Gaussian 09 GINC-KIMIK2025 CBGUSER 000297818 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 366.21979999999974 0 1 AuxInfo=1/0/N:13,14,18,28,26,27,24,25,11,20,17,22,10,21,12,19,16,15,23,8,9,7,5,3,2,6,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:55OO1O1OO1O1NNNCCCCCC3C3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s11;s10;s10;s1s2s12;s3s7;s8s16;s1;s5s8;s9s19;;s4s21;s4s6s9;s21;s21;s24;s25;s26s27;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s7;s17;s17;s8;s18;s18;s18;s20;s20;s9;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14025.inp" -scrdir="/scratch/" chk=000297818.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297818 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 17 17 18 18 18 19 20 20 21 21 21 22 22 24 24 25 25 26 26 27 27 28 15 18 15 16 22 23 19 23 12 16 39 17 19 42 20 23 48 11 13 14 29 12 30 31 15 32 33 34 35 36 37 38 17 40 41 43 44 45 20 46 47 22 24 25 49 50 26 51 27 52 28 53 28 54 55 1.3737 1.4533 1.2053 1.2189 1.4672 1.377 1.2221 1.2148 1.4757 1.3897 1.032 1.4732 1.3906 1.0147 1.4753 1.4081 1.0299 1.5454 1.5344 1.5309 1.1188 1.5376 1.1091 1.1092 1.536 1.1339 1.095 1.0956 1.0959 1.095 1.1019 1.0946 1.5388 1.1158 1.1191 1.0952 1.0937 1.0952 1.5305 1.1197 1.1198 1.5012 1.4031 1.4019 1.1067 1.107 1.3966 1.0943 1.3981 1.0889 1.3992 1.0887 1.3984 1.0887 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 15 22 12 12 16 17 17 19 20 20 23 11 11 11 13 13 14 10 10 10 12 12 30 7 7 7 11 11 15 10 10 10 33 33 34 10 10 10 36 36 37 1 1 2 3 3 7 8 8 8 16 16 40 1 1 1 43 43 44 5 5 8 9 9 9 19 19 46 22 22 24 4 4 4 21 21 49 4 4 6 21 21 26 21 21 27 24 24 28 25 25 28 26 26 27 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 23 16 39 39 19 42 42 23 48 48 13 14 29 14 29 29 12 30 31 30 31 31 11 15 32 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 2 12 12 7 17 17 16 40 41 40 41 41 43 44 45 44 45 45 8 20 20 19 46 47 46 47 47 24 25 25 21 49 50 49 50 50 6 9 9 26 51 51 27 52 52 28 53 53 28 54 54 27 55 55 117.085 116.5962 120.458 117.2024 121.5325 120.2982 116.5909 123.0217 116.5635 114.7625 117.5381 109.3234 111.7959 108.2245 110.7886 108.2997 108.3059 112.7958 109.576 109.3492 108.879 110.1924 105.8079 112.8538 107.0716 109.1274 108.5476 109.8766 109.2762 111.8286 111.1482 111.7262 107.4475 107.4753 106.9612 111.4643 111.4241 112.1242 106.8078 107.2327 107.5085 122.7403 107.6477 129.6092 122.759 122.3387 114.8824 110.6074 109.8953 110.3605 108.4491 110.6713 106.7621 102.6403 108.868 110.1555 112.0572 111.9575 110.8316 121.4256 122.5982 115.9693 110.8664 109.8349 107.9303 112.7684 108.8283 106.3971 119.8202 120.2659 119.9139 109.5464 109.1186 100.5228 112.8399 113.7655 110.2873 124.8687 108.256 126.6349 119.9579 119.6534 120.384 119.9049 120.2538 119.8403 120.0975 119.8754 120.027 120.1281 119.86 120.0116 119.9945 120.0064 119.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 23 23 23 22 22 16 16 16 39 39 39 12 12 39 39 19 19 19 42 42 42 17 17 42 42 23 23 23 48 48 48 20 20 48 48 13 13 13 14 14 14 29 29 29 11 11 11 14 14 14 29 29 29 11 11 11 13 13 13 29 29 29 10 10 10 30 30 30 31 31 31 7 7 11 11 32 32 3 3 3 7 7 7 5 5 5 8 8 8 24 24 24 25 25 25 22 22 25 25 22 22 24 24 21 21 51 51 21 21 52 52 24 24 53 53 25 25 54 54 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 15 15 18 18 18 22 22 22 23 23 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 23 23 23 23 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 2 12 43 44 45 21 49 50 6 9 11 15 32 11 15 32 3 17 3 17 16 40 41 16 40 41 5 20 5 20 19 46 47 19 46 47 4 6 4 6 12 30 31 12 30 31 12 30 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 15 32 7 15 32 7 15 32 1 2 1 2 1 2 8 40 41 8 40 41 9 46 47 9 46 47 4 49 50 4 49 50 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 55 0.4724 -178.9661 -168.2843 72.8108 -48.9095 -85.5546 38.4326 154.3857 0.0437 -174.6323 -111.303 129.3214 11.1557 58.566 -60.8096 -178.9753 -3.7492 177.8426 -173.1728 8.419 82.0364 -158.2517 -40.771 -94.6327 25.0792 142.5599 -0.6373 -179.7043 175.81 -3.2571 99.5219 -25.7735 -141.3765 -43.5952 -168.8906 75.5064 -163.1139 22.33 -21.039 164.4049 -178.7833 59.7521 -55.7986 58.1724 -63.2923 -178.8429 -61.0239 177.5115 61.9608 57.4149 177.4984 -63.1049 -178.9441 -58.8606 60.5361 -60.2973 59.7862 179.1829 174.9933 -65.7938 54.7626 52.7845 171.9974 -67.4462 -65.8585 53.3543 173.9108 62.2385 -179.2433 -59.7996 -175.9027 -57.3845 62.0592 -60.275 58.2432 177.6869 -134.7227 45.8904 103.1652 -76.2217 -16.6539 163.9592 101.2475 -19.3303 -136.1261 -80.3368 159.0854 42.2896 29.9503 153.5788 -88.6093 -150.9946 -27.3662 90.4458 85.0573 -36.7224 -163.3453 -95.0102 143.2101 16.5872 179.3326 -1.4588 -0.6002 178.6085 -179.2862 1.0816 0.6463 -178.986 0.1462 -179.9229 -179.0566 0.8743 -0.2392 179.966 179.3946 -0.4002 0.2619 -179.9125 -179.6689 0.1566 -0.2153 179.9591 179.5791 -0.2464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 330 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 55 55 55 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= 24753 NPrTT= 125919 LenC2= 18555 LenP2D= 54671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.00D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00103 0.00166 0.00248 0.00285 0.00332 0.00412 0.00473 0.00552 0.00710 0.00737 0.00932 0.00998 0.01121 0.01216 0.01331 0.01527 0.01721 0.01884 0.02038 0.02069 0.02089 0.02100 0.02105 0.02107 0.02110 0.02112 0.02121 0.02292 0.02939 0.03253 0.03450 0.03555 0.03834 0.04445 0.04673 0.04718 0.04911 0.05018 0.05350 0.05375 0.05442 0.05516 0.05588 0.05718 0.06009 0.06243 0.06436 0.06572 0.06636 0.07053 0.07473 0.08463 0.09453 0.10001 0.10175 0.10556 0.11898 0.12362 0.13223 0.13826 0.14046 0.14903 0.15593 0.15829 0.15928 0.15993 0.15999 0.16000 0.16000 0.16002 0.16003 0.16010 0.16013 0.16035 0.16043 0.16091 0.16132 0.16289 0.16903 0.17160 0.17318 0.18524 0.21880 0.21979 0.22001 0.22015 0.22285 0.22721 0.23422 0.23629 0.23803 0.24514 0.24820 0.24880 0.25032 0.25098 0.25566 0.25622 0.26068 0.26324 0.26748 0.27960 0.28277 0.28862 0.29138 0.29286 0.29762 0.30191 0.30748 0.31644 0.31692 0.31715 0.31992 0.32066 0.32120 0.32698 0.32790 0.32864 0.32965 0.33352 0.33618 0.33813 0.34169 0.34191 0.34215 0.34226 0.34254 0.34308 0.34400 0.34456 0.34532 0.34928 0.34960 0.34963 0.34987 0.35011 0.36247 0.37868 0.38824 0.41025 0.41732 0.41851 0.42518 0.43579 0.45206 0.45318 0.45415 0.45781 0.45857 0.46445 0.47531 0.48071 0.49540 0.51545 0.78640 0.95129 0.96910 1.01028 RFO step: Lambda=-2.77324447D-08. 