9.92756 -9.92688 -9.92597 -9.92484 -9.91343 -9.90329 -9.90177 -9.90072 -9.90046 -9.89668 -9.89314 -9.88909 -9.88420 -1.20620 -1.12586 -1.11599 -1.02556 -0.98283 -0.84510 -0.80326 -0.79590 -0.76762 -0.72528 -0.70893 -0.70020 -0.68742 -0.66650 -0.66388 -0.64270 -0.63105 -0.62147 -0.57742 -0.57278 -0.56345 -0.55527 -0.53649 -0.53363 -0.53192 -0.52176 -0.50962 -0.49049 -0.47762 -0.46183 -0.45289 -0.44993 -0.43682 -0.42464 -0.42154 -0.41802 -0.41320 -0.41090 -0.39676 -0.39626 -0.39574 -0.39190 -0.38703 -0.38455 -0.38360 -0.37564 -0.36829 -0.36733 -0.36412 -0.36077 -0.35676 -0.34979 -0.34966 -0.34532 -0.33932 -0.33506 -0.32675 -0.32227 -0.31232 -0.30344 -0.30029 -0.29228 -0.29084 -0.28678 -0.28643 -0.27845 -0.26730 -0.24430 -0.21971 -0.21432 -0.20752 -0.17352 -0.16127 -0.05873 -0.04615 -0.03388 -0.03093 0.01719 0.02736 0.03322 0.05119 0.07026 0.07186 0.07451 0.07606 0.08564 0.09058 0.09593 0.10266 0.10472 0.11194 0.11789 0.12720 0.12746 0.12943 0.13156 0.13778 0.14039 0.14281 0.14436 0.15047 0.15528 0.15935 0.16456 0.16580 0.16945 0.17273 0.17562 0.18300 0.18702 0.19035 0.19419 0.20553 0.21187 0.21516 0.21852 0.22280 0.23074 0.23624 0.24114 0.24714 0.25249 0.25774 0.25973 0.26728 0.26854 0.27259 0.27552 0.28174 0.28717 0.29348 0.29425 0.30043 0.30441 0.31348 0.31693 0.32484 0.33378 0.33856 0.34221 0.34829 0.35636 0.35967 0.36388 0.36527 0.36832 0.37123 0.37141 0.37647 0.38095 0.38873 0.39267 0.39722 0.40246 0.41300 0.41595 0.42070 0.42600 0.42843 0.43279 0.43488 0.44617 0.45415 0.45766 0.46419 0.47531 0.47895 0.48687 0.49552 0.50588 0.51341 0.52035 0.52668 0.54021 0.54926 0.56022 0.57545 0.58102 0.59436 0.60017 0.60065 0.62412 0.62757 0.63572 0.64937 0.65617 0.66160 0.67670 0.68312 0.68986 0.69595 0.71179 0.73478 0.73977 0.74870 0.75712 0.77452 0.78251 0.78962 0.79644 0.81545 0.83157 0.83376 0.86628 0.87993 0.88816 0.90473 0.90729 0.91319 0.91420 0.92772 0.93679 0.94222 0.95057 0.95322 0.96599 0.96945 0.97501 0.98114 0.99215 1.01839 1.02674 1.03151 1.03670 1.04960 1.05834 1.06325 1.07097 1.07824 1.08500 1.10048 1.10459 1.11441 1.13037 1.13885 1.14881 1.15887 1.16361 1.17419 1.19024 1.20151 1.21118 1.22696 1.24582 1.27412 1.28148 1.29207 1.30608 1.35468 1.36519 1.40981 1.43907 1.50738 1.51797 1.54367 1.57964 1.66782 1.73759 1.79708 1.80788 1.81909 2.15101 22.20213 22.31291 22.34331 22.49761 22.51044 22.51736 22.55821 22.56877 22.57088 22.62174 22.62826 22.64273 22.65992 22.66850 22.68994 22.69611 22.71421 22.72751 22.77591 22.79505 31.52034 31.58269 41.49139 41.56247 52.89182 52.90176 53.05524 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 F F F O O N N 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 -0.170217 -0.135341 -0.169134 -0.256914 -0.261414 -0.167311 -0.583749 -0.141020 -0.142165 -0.478028 -0.392284 -0.391250 -0.485047 0.355497 0.408884 -0.322196 -0.428390 0.155694 -0.536087 -0.262499 -0.233843 -0.252476 0.367004 -0.329427 -0.368741 -0.545093 0.401402 0.212896 0.213129 0.232511 0.204886 0.180718 0.240961 0.196944 0.210458 0.196577 0.249983 0.285238 0.264342 0.262374 0.255613 0.275985 0.219310 0.223060 0.224620 0.247223 0.258556 0.220227 0.224700 0.263837 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 N C C C C C C C C C C C C C C C C C C C C -0.170217 -0.135341 -0.169134 -0.256914 -0.261414 -0.167311 -0.034170 0.071876 0.070963 -0.040631 0.029395 0.016152 -0.038487 0.355497 0.408884 -0.059822 -0.172777 0.155694 -0.260102 -0.043189 -0.010783 -0.027856 0.367004 -0.082204 -0.110185 0.163671 0.401402 0.00000 1.29802473e+00 9.16705812e-01 5.28324306e-01 2.97445803e+02 2.41489394e+01 2.36161237e+02 -1.14143548e+01 2.36964003e+01 1.73175293e+02 -15.3687 -10.1436 -1.8896 -0.0007 -0.0003 0.0004 5.4397 10.4193 24.3679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.0525 9.8055 24.0033 31.8524 48.8927 51.5981 59.9561 76.2349 80.3801 103.2283 121.6558 140.0879 154.3191 168.0457 203.7741 208.1694 233.3390 244.8805 257.0631 261.4548 285.4540 288.7374 309.0860 330.5715 349.3077 355.2311 364.5466 402.6579 413.3081 418.2069 438.0474 453.6250 467.0124 499.2655 509.5558 531.8176 539.5394 543.7285 553.4523 581.9387 610.0007 614.2707 629.6854 641.2021 649.2953 691.0622 710.2670 724.0673 751.9618 757.8966 766.6505 791.5956 797.3186 811.8632 847.6360 861.4697 876.9061 906.3518 915.6975 929.5301 929.9880 930.7951 962.1930 979.4855 981.6824 985.0707 987.6226 990.8022 1000.9292 1017.5003 1027.3385 1057.2001 1069.5224 1075.2918 1086.9396 1107.1516 1110.7041 1111.3713 1123.5399 1135.9314 1139.7962 1150.7679 1151.9957 1161.5384 1167.7421 1176.6102 1182.0097 1199.9187 1211.3994 1235.3325 1241.6057 1246.8405 1265.2305 1276.8451 1281.6043 1288.2921 1302.9373 1331.1909 1333.3660 1345.9383 1359.2658 1371.2969 1378.7545 1386.8204 1392.2821 1419.4401 1435.0345 1436.9461 1458.3007 1460.0612 1468.1737 1471.8051 1474.5344 1476.8430 1487.9649 1489.0749 1588.9274 1598.3485 1608.1605 1609.7683 1631.3323 2830.8645 2849.6661 2872.5858 2961.7684 2979.3313 2984.0025 2997.0353 3032.8843 3044.3797 3046.5252 3051.6683 3062.1290 3111.7769 3122.8786 3129.0422 3137.4140 3152.5478 3154.2901 3161.3256 3161.4793 3181.0490 3441.2338 3569.1475 6.7059 10.3307 6.0897 3.9294 7.6457 4.0721 5.2031 4.1578 4.4621 4.2107 4.1935 4.0406 2.4843 3.7346 3.1736 4.0033 4.0714 1.1735 4.1007 3.7747 2.4431 1.6441 3.2125 4.6958 2.9603 3.1709 4.4225 9.8151 2.8946 3.0805 10.1054 3.3379 3.6044 4.4577 4.8142 4.6568 9.1712 4.3898 5.1006 3.4857 5.9262 5.9529 1.6564 3.2038 4.6416 7.7050 1.8372 4.3749 3.0019 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