Gaussian 09 GINC-KIMIK2122 CBGUSER 000140775 EM64L-G09RevD.01 13-Jul-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 308.20359999999977 0 1 AuxInfo=1/0/N:17,18,19,20,23,24,11,12,13,14,21,22,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:54OOO1O1NNC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;s7s8;s5;s5;s6;s6;s1s3s9;s2s4s10;s11;s12;s13;s14;s1;s2;s21;s22;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12641.inp" -scrdir="/scratch/" chk=000140775.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 000140775 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 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 21 16 22 15 16 7 11 12 8 13 14 9 10 9 10 15 16 17 25 26 18 27 28 19 29 30 20 31 32 33 34 35 36 37 38 39 40 41 42 43 44 23 45 46 24 47 48 49 50 51 52 53 54 1.3835 1.4316 1.3836 1.4315 1.2679 1.2678 1.3058 1.4637 1.4639 1.3206 1.4561 1.456 1.3459 1.4292 1.4199 1.334 1.4451 1.4452 1.5165 1.0963 1.0955 1.5167 1.0959 1.0958 1.5166 1.0954 1.0963 1.5167 1.0958 1.0962 1.0949 1.0954 1.0949 1.0948 1.0954 1.0949 1.0949 1.0954 1.0948 1.0954 1.0949 1.0949 1.5139 1.0952 1.0953 1.5138 1.0953 1.0954 1.0935 1.095 1.0949 1.0934 1.0951 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|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 A96 A97 A98 15 16 7 7 11 8 8 13 5 5 9 6 6 9 7 7 8 7 7 8 5 5 5 17 17 25 5 5 5 18 18 27 6 6 6 19 19 29 6 6 6 20 20 31 1 1 3 2 2 4 11 11 11 33 33 34 12 12 12 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43 1 1 1 23 23 45 2 2 2 24 24 47 21 21 21 49 49 50 22 22 22 52 52 53 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 11 12 12 13 14 14 9 10 10 9 10 10 8 15 15 8 16 16 17 25 26 25 26 26 18 27 28 27 28 28 19 29 30 29 30 30 20 31 32 31 32 32 3 9 9 4 10 10 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 23 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 118.3305 118.3246 121.5705 121.5934 115.7946 121.0706 121.1007 116.7663 141.2614 128.7347 90.0039 128.2611 140.854 90.8849 89.5168 135.987 134.496 89.5944 133.9871 136.4184 110.147 111.3939 110.5005 108.0371 110.256 106.417 110.143 111.7097 110.2008 109.1396 109.6187 105.9315 110.1456 110.7331 111.3139 110.232 107.9947 106.3228 110.1433 110.4341 111.6233 109.6161 109.0522 105.8705 121.1534 108.8275 130.0191 121.1613 108.8248 130.0139 110.0623 111.1796 112.0347 108.0058 107.4098 107.9842 110.0487 111.1862 112.0338 107.9818 107.4398 107.9862 110.0383 111.2041 112.0898 107.9875 107.3622 107.9901 111.2155 110.028 112.085 107.952 108.0015 107.3897 109.0099 109.2779 109.2589 109.9483 109.928 109.4001 109.0091 109.2869 109.2604 109.9448 109.9221 109.3999 110.972 110.5649 110.5788 108.8868 108.8881 106.8366 110.984 110.5702 110.5798 108.8834 108.8837 106.825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 15 22 22 16 16 16 11 11 12 12 7 7 7 12 12 12 7 7 7 11 11 11 13 13 14 14 8 8 8 14 14 14 8 8 8 13 13 13 5 5 10 10 5 5 9 9 6 6 10 10 6 6 9 9 7 7 8 8 7 7 8 8 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 45 45 45 46 46 46 2 2 2 47 47 47 48 48 48 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 21 21 21 16 16 22 22 22 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 9 23 45 46 4 10 24 47 48 9 10 9 10 17 25 26 17 25 26 18 27 28 18 27 28 9 10 9 10 19 29 30 19 29 30 20 31 32 20 31 32 8 15 8 15 8 16 8 16 7 15 7 15 7 16 7 16 1 3 1 3 2 4 2 4 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 0.007 -179.9874 179.9971 -59.8183 59.8486 -0.007 -179.9908 -179.9992 -59.8139 59.8591 47.7793 -132.1688 -120.0568 59.9951 59.0979 178.9626 -62.9676 -132.4006 -12.5359 105.534 59.1003 -179.4377 -61.9664 -109.3983 12.0636 129.5349 -132.0888 47.8337 60.0792 -119.9983 59.1016 -63.0883 178.8604 -132.5605 105.2495 -12.8017 59.103 -62.1129 -179.6037 -109.2311 129.553 12.0622 -179.9435 -0.0819 0.016 179.8777 179.9505 0.0423 -0.017 -179.9253 179.9339 0.0687 -0.0171 -179.8824 -179.923 -0.0187 0.0161 179.9204 30.1897 -149.804 -150.0042 30.0021 -150.1474 29.8707 29.9857 -149.9962 175.3749 55.743 -65.1897 53.4975 -66.1343 172.9329 -62.4151 177.953 57.0203 176.1107 56.5134 -64.4259 53.1299 -66.4673 172.5934 -62.4751 177.9277 56.9884 175.0616 55.4526 -65.5434 -62.4528 177.9383 56.9422 53.3102 -66.2987 172.7052 56.2374 175.8025 -64.7779 177.9405 -62.4944 56.9252 -66.578 52.9871 172.4067 -179.9711 -59.036 59.0829 60.2585 -178.8065 -60.6875 -60.2361 60.6989 178.8179 -179.974 -59.0317 59.0769 60.2472 -178.8106 -60.7019 -60.2412 60.701 178.