1 2 0.00132585 0.00000056 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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2.12168 1.98934 1.97255 1.90072 1.88565 1.87450 1.91853 1.91140 1.82792 1.92407 1.92080 1.94277 1.94113 1.90624 2.13447 2.12406 2.02455 1.89097 1.94235 1.93191 1.91140 1.93017 1.85730 2.10171 2.10153 2.07994 1.95077 1.88117 1.79493 1.94869 1.95168 1.92983 2.18265 1.91648 2.18394 2.09972 2.07729 2.10608 2.10441 2.08559 2.09318 2.09758 2.09180 2.09380 2.09347 2.09461 2.09510 2.09124 2.09656 2.09539 0.00884 -3.10304 3.12445 1.03293 -1.07084 -1.57091 0.57669 2.61602 -0.06999 3.08702 -1.90411 2.25192 0.19672 1.25947 -0.86768 -2.92288 0.01185 -3.13411 3.13157 -0.01439 1.44023 -2.76129 -0.68654 -1.64780 0.43387 2.50862 -0.04578 3.08043 3.04158 -0.11540 -3.02744 1.15335 -0.90829 0.12452 -1.97788 2.24367 3.12118 -0.00499 -0.03123 3.12578 -3.00613 1.16619 -0.88157 1.11975 -0.99111 -3.03887 -0.95769 -3.06856 1.16687 1.01292 3.11374 -1.08463 -3.10135 -1.00053 1.08429 -1.03430 1.06652 -3.13185 3.07080 -1.12718 0.99113 0.92908 3.01428 -1.15059 -1.13701 0.94819 3.06651 1.08517 -3.07657 -0.99731 -3.07317 -0.95172 1.12754 -1.04925 1.07220 -3.13173 -2.85423 0.31800 1.26863 -1.84232 -0.81485 2.35739 1.86737 -0.22938 -2.30764 -1.27000 2.91644 0.83818 -0.12261 1.99894 -2.24284 3.03426 -1.12737 0.91403 1.54707 -0.56169 -2.73436 -1.59540 2.57902 0.40635 -3.13957 -0.01280 0.00288 3.12966 3.13950 0.00155 -0.00296 -3.14091 -0.00200 -3.14042 -3.12852 0.01624 0.00213 3.14031 3.14006 -0.00494 0.00113 -3.13848 3.13955 -0.00006 -0.00120 3.13842 -3.13937 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.005205 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.603343e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 17 17 18 18 18 19 20 20 21 21 21 22 22 24 24 25 25 26 26 27 27 28 15 18 15 16 22 23 19 23 12 16 39 17 19 42 20 23 48 11 13 14 29 12 30 31 15 32 33 34 35 36 37 38 17 40 41 43 44 45 20 46 47 22 24 25 49 50 26 51 27 52 28 53 28 54 55 1.3925 1.4847 1.2512 1.2707 1.5024 1.4055 1.2756 1.2633 1.4661 1.3764 1.0311 1.4766 1.3739 1.0217 1.4547 1.3707 1.0251 1.5509 1.5476 1.5476 1.1102 1.5622 1.1074 1.1092 1.5317 1.104 1.1063 1.1056 1.1074 1.1059 1.1043 1.1076 1.5481 1.1005 1.1047 1.0986 1.1029 1.1027 1.535 1.1099 1.1084 1.5139 1.4195 1.4179 1.1037 1.1015 1.4124 1.0959 1.4128 1.0971 1.415 1.0958 1.4145 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 15 22 12 12 16 17 17 19 20 20 23 11 11 11 13 13 14 10 10 10 12 12 30 7 7 7 11 11 15 10 10 10 33 33 34 10 10 10 36 36 37 1 1 2 3 3 7 8 8 8 16 16 40 1 1 1 43 43 44 5 5 8 9 9 9 19 19 46 22 22 24 4 4 4 21 21 49 4 4 6 21 21 26 21 21 27 24 24 28 25 25 28 26 26 27 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 23 16 39 39 19 42 42 23 48 48 13 14 29 14 29 29 12 30 31 30 31 31 11 15 32 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 2 12 12 7 17 17 16 40 41 40 41 41 43 44 45 44 45 45 8 20 20 19 46 47 46 47 47 24 25 25 21 49 50 49 50 50 6 9 9 26 51 51 27 52 52 28 53 53 28 54 54 27 55 55 115.7376 115.278 122.3941 119.0507 118.5436 121.531 118.5641 119.834 120.9684 117.3505 121.6783 109.4099 112.1326 107.952 110.9954 108.0619 108.1502 114.2277 109.3137 109.4367 107.8683 108.4045 107.3626 112.7345 108.9764 107.4092 109.5632 109.23 108.8402 111.5791 110.9066 110.8173 107.9389 107.8312 107.6069 110.4893 111.7732 110.6639 107.3351 107.6722 108.7576 123.5847 110.2715 126.1191 124.4545 121.5649 113.9802 113.0137 108.9029 108.0388 107.4028 109.9274 109.5167 104.7327 110.2426 110.0535 111.3123 111.2174 109.2187 122.2973 121.6978 115.999 108.3435 111.2925 110.6902 109.5069 110.5944 106.4164 120.4209 120.4066 119.1724 111.7681 107.7843 102.8417 111.6556 111.8225 110.5698 125.0557 109.8054 125.1324 120.3041 119.0199 120.6706 120.5741 119.4944 119.9312 120.1832 119.8512 119.9654 119.9467 120.0127 120.0403 119.8193 120.1232 120.0574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 15 23 23 23 22 22 16 16 16 39 39 39 12 12 39 39 19 19 19 42 42 42 17 17 42 42 23 23 23 48 48 48 20 20 48 48 13 13 13 14 14 14 29 29 29 11 11 11 14 14 14 29 29 29 11 11 11 13 13 13 29 29 29 10 10 10 30 30 30 31 31 31 7 7 11 11 32 32 3 3 3 7 7 7 5 5 5 8 8 8 24 24 24 25 25 25 22 22 25 25 22 22 24 24 21 21 51 51 21 21 52 52 24 24 53 53 25 25 54 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 15 15 18 18 18 22 22 22 23 23 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 23 23 23 23 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 2 12 43 44 45 21 49 50 6 9 11 15 32 11 15 32 3 17 3 17 16 40 41 16 40 41 5 20 5 20 19 46 47 19 46 47 4 6 4 6 12 30 31 12 30 31 12 30 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 15 32 7 15 32 7 15 32 1 2 1 2 1 2 8 40 41 8 40 41 9 46 47 9 46 47 4 49 50 4 49 50 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 0.5106 -177.7816 178.9955 59.1597 -61.3776 -90.0287 33.0228 149.8671 -4.0039 176.8775 -109.0643 129.0651 11.3092 72.1927 -49.6779 -167.4338 0.6615 -179.5797 179.4106 -0.8306 82.5227 -158.2074 -39.3324 -94.4089 24.861 143.736 -2.623 176.506 174.2703 -6.6006 -173.4448 66.1049 -52.0219 7.1555 -113.2947 128.5785 178.8293 -0.2885 -1.7973 179.085 -172.2418 66.8116 -50.5106 64.1569 -56.7897 -174.1119 -54.8734 -175.8201 66.8578 58.0593 178.4332 -62.1174 -177.6715 -57.2975 62.1519 -59.24 61.134 -179.4166 175.9977 -64.5451 56.8356 53.2895 172.7468 -65.8726 -65.0886 54.3686 175.7493 62.211 -176.2504 -57.1118 -176.0441 -54.5055 64.633 -60.0861 61.4525 -179.4089 -163.5219 18.2393 72.705 -105.5337 -46.6736 135.0877 106.9674 -13.1648 -132.2451 -72.7991 167.0687 47.9884 -7.0616 114.4937 -128.5435 173.8037 -64.641 52.3218 88.6034 -32.2215 -156.7073 -91.4454 147.7297 23.244 -179.8792 -0.7241 0.169 179.324 179.8764 0.0844 -0.1718 -179.9637 -0.1162 -179.9335 -179.2571 0.9255 0.1211 179.9269 179.9121 -0.282 0.0635 -179.8221 179.8807 -0.0049 -0.0656 179.82 -179.8714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.21979999999974 AuxInfo=1/0/N:13,14,18,28,26,27,24,25,11,20,17,22,10,21,12,19,16,15,23,8,9,7,5,3,2,6,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:55OO1O1OO1O1NNNCCCCCC3C3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s11;s10;s10;s1s2s12;s3s7;s8s16;s1;s5s8;s9s19;;s4s21;s4s6s9;s21;s21;s24;s25;s26s27;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s7;s17;s17;s8;s18;s18;s18;s20;s20;s9;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2735217 0.0654211 0.0602539 -18.73995 -14.04944 -14.03062 -14.02082 -10.04670 -10.02650 -10.02333 -10.00370 -9.95953 -9.95559 -9.95497 -9.94970 -9.94785 -9.91147 -9.90432 -9.90391 -9.90336 -9.90296 -9.90193 -9.90063 -9.89829 -9.87836 -9.86792 -1.03367 -1.02951 -1.00083 -0.97831 -0.95216 -0.94771 -0.86757 -0.85654 -0.84631 -0.78557 -0.74149 -0.71570 -0.70489 -0.69100 -0.67874 -0.66305 -0.64978 -0.62570 -0.61292 -0.58956 -0.56386 -0.55078 -0.54542 -0.53423 -0.52849 -0.51526 -0.50639 -0.50506 -0.48723 -0.47308 -0.46599 -0.44998 -0.44639 -0.43811 -0.43791 -0.43068 -0.42195 -0.41644 -0.41316 -0.41203 -0.40511 -0.39835 -0.39128 -0.39001 -0.38528 -0.37770 -0.37570 -0.37020 -0.36532 -0.36430 -0.36204 -0.35676 -0.35342 -0.34435 -0.34090 -0.33690 -0.33151 -0.33099 -0.31647 -0.31353 -0.31053 -0.30727 -0.29500 -0.28505 -0.28149 -0.28051 -0.26216 -0.25695 -0.25513 -0.24466 -0.24148 -0.23993 -0.22844 -0.22588 -0.22187 -0.21593 -0.20712 -0.04490 -0.04247 -0.04027 -0.03503 -0.02438 -0.00746 0.04069 0.05239 0.05791 0.07197 0.08185 0.08718 0.09384 0.09859 0.10064 0.10473 0.10767 0.10875 0.11242 0.11966 0.12168 0.12677 0.12816 0.12987 0.13386 0.13944 0.14413 0.14497 0.14569 0.14947 0.15512 0.15954 0.16226 0.16566 0.16809 0.16916 0.17118 0.17508 0.17760 0.18739 0.18975 0.19201 0.19571 0.20156 0.20596 0.21099 0.22181 0.22557 0.22732 0.22943 0.23069 0.24137 0.24749 0.24847 0.25591 0.25972 0.26479 0.27060 0.27459 0.27671 0.27950 0.28392 0.28960 0.29408 0.29767 0.30434 0.31172 0.31422 0.31728 0.32053 0.32452 0.32634 0.33097 0.33985 0.34567 0.34946 0.35159 0.35566 0.35836 0.36224 0.36774 0.37418 0.37728 0.38165 0.38455 0.38902 0.39508 0.39784 0.40115 0.40552 0.41875 0.42469 0.43007 0.43305 0.44008 0.44692 0.45455 0.45908 0.46929 0.47603 0.47856 0.48775 0.49593 0.50411 0.50631 0.51758 0.52398 0.52831 0.53711 0.54306 0.54627 0.55395 0.58861 0.59209 0.60278 0.60888 0.61222 0.61993 0.62168 0.63307 0.64267 0.64590 0.66979 0.68317 0.69339 0.69748 0.70034 0.70388 0.71810 0.73553 0.73792 0.75261 0.76404 0.77915 0.78889 0.80585 0.81285 0.81757 0.82630 0.83551 0.83928 0.84408 0.84924 0.85339 0.85988 0.86924 0.88493 0.89067 0.90136 0.90445 0.91624 0.92507 0.93843 0.95000 0.96017 0.97329 0.98257 0.98782 0.99228 1.00525 1.01385 1.02462 1.03069 1.03639 1.04958 1.05919 1.06132 1.06833 1.08489 1.09184 1.09847 1.10318 1.11293 1.12116 1.12466 1.14243 1.15459 1.17179 1.18531 1.19485 1.21150 1.21559 1.24213 1.25058 1.27386 1.28373 1.30485 1.33166 1.33574 1.36074 1.42854 1.44750 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-0.00085 0.00038 0.00275 0.00120 -0.00001 0.00187 0.00000 -0.00034 0.00000 0.00000 0.00000 -0.00012 0.00014 -0.00010 0.00000 -0.00285 0.00007 -0.00028 0.00011 -0.00580 0.00000 0.00045 -0.00073 0.00163 0.00014 0.00372 -0.00390 -0.00777 0.00015 -0.00094 -0.00201 0.00227 0.00517 0.00052 -0.00400 0.00117 -0.00827 0.00861 0.01641 -0.00065 0.05544 -0.00944 0.01242 -0.00436 0.00388 0.01547 -0.07331 0.01908 0.00356 0.00484 -0.00823 -0.00050 -0.02515 0.03880 0.01660 -0.01961 0.03173 -0.08265 -0.01868 0.01551 -0.04003 0.03728 0.00392 -0.00321 0.03204 -0.00120 -0.00244 -0.01626 -0.00157 -0.12119 0.11820 0.00050 0.00133 -0.00003 0.00001 0.00025 0.00010 0.01255 -0.03063 -0.01095 0.02597 -0.00121 -0.00473 0.00077 0.00889 -0.00152 0.00105 0.00901 -0.00535 0.00120 -0.00297 0.00107 -0.01443 -0.00525 0.00176 -0.02478 0.02471 -0.01021 0.04890 0.09577 0.47646 0.37838 0.16891 -0.42183 -0.06849 0.09161 -0.04797 -0.00034 0.01295 -0.15100 0.10092 -0.46162 -0.13266 -0.06988 -0.16658 0.14147 0.09497 -0.55798 -0.07283 0.07567 0.04132 0.00632 0.23249 0.15660 -0.00466 0.01759 0.03070 0.07166 0.04642 -0.04914 0.09899 0.04960 0.06974 0.27371 -0.44756 0.35146 -0.47083 -0.54305 -0.25726 0.13342 -0.73475 -0.27712 0.19434 -0.02210 0.17548 0.03281 0.12275 -0.14786 0.32875 -0.07438 -0.13685 -0.13521 -0.06241 0.24661 -0.04674 0.18293 0.05113 0.18315 -0.28417 0.10053 0.17163 -0.32031 0.11428 0.03951 0.50055 0.26945 0.19199 -0.94430 -2.80042 0.03839 -0.12815 -0.09705 0.02623 -0.50549 -0.14043 0.67514 0.69344 0.11867 0.05959 0.07086 -0.11904 -0.13418 -0.16289 -0.01185 -0.06823 0.05519 0.00940 0.14438 0.13655 0.04347 0.12417 -0.07317 0.00423 0.10920 0.11830 -0.10076 0.21534 -0.11689 -0.05317 -0.69113 1.03029 -1.29290 0.11905 -2.52571 1.54490 -0.63088 -1.62255 -0.67809 -0.06118 -0.58502 0.16076 0.23241 -0.37936 0.10687 0.05054 -0.09455 0.36733 0.15182 0.08753 0.29702 -0.35838 0.00357 -0.12541 0.25825 -0.12859 -0.21908 0.03056 -0.07787 -0.12019 0.04131 -0.03640 0.20086 -0.04984 -0.02515 -0.07723 -0.04260 -0.12694 0.55752 0.32240 -0.22590 -0.57546 -0.35466 0.57320 -0.39464 -0.31382 -0.15676 -0.59847 -0.33062 -0.44702 0.20920 -0.17416 0.30518 0.46587 0.11921 0.03462 0.26216 0.24952 -0.23731 0.33478 1.17205 1.17832 -0.64434 0.46192 -1.95222 -0.13655 1.07194 -0.62766 0.33971 0.34966 0.31502 -0.64318 2.57397 0.81621 0.22174 1.01308 0.67162 0.47735 -0.09039 -0.53462 -2.12175 -0.13731 -0.11468 0.05547 -0.04355 0.08749 0.05238 0.13389 0.29834 -0.08412 0.03893 0.00716 -0.00415 -0.00718 0.00011 0.10495 -0.00236 -0.00730 0.00455 0.00666 -0.09395 0.00009 0.00024 0.04361 -0.00132 -0.01816 0.00408 -0.03427 -0.00116 -0.00274 0.00078 0.00004 0.01487 0.01363 0.00141 -0.00034 0.00000 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -0.3291 0.2490 -0.2307 0.4728 -159.4965 -163.9260 -155.6794 -7.8018 3.2302 -0.6481 0.2041 -4.2254 4.0212 -7.8018 3.2302 -0.6481 -67.8088 -135.4705 57.5901 36.9371 107.1551 79.2485 -13.0330 -40.8893 3.8243 -30.9421 -18084.2244 -1839.7176 -3252.4476 114.5943 -655.5523 403.0273 -176.1239 -273.8328 -113.9356 -3233.9040 -3215.7475 -848.0930 95.1622 -61.9031 94.8828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.21979999999974 AuxInfo=1/0/N:13,14,18,28,26,27,24,25,11,20,17,22,10,21,12,19,16,15,23,8,9,7,5,3,2,6,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:55OO1O1OO1O1NNNCCCCCC3C3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s11;s10;s10;s1s2s12;s3s7;s8s16;s1;s5s8;s9s19;;s4s21;s4s6s9;s21;s21;s24;s25;s26s27;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s7;s17;s17;s8;s18;s18;s18;s20;s20;s9;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2888649 0.0560526 0.0545592 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= 309 310 310 310 311 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 24753 NPrTT= 125919 LenC2= 17998 LenP2D= 52966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.11D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 309 309 309 309 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1353.51518142472 -1353.34208367167 0.173097753048 -1353.94621425166 -0.604130579985 -1353.96475351153 -0.018539259876 -1354.14068347777 -0.175929966233 -1354.15188994612 -0.011206468348 -1354.15357229866 -0.001682352543 -1354.15379947609 -0.000227177433 -1354.15381961454 -0.000020138445 -1354.15392988358 -0.000110269039 -1354.15393240162 -0.000002518040 -1354.15393104876 0.000001352852 -1354.15393313575 -0.000002086986 -1354.15393322163 -0.000000085884 -1354.15393322459 -0.000000002957 -1354.15393322475 -0.000000000154 -1354.15393322477 -0.000000000023 -1354.15393322486 -0.000000000096 -1354.15393322 18 1.348935976654e+03 -8.347903091261e+03 3.053166779043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29494095e-01 9.79759209e-02 -9.07759850e-02 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012509367 -0.013352107 -0.005871750 0.047883564 0.047307779 0.020694833 -0.051489578 -0.050734556 -0.008572253 -0.010032179 0.015531742 -0.002101121 -0.006774173 0.060524462 0.034603925 0.017547505 -0.060773414 -0.005582897 -0.001373171 0.000295699 -0.006770830 0.002255635 0.004615258 0.005192223 0.000207168 -0.015293542 0.011001679 0.003745290 0.001895003 -0.001067448 0.001761504 0.002965214 -0.006427011 -0.002496362 -0.004553129 0.009984525 0.002610538 -0.000428490 -0.002158954 0.001055070 -0.008569369 0.005555270 -0.036729866 -0.049349836 -0.026178487 0.044089245 0.047969195 0.015144622 0.004751167 -0.002000668 0.011472453 -0.006310120 -0.001666336 0.003404394 0.002811259 -0.064418653 -0.028339422 0.000633108 -0.000919294 -0.019229308 0.005265086 0.003371205 -0.010350735 0.007679442 0.007133837 -0.004921192 -0.033439380 0.055974698 -0.007969136 -0.001146422 -0.010420578 -0.005976897 0.001017272 0.005564593 -0.000234861 -0.001596452 -0.008921975 0.002791303 0.001844555 0.008007347 0.007325545 0.001649499 -0.003072626 0.010154189 -0.004416087 0.002081381 0.000036213 -0.001022466 -0.001935551 -0.000115142 0.001187234 -0.000632254 0.001587642 0.015761579 0.014107048 0.002238928 0.005032875 0.005888823 0.000400386 0.001564699 -0.004433190 -0.005245730 -0.007063294 0.002292560 0.000600739 0.001757460 -0.002969149 -0.006599638 -0.000056754 -0.001454177 0.000489366 -0.007309156 0.004929263 -0.000507665 0.001083744 -0.006035901 0.002018717 -0.001225313 0.007163740 -0.006122672 -0.002270110 -0.001784094 -0.009430553 0.004402782 -0.002044496 -0.005949703 -0.003579818 0.003727273 0.004598555 -0.002144781 0.007311209 0.001900738 0.001713685 0.002625512 0.004758638 -0.001021953 0.010759357 0.004005076 0.001822549 -0.002044197 0.006191654 0.004485583 -0.002277763 -0.002209106 -0.000340192 0.000227997 0.001672165 0.005151503 -0.004687248 0.003416107 0.000773613 0.000557915 -0.000629489 0.000841972 0.004666429 -0.002284699 -0.000292277 -0.004602805 0.001332938 0.001304213 0.003140753 0.003502114 0.000948875 -0.001259894 0.004771762 0.064418653 0.015928164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1354.18325525505 -1354.18328733145 -0.000032076401 -1354.18328712472 0.000000206729 -1354.18328744222 -0.000000317506 -1354.18328748470 -0.000000042477 -1354.18328749328 -0.000000008577 -1354.18328749369 -0.000000000411 -1354.18328749373 -0.000000000043 -1354.18328749374 -0.000000000008 -1354.18328749 9 1.347757973709e+03 -8.229956640581e+03 2.994898872838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815843 -18.794561 -18.769378 -18.769369 -18.743275 -18.740689 -14.063223 -14.030913 -14.027940 -10.042316 -10.034732 -10.034590 -10.007938 -9.966799 -9.961632 -9.957515 -9.956483 -9.953358 -9.915058 -9.908483 -9.907973 -9.907644 -9.906415 -9.903891 -9.903729 -9.903299 -9.881743 -9.872919 -1.017105 -1.001248 -0.982471 -0.952276 -0.939364 -0.920646 -0.877110 -0.858476 -0.852111 -0.777881 -0.741307 -0.718103 -0.704211 -0.694407 -0.674488 -0.667272 -0.650026 -0.622374 -0.609170 -0.595119 -0.570995 -0.548780 -0.547420 -0.541032 -0.532201 -0.524624 -0.508344 -0.503099 -0.482379 -0.468531 -0.458920 -0.453960 -0.444234 -0.439924 -0.436594 -0.432971 -0.429428 -0.415804 -0.413386 -0.410596 -0.405949 -0.392743 -0.388490 -0.387379 -0.386223 -0.376706 -0.374114 -0.370650 -0.368404 -0.363419 -0.358143 -0.354507 -0.346695 -0.344556 -0.342378 -0.334152 -0.332027 -0.325307 -0.314441 -0.312539 -0.310251 -0.306469 -0.292999 -0.286812 -0.282196 -0.280285 -0.264808 -0.260672 -0.247452 -0.244745 -0.236772 -0.228601 -0.226603 -0.223958 -0.222385 -0.221205 -0.207484 -0.057399 -0.053281 -0.047772 -0.038134 -0.037318 -0.004839 0.028792 0.033980 0.051867 0.068166 0.077804 0.087617 0.089705 0.093766 0.097599 0.102942 0.107826 0.110015 0.110417 0.117780 0.122717 0.123857 0.126574 0.129116 0.131601 0.138224 0.142434 0.145352 0.146099 0.148840 0.154420 0.157558 0.160949 0.161421 0.163286 0.167683 0.171482 0.172729 0.183333 0.184383 0.186294 0.187302 0.190700 0.192431 0.201683 0.205199 0.212167 0.223023 0.226881 0.229370 0.230337 0.234637 0.237506 0.245476 0.250017 0.255968 0.258658 0.260815 0.267910 0.271205 0.280890 0.282874 0.283369 0.286482 0.291836 0.296492 0.302980 0.309831 0.317448 