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18512 LenP2D= 56291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.94D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00350 0.00434 0.00538 0.00545 0.00549 0.00579 0.00583 0.00597 0.00791 0.00862 0.00929 0.01103 0.01231 0.01420 0.01476 0.01653 0.01870 0.01894 0.01934 0.02136 0.02384 0.02662 0.02892 0.04348 0.04421 0.04475 0.04539 0.05059 0.05227 0.05381 0.05438 0.05474 0.05529 0.05541 0.05546 0.05559 0.05568 0.05609 0.05622 0.05655 0.05663 0.05666 0.05780 0.05810 0.05814 0.05818 0.05881 0.05918 0.06038 0.06742 0.09202 0.09345 0.09394 0.09483 0.11213 0.11272 0.12189 0.12745 0.12820 0.13265 0.13540 0.13594 0.14884 0.15647 0.15891 0.15965 0.15988 0.15992 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16009 0.16016 0.16026 0.16041 0.16127 0.16247 0.19287 0.21008 0.21797 0.21920 0.22032 0.22046 0.22109 0.22667 0.24034 0.24214 0.24570 0.24700 0.24833 0.24955 0.25015 0.25051 0.25940 0.28070 0.30491 0.30674 0.30782 0.30929 0.30975 0.31417 0.33315 0.33761 0.33939 0.34022 0.34080 0.34094 0.34110 0.34130 0.34169 0.34180 0.34182 0.34198 0.34200 0.34209 0.34212 0.34223 0.34231 0.34234 0.34241 0.34248 0.34248 0.34252 0.34256 0.34257 0.34263 0.34301 0.34317 0.34349 0.34417 0.34472 0.34551 0.35942 0.36800 0.37072 0.37618 0.38425 0.38778 0.40692 0.40760 0.43086 0.45823 0.47238 0.48491 0.53980 0.61498 0.70226 0.74843 0.77002 0.95642 1.08068 1.25498 RFO step: Lambda=-9.91436035D-08. 1 2 3 0.00138293 0.00000123 0.00000000 0.00000114 0.00000074 0.00000074 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 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 A96 A97 A98 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 2.70632 2.80946 2.70632 2.80941 2.41351 2.41345 2.53815 2.82110 2.82299 2.53822 2.82097 2.82296 2.79550 2.80759 2.80745 2.79562 2.70360 2.70355 2.91676 2.08739 2.07640 2.91141 2.09179 2.07651 2.91660 2.07643 2.08746 2.91146 2.07652 2.09173 2.08866 2.08928 2.08607 2.08798 2.08960 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1.88512 1.88633 1.89367 1.90906 1.96170 1.91418 1.88816 1.88162 1.90729 1.91427 1.95559 1.92724 1.88504 1.88627 1.89364 1.96177 1.90898 1.91419 1.88815 1.90732 1.88158 1.86544 1.89685 1.90334 1.95685 1.96031 1.87983 1.86540 1.89678 1.90343 1.95662 1.96048 1.87991 1.91602 1.94019 1.93616 1.88723 1.88938 1.89342 1.91605 1.94011 1.93613 1.88728 1.88936 1.89349 0.00506 3.09870 3.13263 -1.03526 1.00953 0.00535 3.09918 3.12790 -1.04032 1.00457 0.00683 -2.92592 3.00657 0.07382 1.46004 -2.71225 -0.66097 -1.55190 0.55900 2.61028 1.80422 -2.35962 -0.29467 -1.46853 0.65081 2.71576 -2.92684 0.00622 0.07311 3.00616 1.46217 -0.65886 -2.71001 -1.54996 2.61219 0.56104 1.80382 -0.29513 -2.36008 -1.46873 2.71551 0.65055 -2.88497 0.53931 0.10461 -2.75430 2.88634 -0.50910 -0.10505 2.78270 2.88655 -0.50776 -0.10505 2.78382 -2.88520 0.54043 0.10460 -2.75295 -0.06059 3.02806 -2.81654 0.27211 -2.81633 0.27253 -0.06216 3.02669 3.09763 1.00434 -1.10856 1.02331 -1.06998 3.10031 -1.07554 3.11436 1.00146 3.05769 0.96010 -1.16530 0.97899 -1.11861 3.03918 -1.11775 3.06784 0.94244 3.09767 1.00442 -1.10861 -1.07549 3.11445 1.00142 1.02324 -1.07001 3.10015 0.96075 3.05834 -1.16475 3.06859 -1.11701 0.94309 -1.11790 0.97968 3.03979 3.12409 -1.07180 1.03665 1.04729 3.13459 -1.04015 -1.07238 1.01492 3.12337 3.12359 -1.07227 1.03619 1.04705 3.13437 -1.04035 -1.07268 1.01464 3.12311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.005447 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.613434e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 21 16 22 15 16 7 11 12 8 13 14 9 10 9 10 15 16 17 25 26 18 27 28 19 29 30 20 31 32 33 34 35 36 37 38 39 40 41 42 43 44 23 45 46 24 47 48 49 50 51 52 53 54 1.4321 1.4867 1.4321 1.4867 1.2772 1.2771 