0.318908 0.321375 0.326539 0.327273 0.335462 0.337327 0.342604 0.347947 0.350155 0.355077 0.356297 0.358769 0.363745 0.369415 0.376216 0.381396 0.381635 0.388909 0.392005 0.395272 0.401304 0.407142 0.414891 0.424899 0.426573 0.432601 0.436903 0.444171 0.450140 0.455402 0.461008 0.469057 0.477300 0.479823 0.491731 0.494838 0.497867 0.499824 0.508123 0.514603 0.519728 0.531211 0.532096 0.561993 0.588264 0.601858 0.603890 0.608820 0.612131 0.618235 0.625870 0.630262 0.651606 0.662050 0.664158 0.676631 0.682975 0.698444 0.714384 0.721998 0.724062 0.737786 0.749299 0.750479 0.768211 0.775993 0.785405 0.795460 0.804695 0.819327 0.830303 0.834087 0.836237 0.839894 0.850762 0.856573 0.875879 0.877880 0.884762 0.897721 0.905313 0.914786 0.927738 0.941941 0.960402 0.962393 0.972450 0.979012 0.990391 0.993876 1.004566 1.019150 1.032015 1.036287 1.040175 1.047933 1.055097 1.066949 1.073232 1.076275 1.089636 1.093469 1.106694 1.109080 1.113112 1.119543 1.131912 1.152260 1.158615 1.182140 1.195287 1.211171 1.237139 1.250302 1.257208 1.266025 1.272872 1.296393 1.320989 1.327027 1.376907 1.433108 1.451236 1.484823 1.487247 1.528822 1.645020 1.668272 1.679317 1.704455 1.728305 1.748017 22.297476 22.364911 22.391487 22.405772 22.429213 22.499827 22.521627 22.539514 22.553020 22.577624 22.579727 22.596421 22.623424 22.644971 22.653841 22.660216 22.671988 22.679493 22.774979 31.459889 31.480878 31.503454 41.500750 41.523063 41.527046 41.536710 41.544272 41.558296 29.115905 29.116208 29.117700 29.117051 29.117826 29.117677 22.045536 22.045152 22.044722 15.959377 15.955882 15.957637 15.957796 15.956991 15.956811 15.956971 15.958455 15.958015 15.955454 15.956286 15.955153 15.955977 15.955942 15.957611 15.959295 15.954802 15.956984 15.956839 2.487355 2.396567 2.422056 2.458851 2.818637 2.746494 2.149981 2.094035 2.101216 1.502546 1.466493 1.564299 1.570019 1.629596 1.607673 1.694207 1.625028 1.701490 1.337031 1.519006 1.673364 1.636402 1.428605 1.688338 1.530196 1.518863 1.561981 1.415141 1.597262 1.452743 1.147968 1.259462 1.533047 1.287607 1.479231 1.480345 1.554606 1.359540 1.112577 1.504922 1.911040 1.528691 1.368620 1.812861 1.505575 1.379065 1.234852 1.857481 1.434066 1.345563 1.724823 1.863809 1.528383 1.334957 1.708192 1.380199 1.125253 1.109163 1.319825 2.020504 1.469975 1.702014 1.625935 1.427257 1.314636 1.161759 2.267712 2.070571 2.270407 2.286707 2.383794 1.886747 1.183404 2.113811 2.047670 1.707646 2.331188 2.108307 2.319126 1.541312 1.378560 2.169564 2.383359 1.342151 2.016143 1.868732 1.759994 1.200231 1.484027 1.254982 1.368945 1.271492 1.477303 1.364599 1.380470 1.492373 1.426811 1.129462 1.522986 1.330992 1.442735 1.258069 1.236044 1.429011 1.641378 1.450802 1.615353 1.230872 1.256524 1.309399 1.333546 1.419074 1.255431 1.327092 1.377695 1.639363 1.593889 1.457469 1.417231 1.698515 1.375649 1.458813 1.401080 1.543514 0.999394 1.238265 1.257552 1.825729 1.672324 1.664458 1.413698 1.614453 1.217040 1.554259 1.584871 1.542175 1.753366 1.564642 1.616501 1.269669 1.942576 1.939634 1.631067 1.476882 1.649929 1.486485 1.923150 1.463452 1.594634 1.997765 1.686612 1.775492 1.982064 1.807536 2.169846 1.659441 1.995590 1.835075 1.730553 1.788621 2.169369 2.076490 1.789128 1.672508 2.047382 2.189538 1.766077 1.841688 1.892879 1.942143 1.881129 2.167999 1.857341 2.330078 2.250724 2.711808 2.227137 2.168454 2.410960 2.347436 2.564994 2.279758 2.154653 2.459170 2.772862 2.325160 2.579066 2.226997 2.367182 2.064169 1.989489 2.300841 2.198284 2.336609 2.319758 2.573973 2.798440 2.218158 2.346109 2.411861 2.056914 2.289016 2.265895 2.265972 2.495203 2.751935 2.532461 2.593145 2.550476 2.595712 2.514797 2.595604 2.581016 2.731674 2.796013 2.673098 2.797073 2.728394 2.849583 2.691304 2.652724 2.769938 2.874429 2.661893 2.821959 2.920033 2.919308 2.927642 2.779479 2.890135 2.936638 2.880896 2.948471 2.862260 2.928116 2.933907 2.835315 2.908431 3.004355 2.727012 2.608045 2.758600 2.698960 2.690767 2.665259 2.744472 2.681602 2.701890 2.907607 2.674437 2.714086 2.694871 2.713982 2.844030 2.686691 2.673568 2.780533 2.811978 2.957656 2.849049 2.859713 3.028676 2.825635 2.851273 2.707712 2.981319 2.956006 3.332971 3.562995 3.014878 3.182387 3.789648 5.104746 5.134992 5.149018 5.183622 5.311651 5.205283 57.409168 57.397063 57.407970 57.407938 57.405551 57.390762 57.409899 57.410342 57.406492 57.386382 57.387895 57.398340 57.406564 57.396511 57.386703 57.388710 57.395406 57.372707 57.381218 80.073294 80.074111 80.073722 105.849050 105.845410 105.845317 105.841590 105.845323 105.844729 1.347757973709D+03 PT17955S 2018-04-21T09:39:56.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13237 0.85929 0.95265 0.87076 1.09570 1.20634 1.13645 0.25485 0.41009 0.33240 1.13245 0.85921 0.97505 0.82621 1.19947 1.07546 1.13875 0.35817 0.27185 0.36069 1.13242 0.85927 0.96783 0.84158 1.17150 1.20812 1.03966 0.29579 0.34589 0.37874 1.13233 0.85935 0.94821 0.87534 1.01461 1.16021 1.26987 0.19975 0.33218 0.46549 1.13240 0.85929 0.96512 0.84722 1.12858 1.12730 1.16704 0.40454 0.27698 0.35298 1.13242 0.85928 0.96757 0.83676 1.24614 1.08507 1.09285 0.40053 0.24582 0.40158 1.15919 0.83111 0.82375 0.73315 0.97174 0.96922 1.16408 0.16123 0.10283 0.48172 1.15918 0.83114 0.82595 0.70311 1.11034 0.98945 1.00718 0.39725 0.13631 0.20924 1.15922 0.83113 0.82879 0.72664 0.92411 0.97300 1.19386 0.09273 0.16125 0.46505 1.17433 0.81415 0.72495 0.53456 0.89612 0.86377 0.85266 0.08766 0.01597 -0.00417 1.17431 0.81413 0.72558 0.63604 0.92525 0.88882 0.84616 0.24309 0.13784 0.05066 1.17430 0.81401 0.72643 0.64107 0.82422 0.90326 0.88264 0.05641 0.10102 0.04046 1.17423 0.81427 0.72562 0.69618 0.92276 0.90934 0.88698 0.24246 0.20690 0.16698 1.17420 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259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13241 0.85927 0.95297 0.89024 1.11436 1.11706 1.18254 0.30333 0.31375 0.39642 1.13254 0.85915 0.97772 0.85285 1.14998 1.15535 1.06948 0.37818 0.40232 0.25032 1.13252 0.85919 0.97160 0.86313 1.07544 1.25835 1.04307 0.29893 0.41843 0.35688 1.13241 0.85930 0.95072 0.89221 1.08276 1.08842 1.24159 0.30664 0.28146 0.44804 1.13250 0.85923 0.96705 0.87638 1.25414 1.07315 1.05599 0.44774 0.30782 0.33654 1.13251 0.85922 0.96962 0.86017 1.18466 1.14341 1.05830 0.40298 0.36577 0.33588 1.15916 0.83112 0.82437 0.72180 1.03782 0.95854 1.11858 0.25423 0.07554 0.39273 1.15916 0.83115 0.82525 0.70199 0.99899 1.03650 1.07551 0.17837 0.22459 0.31448 1.15906 0.83127 0.82112 0.68593 1.02702 1.00740 1.10621 0.20522 0.20257 0.32489 1.17435 0.81416 0.72512 0.54247 0.87692 0.87794 0.84942 0.05739 0.06350 0.00497 1.17434 0.81413 0.72663 0.64103 0.91843 0.88116 0.84826 0.18631 0.13804 0.07403 1.17429 0.81401 0.72830 0.62956 0.88890 0.85333 0.87712 0.12583 0.04264 0.03328 1.17427 0.81430 0.72428 0.70479 0.90676 0.89939 0.89320 0.21881 0.19808 0.19041 1.17425 0.81433 0.72326 0.70528 0.87794 0.91538 0.91457 0.16017 0.21963 0.22904 1.17466 0.81381 0.80502 0.26921 0.76758 0.79590 0.86544 0.10138 0.11936 0.09083 1.17456 0.81415 0.79197 0.23276 0.84679 0.85764 0.77454 0.06379 0.07747 0.13093 1.17428 0.81418 0.72984 0.70080 0.79348 0.95577 0.90526 0.04351 0.24131 0.16379 1.17437 0.81432 0.75205 0.67300 0.94488 0.83269 0.85115 0.18783 0.13618 0.13218 1.17454 0.81414 0.79058 0.24486 0.86964 0.81428 0.79512 0.07324 0.06816 0.10376 1.17423 0.81426 0.72900 0.66685 0.86701 0.85151 0.95052 0.11645 0.11621 0.17453 1.17440 0.81404 0.75896 0.36618 0.84759 0.89902 0.84050 -0.01200 -0.15727 0.00018 1.17440 0.81408 0.74228 0.71427 0.72872 0.95304 0.91145 0.05727 0.22148 0.16178 1.17451 0.81438 0.80095 0.13028 0.84005 0.81024 0.82206 0.08333 0.08484 0.12195 1.17441 0.81403 0.75527 0.56279 0.85384 0.90206 0.84965 0.11017 0.13070 0.21591 1.17441 0.81406 0.75501 0.54485 0.85818 0.91270 0.83438 0.14337 0.20786 0.14050 1.17442 0.81415 0.75597 0.52025 0.85561 0.91318 0.83477 0.10441 0.15495 0.10049 1.17442 0.81416 0.75585 0.52006 0.85497 0.90131 0.84775 0.10626 0.06186 0.18935 1.17443 0.81417 0.75686 0.53082 0.86534 0.89148 0.84157 0.18428 0.01794 0.15634 0.51668 0.28183 0.51030 0.26751 0.51244 0.27995 0.50416 0.20624 0.51146 0.27311 0.51096 0.27326 0.50994 0.28243 0.51098 0.28086 0.50961 0.22578 0.51003 0.28841 0.47280 0.15543 0.50899 0.23616 0.50593 0.22921 0.49265 0.18324 0.51286 0.25128 0.50972 0.24771 0.50970 0.24484 0.50619 0.23082 0.50613 0.23655 0.47454 0.15700 0.50829 0.24917 0.51523 0.26490 0.51162 0.21743 0.51582 0.25111 0.51592 0.25718 0.51603 0.25730 0.51591 0.25542 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.262351 -0.227886 -0.277532 -0.283548 -0.310542 -0.312515 -0.373891 -0.345976 -0.370695 0.013758 -0.402346 -0.167243 -0.724271 -0.733858 0.196804 0.235396 -0.522221 -0.498668 0.251687 -0.460575 0.468406 -0.478755 0.317413 -0.368824 -0.385343 -0.228192 -0.225995 -0.233248 0.201492 0.222194 0.207609 0.289597 0.215427 0.215778 0.207631 0.208163 0.264617 0.201562 0.371767 0.254854 0.264855 0.324111 0.235868 0.242563 0.245458 0.262991 0.257326 0.368465 0.242542 0.219878 0.270956 0.233070 0.226900 0.226670 0.228667 0.00000 -2.21146729e-02 1.88081325e-01 6.89737618e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0562 0.4781 0.1753 0.5123 -163.3525 -146.1272 -170.6097 -14.8489 3.3019 -1.9757 -3.3227 13.9025 -10.5799 -14.8489 3.3019 -1.9757 113.7821 -86.3859 -30.4049 9.5930 125.8836 118.9803 12.2899 -28.3812 18.9931 -8.8634 -20491.1614 -2372.2063 -2330.2696 -1077.3983 -28.6200 -116.1270 -22.5995 -138.0441 -94.3776 -3668.6693 -3784.3795 -779.7092 187.5025 -163.9902 50.2985 0 -1354.1832875 4.196E-9 1.298E-5 -2.4703222,10.3362049,-7.8658827,-11.039831,2.4548627,-1.4689077 C01 [X(C19H27N3O6)] -0.0221147 0.1880813 0.0689738 @ 0.000008379 0.000001324 0.000000539 0.000000186 0.000000305 0.000000620 0.000002177 -0.000005283 -0.000014233 -0.000013971 -0.000010393 -0.000006928 -0.000000985 -0.000005256 0.000015125 -0.000008744 0.000005666 0.000001303 -0.000037456 0.000044377 -0.000033202 -0.000004915 0.000006281 0.000020108 0.000006357 0.000002503 0.000000053 0.000012960 0.000022855 -0.000009301 0.000004962 0.000026098 -0.000028249 0.000050448 -0.000064499 0.000029110 -0.000018045 -0.000009076 0.000008538 0.000020639 -0.000036791 0.000001327 -0.000034067 0.000018988 0.000002696 -0.000009617 -0.000003714 0.000033447 0.000014288 -0.000011858 -0.000012967 -0.000006980 0.000005630 0.000005625 -0.000001159 0.000012520 -0.000039471 -0.000010737 -0.000021319 0.000029922 -0.000004524 -0.000000528 -0.000007280 0.000010662 0.000006378 -0.000000077 0.000020619 0.000002898 0.000014810 0.000001185 0.000010436 -0.000004342 -0.000003297 -0.000001007 0.000000847 0.000001766 -0.000001725 0.000000593 -0.000000172 0.000001268 0.000002311 0.000000313 0.000001851 0.000001177 0.000006242 -0.000006547 0.000006412 0.000000347 -0.000010175 0.000004396 -0.000003103 -0.000007206 0.000001547 -0.000000336 0.000005027 0.000002762 0.000003434 -0.000001698 -0.000003184 0.000004559 -0.000002231 0.000001370 0.000007397 -0.000005631 -0.000005124 -0.000004943 0.000009796 -0.000000135 -0.000016873 -0.000000366 -0.000001878 -0.000008727 0.000002442 0.000004541 0.000011323 -0.000008222 -0.000016831 -0.000002181 0.000005598 0.000002524 -0.000004738 0.000001150 0.000006978 0.000005848 -0.000000504 -0.000000709 -0.000000128 -0.000001567 -0.000002404 -0.000002076 -0.000000814 -0.000003927 0.000000803 0.000001451 -0.000003003 0.000003305 0.000008350 -0.000003473 -0.000001882 0.000000742 -0.000005180 0.000002778 0.000002533 -0.000006810 -0.000000911 -0.000005708 0.000006200 0.000005032 0.000005482 -0.000003853 -0.000002948 -0.000001014 0.000004605 -0.000000815 0.000000880 0.000001788 -0.000000202 0.000002521 0.000001576 -0.000001477 0.000003450 -0.000000662 -0.000000003 0.000004333 0.000000372 366.21979999999974 AuxInfo=1/0/N:13,14,18,28,26,27,24,25,11,20,17,22,10,21,12,19,16,15,23,8,9,7,5,3,2,6,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:55OO1O1OO1O1NNNCCCCCC3C3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s11;s10;s10;s1s2s12;s3s7;s8s16;s1;s5s8;s9s19;;s4s21;s4s6s9;s21;s21;s24;s25;s26s27;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s7;s17;s17;s8;s18;s18;s18;s20;s20;s9;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000297818 