1.3431 1.4929 1.4939 1.3432 1.4928 1.4938 1.4793 1.4857 1.4856 1.4794 1.4307 1.4307 1.5435 1.1046 1.0988 1.5407 1.1069 1.0988 1.5434 1.0988 1.1046 1.5407 1.0988 1.1069 1.1053 1.1056 1.1039 1.1049 1.1058 1.1021 1.1053 1.1056 1.1039 1.1058 1.1049 1.1021 1.5279 1.1052 1.1054 1.5279 1.1052 1.1053 1.1056 1.1046 1.104 1.1056 1.1046 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A96 A97 A98 15 16 7 7 11 8 8 13 5 5 9 6 6 9 7 7 8 7 7 8 5 5 5 17 17 25 5 5 5 18 18 27 6 6 6 19 19 29 6 6 6 20 20 31 1 1 3 2 2 4 11 11 11 33 33 34 12 12 12 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43 1 1 1 23 23 45 2 2 2 24 24 47 21 21 21 49 49 50 22 22 22 52 52 53 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 11 12 12 13 14 14 9 10 10 9 10 10 8 15 15 8 16 16 17 25 26 25 26 26 18 27 28 27 28 28 19 29 30 29 30 30 20 31 32 31 32 32 3 9 9 4 10 10 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 23 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 114.8485 114.8594 122.2832 123.312 113.9585 122.287 123.308 113.9605 133.853 133.1306 92.3603 133.1272 133.8591 92.3608 87.3261 138.392 132.2076 87.321 132.187 138.394 111.5476 106.959 108.8701 110.5141 109.9606 108.9022 112.176 106.7224 109.2784 110.7258 108.4115 109.4936 111.5622 108.8692 106.9573 109.9513 110.5152 108.8982 112.1878 109.2848 106.7161 108.3962 110.7214 109.5021 118.6109 113.987 127.3339 118.6127 113.9882 127.3319 109.6889 112.0378 110.4172 108.0106 108.0755 108.4972 109.3758 112.3889 109.6679 108.1896 107.8122 109.2903 109.6794 112.0505 110.4228 108.005 108.0705 108.4983 112.4033 109.3713 109.667 108.1868 109.2872 107.8083 106.8821 108.6799 109.0554 112.124 112.3126 107.7059 106.8799 108.6738 109.0613 112.1058 112.3269 107.7121 109.7797 111.1624 110.9406 108.1287 108.2525 108.4832 109.7835 111.155 110.9368 108.1324 108.2501 108.4895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 15 15 15 22 22 16 16 16 11 11 12 12 7 7 7 12 12 12 7 7 7 11 11 11 13 13 14 14 8 8 8 14 14 14 8 8 8 13 13 13 5 5 10 10 5 5 9 9 6 6 10 10 6 6 9 9 7 7 8 8 7 7 8 8 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 45 45 45 46 46 46 2 2 2 47 47 47 48 48 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 15 21 21 21 16 16 22 22 22 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 9 23 45 46 4 10 24 47 48 9 10 9 10 17 25 26 17 25 26 18 27 28 18 27 28 9 10 9 10 19 29 30 19 29 30 20 31 32 20 31 32 8 15 8 15 8 16 8 16 7 15 7 15 7 16 7 16 1 3 1 3 2 4 2 4 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 0.2821 177.5003 179.5199 -59.2777 57.8796 0.2942 177.5314 179.1586 -59.6655 57.4991 0.3838 -167.6488 172.2508 4.2181 83.6128 -155.4356 -37.9098 -88.9538 31.9979 149.5236 103.3752 -135.1917 -16.883 -84.1452 37.2878 155.5966 -167.7451 0.3167 4.139 172.2008 83.787 -37.7327 -155.2524 -88.7947 149.6856 32.1659 103.3576 -16.8933 -135.2119 -84.1469 155.6022 37.2836 -165.2875 30.9229 6.0013 -157.7883 165.3663 -29.2052 -6.0268 159.4017 165.3877 -29.1054 -6.0271 159.4798 -165.3083 30.9965 6.0011 -157.6942 -3.5148 173.4136 -161.3993 15.5291 -161.3892 15.5603 -3.6289 173.3206 177.4897 57.5476 -63.5093 58.6353 -61.3068 177.6362 -61.6222 178.4357 57.3787 175.2064 55.0241 -66.756 56.0989 -64.0834 174.1365 -64.0332 175.7844 54.0044 177.497 57.5601 -63.5107 -61.6128 178.4503 57.3796 58.6346 -61.3023 177.6269 55.0771 175.2622 -66.7081 175.8426 -63.9723 54.0574 -64.0271 56.158 174.1877 179.0027 -61.4072 59.399 60.0107 179.6008 -59.5931 -61.4366 58.1534 178.9596 178.969 -61.4385 59.3681 59.9963 179.5888 -59.6046 -61.4563 58.1362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 AuxInfo=1/0/N:17,18,19,20,23,24,11,12,13,14,21,22,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:54OOO1O1NNC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;s7s8;s5;s5;s6;s6;s1s3s9;s2s4s10;s11;s12;s13;s14;s1;s2;s21;s22;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3048806 0.1777866 0.1456651 -14.02378 -9.99651 -9.99641 -9.95085 -9.94937 -9.93584 -9.93572 -9.93282 -9.93052 -9.93000 -9.92768 -9.88350 -9.88326 -9.88279 -9.88104 -9.88090 -9.88069 -9.88004 -9.87836 -0.98935 -0.98893 -0.91311 -0.89807 -0.89655 -0.89195 -0.83759 -0.71181 -0.71060 -0.70353 -0.69875 -0.68953 -0.67229 -0.64239 -0.61251 -0.60335 -0.59238 -0.57251 -0.57167 -0.55479 -0.52511 -0.49761 -0.49059 -0.47501 -0.46790 -0.46681 -0.45631 -0.43915 -0.42875 -0.42783 -0.42614 -0.41715 -0.40287 -0.39843 -0.39240 -0.38023 -0.37319 -0.37179 -0.36914 -0.35883 -0.35684 -0.35071 -0.34979 -0.34805 -0.34366 -0.34354 -0.33662 -0.33359 -0.33217 -0.33087 -0.32762 -0.32209 -0.32159 -0.31426 -0.31043 -0.30227 -0.29955 -0.29578 -0.28602 -0.27625 -0.27427 -0.23086 -0.22918 -0.22300 -0.20159 -0.19526 -0.17636 -0.14246 -0.09791 -0.04040 0.01871 0.07130 0.07475 0.08054 0.08155 0.09081 0.09233 0.09357 0.09971 0.10269 0.10303 0.10772 0.11390 0.11749 0.11994 0.12865 0.12968 0.13290 0.13623 0.14450 0.15177 0.15373 0.15725 0.16108 0.16351 0.16491 0.16811 0.17312 0.17411 0.17778 0.18057 0.18590 0.18653 0.18709 0.19095 0.19171 0.19691 0.19881 0.19937 0.20110 0.20185 0.20557 0.20624 0.21014 0.21520 0.22036 0.22402 0.23122 0.23843 0.23953 0.24550 0.25194 0.25457 0.25810 0.26337 0.27885 0.28190 0.28582 0.28984 0.29294 0.29450 0.30216 0.30383 0.30702 0.31625 0.31981 0.32277 0.32604 0.33237 0.33514 0.33933 0.34515 0.35798 0.36192 0.37224 0.37425 0.38523 0.39169 0.39237 0.39962 0.40418 0.40547 0.42989 0.43264 0.43607 0.43659 0.44079 0.45049 0.45420 0.46545 0.47497 0.47684 0.48748 0.48991 0.50245 0.50326 0.50418 0.51782 0.53455 0.54255 0.55117 0.55283 0.58710 0.59808 0.63660 0.64193 0.66377 0.69525 0.71731 0.72306 0.74950 0.76345 0.77895 0.78202 0.78715 0.79308 0.81604 0.82906 0.83992 0.84212 0.85067 0.86190 0.87403 0.88513 0.88852 0.89396 0.89620 0.89827 0.90298 0.92823 0.93492 0.94019 0.96336 0.96482 0.97465 0.98117 1.00398 1.01302 1.01808 1.02912 1.04284 1.04894 1.05479 1.06306 1.06651 1.06835 1.07602 1.07987 1.08940 1.09584 1.10486 1.10679 1.11060 1.11619 1.12525 1.13217 1.14523 1.14910 1.15165 1.16338 1.16449 1.17223 1.18086 1.19234 1.21474 1.22083 1.22923 1.25699 1.27697 1.29982 1.30089 1.32496 1.34376 1.38527 1.40140 1.44873 1.53173 1.69079 1.73266 1.73607 1.80842 1.81017 22.31948 22.50578 22.51029 22.53359 22.54064 22.54176 22.54931 22.56592 22.62161 22.62876 22.63819 22.63833 22.64741 22.66468 22.66856 22.67687 22.71787 22.96552 31.55973 31.63448 41.54242 41.54784 41.60556 41.60643 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 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-0.15825 -0.19997 -0.11047 0.34741 0.43280 -0.01637 0.25792 0.19606 -0.20261 0.07696 0.08732 -0.13153 -0.01187 -0.05281 0.10121 0.10500 0.15003 -0.14977 -0.09764 0.05883 0.03194 0.17012 0.04062 0.07090 0.23253 -0.25340 0.26403 0.09316 -0.08154 -0.02730 -0.02540 -0.13318 0.19200 0.01919 -0.06025 -0.14552 -0.09989 -0.06123 -0.03113 -0.05460 -0.24402 0.21512 0.04576 0.40930 0.23609 -0.33150 -0.08932 -0.16280 0.19062 -0.28536 -0.51331 0.36394 -0.27219 -0.20278 0.03930 -0.10520 0.00448 -0.04780 0.01276 0.01471 0.07129 -0.22304 -0.13119 0.01840 0.02639 -0.04275 -0.07541 -0.09081 -0.10424 -0.20159 -0.17756 -0.12009 0.07779 0.42166 -0.30033 -0.01156 -0.22238 -0.64801 -0.38051 0.35038 0.38313 -0.08300 0.42455 -0.00867 0.01285 -0.44674 0.06691 -0.26006 -0.68845 -0.38663 0.11885 0.01473 -0.37113 -0.03101 -0.12701 0.15552 -0.55974 0.39371 1.39874 0.04799 -1.36210 0.33215 0.53974 0.45637 0.54684 0.00213 -0.33453 -0.27847 0.10662 -0.34150 -0.14312 -0.17497 0.32369 -0.10740 -0.15590 0.01450 0.01523 0.00296 0.08571 0.04666 -0.00613 0.00014 0.07865 -0.13700 0.11410 -0.08305 0.17228 0.03131 0.07101 0.06472 0.00248 0.00795 -0.02587 -0.02082 -0.00308 -0.01863 0.03858 -0.02520 0.06239 -0.07133 -0.00660 0.01381 0.00878 -0.00413 -0.03189 0.02731 -0.06507 -0.10843 -0.01070 -0.02194 -0.02610 -0.01280 0.00709 -0.00851 -0.00329 -0.00198 0.00251 -0.00452 -0.00577 -0.00106 0.00084 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0837 -0.1518 2.2046 2.2114 -128.6054 -144.6487 -142.5689 19.6880 0.0461 0.0290 10.0023 -6.0410 -3.9612 19.6880 0.0461 0.0290 -0.3311 -1.4233 -12.6786 -0.6903 -0.3368 11.4976 -0.3504 -0.5804 24.9572 -30.7489 -5704.6254 -3105.2164 -1641.9411 -149.7704 0.5344 169.6407 -0.1054 0.4125 -0.0023 -1584.9320 -1313.5485 -778.1363 0.7002 0.0134 2.7608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:17,18,19,20,23,24,11,12,13,14,21,22,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:54OOO1O1NNC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;s7s8;s5;s5;s6;s6;s1s3s9;s2s4s10;s11;s12;s13;s14;s1;s2;s21;s22;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2703773 0.1719215 0.1211050 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= 291 291 291 291 291 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18041 LenP2D= 54404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.80D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 291 291 291 291 291 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1112.11612529419 -1112.28399005364 -0.167864759447 -1112.21955808234 0.064431971299 -1110.85895896050 1.360599121835 -1110.85921689948 -0.000257938980 -1111.19643547015 -0.337218570664 -1110.91044250523 0.285992964912 -1100.86437445984 10.046068045390 -1111.56445351262 -10.700079052771 -1112.61912557677 -1.054672064160 -1112.62998268720 -0.010857110420 -1112.70324418279 -0.073261495593 -1112.71172403258 -0.008479849791 -1112.72089849782 -0.009174465237 -1112.72153584396 -0.000637346140 -1112.72165968204 -0.000123838083 -1112.72166829208 -0.000008610036 -1112.72167158421 -0.000003292136 -1112.72167220187 -0.000000617656 -1112.72167222998 -0.000000028115 -1112.72167224104 -0.000000011054 -1112.72167224155 -0.000000000513 -1112.72167224166 -0.000000000110 -1112.72167224169 -0.000000000030 -1112.72167224 24 1.109517534214e+03 -7.233782965941e+03 2.693370826404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211983. IVT= 292858 IEndB= 292858 NGot= 2818572288 MDV= 1798995606 LenX= 1798995606 LenY= 1798905165 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.29299080e-02 -5.97040972e-02 8.67373634e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 7 7 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 1 1 1 -0.001483333 -0.028676864 0.011701461 0.001394317 0.028476509 0.011605229 0.006050826 0.006126361 0.002778751 -0.006219418 -0.006252042 0.002688230 -0.042199538 -0.058877355 -0.009408138 0.032550721 0.041212649 -0.009993866 -0.002253061 -0.037142932 0.005135814 0.011095049 0.063535499 0.004886485 -0.105709137 0.070358442 -0.001291711 0.103045007 -0.084387105 -0.000611241 -0.015344498 0.010045824 -0.002633371 0.022730956 -0.005789720 0.005592122 0.016629509 -0.008118907 -0.004319747 -0.021279132 0.007673651 0.007540198 0.015977859 0.001265003 -0.010729261 -0.015688034 -0.000415964 -0.010343284 0.000689716 0.000468710 -0.011205007 -0.004433560 0.000396847 0.011579085 -0.000154510 -0.000170117 -0.011782992 0.004323293 0.000185625 0.012481410 -0.019274313 0.009309252 -0.000774456 0.019355992 -0.009346657 -0.000760954 0.004393960 -0.007446446 0.002619751 -0.004389037 0.007618700 0.002660101 0.002764736 -0.004465982 0.006984305 -0.008335044 0.006088489 0.000533227 -0.003333995 -0.000874566 -0.007996891 0.008775227 -0.001748267 -0.000067941 0.008547990 -0.006262622 0.000538540 -0.002471359 0.004731674 0.006763050 -0.008916399 0.001774900 -0.000053070 0.003282294 0.001132016 -0.007763719 -0.005345137 -0.001548478 -0.004880478 0.004721083 -0.003393772 -0.000234104 0.001567879 0.006161676 -0.000434882 0.000838139 -0.005171891 0.005723227 -0.005462677 0.002660078 -0.000161073 0.003303148 0.005094660 0.000151887 0.005330234 0.001497844 -0.005062568 -0.004691526 0.003378047 -0.000079029 -0.001625528 -0.006264995 -0.000318236 0.005410335 -0.002648194 -0.000303355 -0.000828870 0.005099221 0.005948369 -0.003322903 -0.005140812 0.000023555 0.000439190 0.008563165 -0.000109476 -0.002343375 0.006205294 -0.006450449 -0.000448491 -0.008555528 -0.000090532 0.002313362 -0.006213310 -0.006416545 -0.005952950 0.003216216 0.000299562 -0.002448650 -0.005537903 -0.003954846 0.001187153 -0.000153532 0.006851137 0.005964631 -0.003239383 0.000296582 0.002423060 0.005412495 -0.003922525 -0.001151192 0.000154497 0.006771669 0.105709137 0.018561087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1112.83738020838 -1112.83788047046 -0.000500262078 -1112.83787813426 0.000002336197 -1112.83788287778 -0.000004743517 -1112.83803901432 -0.000156136542 -1112.83803802121 0.000000993118 -1112.83803961470 -0.000001593493 -1112.83803975380 -0.000000139098 -1112.83803979468 -0.000000040888 -1112.83803979779 -0.000000003104 -1112.83803979806 -0.000000000267 -1112.83803979813 -0.000000000070 -1112.83803980 12 1.107361550497e+03 -7.081911348727e+03 2.618924033691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211983. IVT= 292858 IEndB= 292858 NGot= 2818572288 MDV= 1798995606 LenX= 1798995606 LenY= 1798905165 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= 45150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 -18.774950 -18.774945 -18.718303 -18.718293 -14.051578 -14.051573 -9.997104 -9.997078 -9.975002 -9.974987 -9.939097 -9.939091 -9.925817 -9.925786 -9.924762 -9.924757 -9.901645 -9.901635 -9.890654 -9.890642 -9.887983 -9.887969 -9.881326 -9.881315 -0.966713 -0.966372 -0.893712 -0.889404 -0.886490 -0.882025 -0.793714 -0.697803 -0.695626 -0.690673 -0.687813 -0.687205 -0.669830 -0.637391 -0.598308 -0.593817 -0.578902 -0.574780 -0.573448 -0.550328 -0.529298 -0.489359 -0.480127 -0.476895 -0.463236 -0.446836 -0.442265 -0.421894 -0.416535 -0.415466 -0.409726 -0.401169 -0.398976 -0.391082 -0.380556 -0.378897 -0.373939 -0.370930 -0.363286 -0.359482 -0.349058 -0.347640 -0.345078 -0.342628 -0.341677 -0.338183 -0.336993 -0.332199 -0.331056 -0.327513 -0.321842 -0.318640 -0.313937 -0.306144 -0.305834 -0.305383 -0.302408 -0.296282 -0.292157 -0.275144 -0.272628 -0.261946 -0.226325 -0.226310 -0.200413 -0.196110 -0.191583 -0.147637 -0.059806 -0.045175 0.034686 0.065152 0.065252 0.070321 0.076418 0.083248 0.090371 0.091560 0.093610 0.098517 0.101552 0.103656 0.105884 0.113050 0.114357 0.114420 0.116400 0.119579 0.140301 0.145980 0.147491 0.151693 0.153331 0.154527 0.159291 0.162592 0.164973 0.169237 0.169292 0.171024 0.171936 0.174369 0.178565 0.180771 0.186314 0.188316 0.192756 0.198016 0.200256 0.200936 0.202165 0.207475 0.207832 0.210616 0.213201 0.222802 0.229195 0.230399 0.236866 0.237002 0.243607 0.251641 0.254119 0.255226 0.264428 0.269023 0.276474 0.277762 0.281976 0.284529 0.287313 0.291604 0.293038 0.297124 0.301469 0.311018 0.314218 0.319377 0.321640 0.324694 0.331098 0.332146 0.344059 0.350438 0.362879 0.363485 0.375715 0.383333 0.385707 0.386843 0.399453 0.406002 0.408226 0.417492 0.417878 0.419163 0.425292 0.436559 0.446620 0.448057 0.449123 0.456432 0.463977 0.471685 0.484839 0.486632 0.497760 0.499212 0.518305 0.523604 0.526578 0.551682 0.561186 0.568893 0.580432 0.612292 0.629552 0.633762 0.678229 0.708319 0.719853 0.742272 0.749640 0.754859 0.756494 0.781965 0.811329 0.821085 0.838069 0.856044 0.864865 0.869035 0.876124 0.884220 0.891048 0.894734 0.897156 0.924176 0.927899 0.943168 0.947838 0.956672 0.974991 0.976135 0.996647 0.997526 1.005070 1.008112 1.011785 1.028107 1.044069 1.061186 1.062196 1.071475 1.073185 1.075111 1.076953 1.085778 1.089366 1.093958 1.101232 1.110917 1.111788 1.114210 1.127216 1.133683 1.137531 1.152012 1.163876 1.176315 1.190484 1.213601 1.216043 1.224639 1.229270 1.247349 1.249289 1.269732 1.275879 1.291089 1.302996 1.314552 1.372825 1.394205 1.447266 1.468095 1.477085 1.541287 1.739832 1.754664 1.782696 1.797716 22.300005 22.507880 22.513552 22.517535 22.528556 22.530309 22.553681 22.557520 22.592024 22.609114 22.627015 22.627598 22.631586 22.658358 22.660727 22.665817 22.728646 22.799020 31.502565 31.538360 41.544287 41.549939 41.598654 41.607683 29.116276 29.116292 29.117386 29.117394 22.045647 22.046339 15.955973 15.958465 15.955395 15.955481 15.959942 15.959941 15.957154 15.957149 15.957594 15.957636 15.953599 15.953602 15.957087 15.957087 15.956697 15.956696 15.957071 15.957078 2.444557 2.453738 1.931080 2.460354 2.707773 2.224439 1.572347 1.444702 1.423550 1.528158 1.527497 1.534091 1.517271 1.654078 1.535841 1.663569 1.423969 1.423603 1.455621 1.561574 1.602278 1.492671 1.702439 1.363954 1.445947 1.314231 1.277426 1.215373 1.064395 1.079151 1.223602 1.463157 1.115299 1.364819 1.177389 1.366473 1.761017 1.670059 