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H27N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.21979999999974 0 1 AuxInfo=1/0/N:13,14,18,28,26,27,24,25,11,20,17,22,10,21,12,19,16,15,23,8,9,7,5,3,2,6,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:55OO1O1OO1O1NNNCCCCCC3C3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s11;s10;s10;s1s2s12;s3s7;s8s16;s1;s5s8;s9s19;;s4s21;s4s6s9;s21;s21;s24;s25;s26s27;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s7;s17;s17;s8;s18;s18;s18;s20;s20;s9;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15366.inp" -scrdir="/scratch/" chk=000297818-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297818 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000058 0.074624 0.023301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.359153e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2533.1164996941 334 780 334 105 105 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 55 55 55 1.00e+00 60 F C19H27N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.21979999999974 AuxInfo=1/0/N:13,14,18,28,26,27,24,25,11,20,17,22,10,21,12,19,16,15,23,8,9,7,5,3,2,6,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:55OO1O1OO1O1NNNCCCCCC3C3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s11;s10;s10;s1s2s12;s3s7;s8s16;s1;s5s8;s9s19;;s4s21;s4s6s9;s21;s21;s24;s25;s26s27;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s7;s17;s17;s8;s18;s18;s18;s20;s20;s9;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2888649 0.0560526 0.0545592 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= 24753 NPrTT= 125919 LenC2= 17998 LenP2D= 52966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.11D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 309 309 309 309 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1353.54238542731 -1353.20942481892 0.332960608388 -1353.94627359027 -0.736848771352 -1353.97268169265 -0.026408102384 -1354.15847148407 -0.185789791416 -1354.17967627523 -0.021204791162 -1354.18292412271 -0.003247847472 -1354.18325503804 -0.000330915332 -1354.18329367175 -0.000038633717 -1354.18324069194 0.000052979814 -1354.18323874936 0.000001942581 -1354.18324206136 -0.000003311997 -1354.18324379025 -0.000001728898 -1354.18324390693 -0.000000116677 -1354.18324391183 -0.000000004898 -1354.18324391232 -0.000000000488 -1354.18324391235 -0.000000000030 -1354.18324391237 -0.000000000026 -1354.18324391 18 1.347758343735e+03 -8.229957236495e+03 2.994899149153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 939524096 MDV= 939294735 LenX= 939294735 LenY= 939182738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523208 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 3.96D+02 7.18D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 2.30D+02 3.25D+00. 165 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 5.72D-01 8.36D-02. 165 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 3.12D-04 1.30D-03. 103 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 3.41D-08 2.08D-05. 11 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 4.11D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 1.16D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 777 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.143 -3.631 245.666 15.580 -2.670 197.022 424.247 -17.550 488.818 54.861 -22.480 325.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8313.100S 2018-04-21T10:14:49.000+02:00 -18.81584 -18.79457 -18.76936 -18.76936 -18.74328 -18.74070 -14.06323 -14.03091 -14.02794 -10.04233 -10.03473 -10.03459 -10.00794 -9.96680 -9.96164 -9.95750 -9.95648 -9.95336 -9.91504 -9.90847 -9.90796 -9.90763 -9.90641 -9.90388 -9.90372 -9.90329 -9.88174 -9.87292 -1.01710 -1.00125 -0.98247 -0.95228 -0.93936 -0.92065 -0.87711 -0.85848 -0.85211 -0.77787 -0.74130 -0.71810 -0.70421 -0.69441 -0.67448 -0.66727 -0.65002 -0.62237 -0.60917 -0.59512 -0.57100 -0.54878 -0.54741 -0.54103 -0.53220 -0.52462 -0.50834 -0.50310 -0.48238 -0.46853 -0.45891 -0.45396 -0.44423 -0.43992 -0.43659 -0.43297 -0.42943 -0.41580 -0.41338 -0.41059 -0.40595 -0.39275 -0.38849 -0.38738 -0.38622 -0.37671 -0.37411 -0.37065 -0.36840 -0.36342 -0.35814 -0.35451 -0.34669 -0.34456 -0.34238 -0.33415 -0.33203 -0.32530 -0.31444 -0.31254 -0.31025 -0.30647 -0.29300 -0.28681 -0.28219 -0.28028 -0.26481 -0.26067 -0.24745 -0.24475 -0.23677 -0.22860 -0.22660 -0.22396 -0.22239 -0.22120 -0.20749 -0.05740 -0.05328 -0.04777 -0.03813 -0.03732 -0.00485 0.02879 0.03398 0.05187 0.06817 0.07780 0.08762 0.08970 0.09377 0.09762 0.10295 0.10783 0.11003 0.11041 0.11778 0.12273 0.12386 0.12657 0.12912 0.13160 0.13823 0.14244 0.14535 0.14610 0.14884 0.15443 0.15756 0.16095 0.16142 0.16328 0.16769 0.17148 0.17273 0.18332 0.18439 0.18629 0.18731 0.19070 0.19243 0.20170 0.20520 0.21218 0.22303 0.22688 0.22938 0.23033 0.23465 0.23752 0.24548 0.25003 0.25595 0.25867 0.26083 0.26792 0.27123 0.28092 0.28288 0.28338 0.28648 0.29184 0.29649 0.30301 0.30983 0.31746 0.31892 0.32140 0.32652 0.32727 0.33547 0.33733 0.34262 0.34797 0.35016 0.35507 0.35632 0.35875 0.36374 0.36940 0.37622 0.38140 0.38165 0.38890 0.39200 0.39528 0.40138 0.40717 0.41490 0.42491 0.42659 0.43261 0.43691 0.44419 0.45015 0.45541 0.46101 0.46904 0.47730 0.47984 0.49174 0.49486 0.49790 0.49984 0.50816 0.51461 0.51976 0.53123 0.53210 0.56196 0.58825 0.60187 0.60390 0.60883 0.61216 0.61823 0.62587 0.63028 0.65161 0.66206 0.66414 0.67662 0.68297 0.69844 0.71438 0.72200 0.72407 0.73781 0.74931 0.75048 0.76821 0.77598 0.78542 0.79545 0.80471 0.81932 0.83030 0.83408 0.83623 0.83990 0.85075 0.85657 0.87588 0.87787 0.88478 0.89772 0.90532 0.91479 0.92773 0.94194 0.96040 0.96240 0.97246 0.97902 0.99038 0.99387 1.00456 1.01910 1.03198 1.03628 1.04018 1.04793 1.05510 1.06694 1.07324 1.07627 1.08964 1.09347 1.10669 1.10910 1.11312 1.11954 1.13192 1.15226 1.15862 1.18215 1.19529 1.21118 1.23713 1.25031 1.25720 1.26602 1.27288 1.29639 1.32098 1.32703 1.37689 1.43312 1.45125 1.48483 1.48726 1.52884 1.64502 1.66828 1.67933 1.70446 1.72830 1.74799 22.29749 22.36491 22.39149 22.40578 22.42921 22.49982 22.52164 22.53952 22.55304 22.57762 22.57973 22.59643 22.62343 22.64497 22.65385 22.66022 22.67200 22.67950 22.77499 31.45988 31.48088 31.50346 41.50075 41.52307 41.52704 41.53672 41.54427 41.55828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.262328 -0.227874 -0.277552 -0.283500 -0.310567 -0.312425 -0.374155 -0.346039 -0.370738 0.013759 -0.402192 -0.166850 -0.724281 -0.733945 0.196712 0.235526 -0.522211 -0.498700 0.251751 -0.460622 0.468620 -0.478721 0.317205 -0.368988 -0.385346 -0.228174 -0.225955 -0.233333 0.201466 0.222107 0.207550 0.289488 0.215422 0.215775 0.207632 0.208189 0.264604 0.201575 0.371805 0.254869 0.264867 0.324139 0.235881 0.242563 0.245457 0.263015 0.257338 0.368465 0.242518 0.219865 0.271020 0.233074 0.226880 0.226660 0.228701 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N N C C C C C C C C C C C C C C C C C C C -0.262328 -0.227874 -0.277552 -0.283500 -0.310567 -0.312425 -0.002350 -0.021899 -0.002273 0.215225 0.027465 0.122638 -0.085452 -0.059577 0.196712 0.235526 -0.002475 0.225200 0.251751 0.059731 0.468620 -0.016338 0.317205 -0.097967 -0.152272 -0.001293 0.000705 -0.004632 0.00000 2.35082686e-02 1.99974934e-01 9.10227997e-03 2.85143140e+02 -3.63073302e+00 2.45666108e+02 1.55801245e+01 -2.67046269e+00 1.97021785e+02 -12.9710 -3.3891 -0.0004 0.0006 0.0008 3.1605 6.0870 7.7135 13.5879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.9077 7.2931 12.6642 19.2200 30.4509 35.5382 39.3022 49.4320 59.5600 67.2860 77.2414 79.8011 84.7456 90.1612 100.0968 103.0552 131.6089 151.7546 171.4738 175.3103 192.5847 209.6803 217.5446 223.4311 240.7364 243.8444 254.2345 267.4657 291.8742 312.9032 328.7550 332.7508 367.2777 389.9710 403.6844 411.5702 413.5395 451.4979 470.1528 499.9141 530.6251 550.3632 578.4148 581.2313 599.9324 617.2467 622.2997 654.8845 665.6241 679.1265 699.7608 700.9330 705.8544 741.2195 751.9331 760.8926 815.7386 815.7853 829.2402 847.3587 858.7458 861.5682 895.9615 923.7625 929.6082 935.7189 948.1664 955.7468 960.2161 972.8783 981.7457 984.3706 986.0820 990.4035 994.7767 1000.5681 1011.3992 1027.1295 1046.0819 1091.1089 1100.9452 1113.0840 1129.7376 1135.2475 1150.0327 1152.7409 1171.3045 1173.1657 1178.3077 1189.3221 1204.2707 1213.1063 1221.8709 1224.5357 1231.9565 1239.9809 1255.4432 1265.2648 1278.4284 1301.9720 1321.5371 1327.2817 1330.8478 1336.8739 1340.3667 1341.2270 1353.5940 1381.4374 1385.6327 1398.9437 1422.3872 1440.6454 1442.3266 1452.9360 1454.1788 1460.7967 1464.1510 1470.2664 1472.6914 1473.5336 1476.9096 1482.8749 1484.8530 1498.5845 1505.1410 1523.2748 1594.6787 1601.3101 1614.7701 1627.4753 1644.6823 1650.4055 2963.3881 2966.7141 2968.5765 2970.8156 2975.8745 3006.8133 3007.5187 3027.5508 3034.4614 3038.5147 3056.8359 3059.5213 3066.4754 3070.8797 3076.9523 3108.1280 3109.8070 3118.9517 3119.3476 3126.8203 3139.4856 3150.6359 3152.9133 3164.1595 3408.4917 3511.1074 3551.8598 4.5149 4.9431 5.5288 5.3763 4.2083 6.6674 5.2111 3.5449 5.4889 4.4722 5.2334 4.7009 4.6099 3.0354 1.1883 5.0627 3.6673 3.8204 4.5083 3.8586 4.5109 1.9472 2.6730 2.2455 1.3152 5.9313 3.5006 3.3682 5.2915 5.0757 3.8223 3.0464 2.4863 2.4042 2.8192 2.3844 3.3277 2.9416 3.7339 3.2201 2.8925 2.6730 1.6541 3.8371 4.3496 6.4249 4.9686 1.1386 4.3103 4.5943 5.9064 4.9943 2.1112 1.2311 4.7304 2.4273 3.3157 3.3774 2.7493 3.3236 1.2493 2.7531 4.1205 1.2455 3.9981 1.5152 2.5831 1.4950 2.5505 2.7798 1.5362 2.1573 2.2915 4.3626 2.8036 1.3423 2.4198 2.2207 5.1341 1.5211 2.9405 1.2806 2.2866 3.6359 1.4485 4.8856 2.2734 1.0540 1.8416 1.1237 1.4160 1.3030 2.8433 1.4804 1.3762 1.1616 1.7328 1.3471 1.6428 1.3144 1.4875 1.5114 1.2549 1.3844 1.3478 1.4387 1.3688 1.2058 7.9687 1.2056 1.1850 1.1356 2.1727 1.0501 1.0852 1.2012 1.0505 1.0596 1.7481 1.0918 1.1335 1.0564 2.2514 1.0471 2.1188 1.8092 6.0997 6.7008 6.0595 6.1341 8.7856 9.1366 1.0607 1.0393 1.0635 1.0530 1.0580 1.0295 1.0990 1.0624 1.0587 1.0971 1.0884 1.0988 1.0985 1.0991 1.0997 1.1071 1.1047 1.1022 1.0863 1.0874 1.0921 1.0963 1.1050 1.1016 1.0806 1.0776 1.0786 0.0001 0.0002 0.0005 0.0012 0.0023 0.0050 0.0047 0.0051 0.0115 0.0119 0.0184 0.0176 0.0195 0.0145 0.0070 0.0317 0.0374 0.0518 0.0781 0.0699 0.0986 0.0504 0.0745 0.0660 0.0449 0.2078 0.1333 0.1420 0.2656 0.2928 0.2434 0.1987 0.1976 0.2154 0.2707 0.2380 0.3353 0.3533 0.4863 0.4741 0.4798 0.4770 0.3261 0.7638 0.9224 1.4422 1.1337 0.2877 1.1252 1.2485 1.7040 1.4457 0.6197 0.3985 1.5758 0.8280 1.3000 1.3243 1.1139 1.4060 0.5428 1.2041 1.9489 0.6262 2.0357 0.7817 1.3683 0.8046 1.3855 1.5502 0.8724 1.2316 1.3128 2.5213 1.6346 0.7918 1.4584 1.3803 3.3101 1.0670 2.0999 0.9348 1.7195 2.7609 1.1287 3.8250 1.8376 0.8547 1.5065 0.9365 1.2099 1.1298 2.5010 1.3079 1.2306 1.0523 1.6091 1.2706 1.5819 1.3127 1.5306 1.5687 1.3095 1.4578 1.4266 1.5249 1.4776 1.3558 9.0143 1.3902 1.4126 1.3886 2.6631 1.3061 1.3521 1.5102 1.3268 1.3495 2.2337 1.3967 1.4568 1.3686 2.9246 1.3854 2.8280 2.4734 9.1391 10.1235 9.3090 9.5726 14.0019 14.6627 5.4882 5.3897 5.5219 5.4756 5.5203 5.4840 5.8568 5.7375 5.7437 5.9677 5.9922 6.0599 6.0859 6.1070 6.1346 6.3016 6.2948 6.3175 6.2278 6.2639 6.3422 6.4119 6.4719 6.4983 7.3970 7.8268 8.0170 0.0444 0.0398 0.0370 0.0767 0.3860 1.6362 0.7130 0.9500 0.5732 4.2663 2.7770 4.0589 8.6968 3.9608 0.1659 17.4072 10.4600 5.5247 1.9967 3.2081 0.0973 0.9108 4.5993 9.8770 1.9573 20.7384 7.7055 9.4218 3.7017 12.9098 9.1588 7.3798 20.7656 0.9870 0.0519 0.9789 8.1748 18.8220 7.0477 5.6894 50.4403 25.6156 80.5703 0.5431 19.8251 1.2075 5.1555 132.7890 8.9978 5.0923 19.4411 3.0796 62.9395 195.2123 21.2485 40.1585 0.4863 16.3665 0.9449 8.7774 0.3003 5.7635 36.8227 3.7796 5.3176 6.9350 21.9696 2.2432 86.2356 1.4721 13.8721 2.7491 77.3046 2.3995 70.2173 1.2262 4.9011 3.9327 31.2287 9.7479 3.2511 1.0384 7.0781 260.7285 14.1063 139.7265 23.6903 0.1379 10.8505 1.6992 27.4493 34.7083 24.5075 35.0132 7.5380 14.6150 57.7389 45.0608 20.1273 17.3459 53.8664 64.7243 2.7825 5.6029 24.1644 9.6329 15.4594 20.5329 0.6858 25.3549 18.8164 59.9249 9.5077 14.0571 14.5521 36.6059 15.1230 10.4591 452.7510 92.4563 172.7193 3.9969 37.1840 20.0405 29.8419 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