1.445738 1.272826 1.252986 1.345889 1.137266 1.202306 1.604861 1.377667 1.197025 1.364889 1.222302 1.246901 1.211403 1.248710 1.232030 1.456906 1.393755 1.211727 1.162946 1.270534 1.398392 1.906681 2.011918 1.624500 2.257521 2.250992 2.177651 2.443302 2.075054 1.705630 1.872918 2.143492 2.170116 1.935262 2.060590 2.071591 1.200679 1.090440 1.154949 1.345860 1.148373 1.576739 1.155694 1.138530 1.318369 1.136230 1.231458 1.366550 1.306223 1.750070 1.833389 1.186556 1.095955 1.173011 1.123986 1.418847 1.071977 1.120511 1.202096 1.159171 1.312409 1.172942 1.218035 1.265398 1.081428 1.219498 1.062842 1.253415 1.424997 1.332042 1.266342 1.250546 1.365260 1.673272 1.496002 1.466272 1.198435 1.305536 1.378355 1.442895 1.812973 1.755209 1.769939 1.872678 1.490698 1.532103 1.313824 1.755025 1.450591 1.402357 1.425939 1.409413 1.512494 1.436710 1.426624 1.461084 1.510059 1.589457 1.513345 1.613661 1.771543 1.752487 1.844584 1.499148 1.480376 1.751969 1.995136 1.627929 1.850691 1.725936 2.596564 2.082497 2.242861 1.876756 2.373420 2.668033 2.387708 1.840980 1.726702 2.276968 2.393785 2.359917 2.200571 2.612629 1.557197 2.488398 2.341392 2.042034 3.239625 2.618004 2.662002 1.626150 1.750196 1.742366 1.744824 1.773803 1.765179 2.138451 2.032475 2.257539 2.760208 2.121750 2.765604 2.404256 2.705913 2.551400 2.713655 2.550510 2.489935 2.576643 2.479315 2.633106 2.914553 2.920992 2.825467 2.899049 2.902064 2.720530 2.989960 3.016095 3.035554 2.901780 2.706823 2.996754 3.041615 2.811860 2.914918 2.924767 2.956433 2.753031 2.805788 2.719252 2.946748 2.774327 2.648987 2.599540 2.530500 2.614773 2.634488 2.618597 2.593516 2.639641 2.678789 2.774752 2.678567 2.670605 2.642164 2.680136 2.848295 2.723128 2.647281 2.582165 2.853626 2.849120 2.933096 2.844445 2.887025 3.070595 3.090399 2.807632 2.754897 2.971954 2.996644 2.976226 3.011927 3.095248 2.873788 3.497991 3.497186 4.101462 5.061070 5.000793 5.411149 5.446271 57.417668 57.403497 57.405671 57.409494 57.408464 57.408683 57.408572 57.406994 57.402217 57.386565 57.381109 57.380437 57.379587 57.387807 57.385828 57.393122 57.399405 57.375012 80.069642 80.072148 105.848297 105.848024 105.840662 105.839818 1.107361550497D+03 PT28957.100S 2017-07-13T12:38:03.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13229 0.85938 0.94200 0.88467 1.01266 1.21161 1.23460 0.15907 0.40842 0.42336 1.13229 0.85938 0.94206 0.88479 1.01243 1.21146 1.23484 0.15878 0.40795 0.42365 1.13251 0.85920 0.97001 0.86341 1.26423 1.04315 1.07275 0.44591 0.25182 0.38012 1.13251 0.85920 0.96990 0.86345 1.26440 1.04306 1.07293 0.44622 0.25161 0.38058 1.15900 0.83107 0.81486 0.69667 1.09095 1.01736 1.03219 0.18175 0.04262 0.21056 1.15900 0.83108 0.81381 0.69844 1.09183 1.01369 1.03446 0.18393 0.05069 0.20736 1.17429 0.81358 0.77908 0.30814 0.94456 0.93502 0.74360 0.03917 -0.10380 0.20092 1.17429 0.81356 0.77943 0.29932 0.94577 0.93339 0.74563 0.03321 -0.10973 0.20140 1.17401 0.81379 0.73449 0.41044 0.89386 0.90236 0.93333 -0.03129 -0.09585 0.24227 1.17400 0.81379 0.73425 0.40965 0.89114 0.90711 0.93371 -0.02983 -0.09370 0.24038 1.17427 0.81419 0.73562 0.61540 0.85720 0.95531 0.84433 0.13346 0.18987 0.05714 1.17428 0.81420 0.73571 0.62536 0.97747 0.86315 0.81527 0.20896 0.12693 0.05951 1.17427 0.81419 0.73547 0.61421 0.85968 0.95591 0.84495 0.13372 0.19068 0.05697 1.17427 0.81420 0.73551 0.62408 0.97664 0.86624 0.81685 0.20922 0.12754 0.05984 1.17453 0.81369 0.79043 0.25152 0.85431 0.84574 0.77718 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0.70221 0.97795 0.97987 1.10872 0.06009 0.03627 0.37761 1.15922 0.83101 0.82830 0.70223 0.97796 0.97972 1.10888 0.06001 0.03600 0.37794 1.17456 0.81371 0.77624 0.41947 0.91357 0.87548 0.72162 0.05642 -0.04837 0.16631 1.17456 0.81371 0.77624 0.41952 0.91354 0.87561 0.72149 0.05665 -0.04858 0.16643 1.17415 0.81403 0.72618 0.46633 0.86037 0.83516 0.95650 -0.02868 -0.01519 0.30244 1.17415 0.81403 0.72618 0.46642 0.86031 0.83507 0.95659 -0.02876 -0.01535 0.30276 1.17429 0.81416 0.73314 0.66321 0.74857 0.98343 0.91178 0.07746 0.19061 0.11087 1.17432 0.81417 0.73558 0.65359 0.96037 0.76814 0.90711 0.18709 0.06206 0.11722 1.17429 0.81416 0.73312 0.66328 0.74856 0.98381 0.91151 0.07735 0.19106 0.11046 1.17432 0.81417 0.73558 0.65354 0.96028 0.76818 0.90719 0.18686 0.06217 0.11714 1.17456 0.81385 0.78982 0.24467 0.83354 0.84546 0.78358 0.05864 0.07868 0.17149 1.17456 0.81385 0.78983 0.24464 0.83354 0.84559 0.78347 0.05865 0.07866 0.17145 1.17425 0.81437 0.72583 0.68131 0.91970 0.92861 0.85936 0.21581 0.23014 0.11978 1.17425 0.81437 0.72812 0.67341 0.92349 0.90164 0.88296 0.19944 0.19191 0.16597 1.17425 0.81437 0.72583 0.68124 0.91966 0.92868 0.85933 0.21579 0.23035 0.11964 1.17425 0.81437 0.72812 0.67341 0.92347 0.90182 0.88277 0.19944 0.19225 0.16570 1.17443 0.81422 0.74914 0.58812 0.74867 0.87836 0.94686 0.03720 0.08645 0.18102 1.17443 0.81422 0.74914 0.58811 0.74838 0.87826 0.94725 0.03691 0.08648 0.18128 1.17423 0.81435 0.72542 0.68520 0.89304 0.89756 0.92563 0.16913 0.17739 0.22416 1.17423 0.81435 0.72542 0.68522 0.89284 0.89762 0.92576 0.16883 0.17753 0.22432 0.51688 0.27509 0.50370 0.17159 0.51642 0.28129 0.50466 0.19676 0.50368 0.17144 0.51686 0.27511 0.50466 0.19684 0.51643 0.28133 0.50878 0.27292 0.51063 0.27796 0.50902 0.24607 0.50872 0.27133 0.51121 0.29001 0.50790 0.23449 0.50877 0.27293 0.51064 0.27796 0.50901 0.24616 0.51121 0.29004 0.50871 0.27131 0.50789 0.23450 0.51351 0.26348 0.51345 0.26597 0.51355 0.26368 0.51342 0.26578 0.50797 0.27990 0.50980 0.27284 0.50905 0.26393 0.50798 0.27987 0.50979 0.27281 0.50906 0.26401 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 O O O O N N 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 H H H -0.338231 -0.338302 -0.327993 -0.328004 -0.061256 -0.061257 0.130984 0.130831 -0.091287 -0.091393 -0.407528 -0.379645 -0.407598 -0.379431 0.205700 0.205756 -0.669153 -0.655556 -0.669140 -0.655612 -0.204466 -0.204450 -0.686120 -0.686117 0.208025 0.324711 0.202289 0.298582 0.324880 0.208025 0.298506 0.202236 0.218301 0.211416 0.244919 0.219953 0.198777 0.257615 0.218299 0.211399 0.244833 0.198747 0.219977 0.257611 0.223009 0.220581 0.222776 0.220804 0.212131 0.217363 0.227018 0.212159 0.217397 0.226931 0.00000 -1.29325932e-04 8.33075921e-04 -5.75810176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 0.0021 -1.4636 1.4636 -125.3457 -143.3602 -144.0802 15.0528 0.0105 0.0094 12.2497 -5.7649 -6.4848 15.0528 0.0105 0.0094 0.2957 0.7314 -66.0807 0.0663 0.1186 -1.2450 0.0334 0.1887 -43.5060 -10.7464 -6419.4326 -4235.5288 -1098.3732 -173.7421 1.5505 85.1249 -1.2573 1.6995 -1.4567 -1924.3827 -1306.9254 -896.9194 -0.4865 0.8735 -43.0265 0 -1112.8380398 9.738E-9 2.019E-5 9.1073526,-4.2860345,-4.8213181,11.1914113,0.0078159,0.0069963 C01 [X(C18H30N2O4)] -0.0001293 0.0008331 -0.5758102 @ -0.000025851 0.000020881 0.000006442 0.000036641 -0.000011856 -0.000016796 -0.000006357 0.000014754 -0.000030982 0.000012094 -0.000046552 -0.000023322 -0.000032409 -0.000047747 -0.000011776 0.000003438 0.000002383 0.000003264 0.000061587 -0.000020991 0.000010428 -0.000037644 0.000047923 0.000021083 -0.000005588 -0.000015957 -0.000071582 -0.000040785 0.000014368 0.000000102 0.000017835 0.000018979 -0.000004378 -0.000010566 0.000036363 0.000013596 -0.000002028 -0.000010560 0.000018441 0.000019991 -0.000008496 0.000052078 0.000066845 -0.000016117 0.000069113 -0.000050836 0.000040797 0.000053745 0.000006075 0.000001013 0.000023782 0.000016446 0.000048149 -0.000056291 0.000010846 -0.000009794 -0.000013140 -0.000010708 -0.000053640 -0.000033245 -0.000001062 -0.000004545 -0.000012495 -0.000006248 0.000011170 0.000032326 -0.000022674 -0.000009983 -0.000004304 0.000005473 0.000004159 -0.000010147 0.000001846 -0.000008760 -0.000002259 -0.000001727 -0.000004093 -0.000019777 -0.000003582 0.000006434 0.000001613 0.000007008 -0.000009260 0.000008278 -0.000010297 0.000020973 -0.000008276 -0.000000401 0.000001072 -0.000011128 0.000006339 -0.000004337 -0.000009259 -0.000005113 0.000004329 -0.000012643 -0.000002445 -0.000007083 0.000002608 -0.000000486 -0.000004960 0.000001898 0.000002415 -0.000001894 0.000003421 -0.000003537 -0.000008008 0.000006978 -0.000007838 -0.000005931 0.000018030 -0.000006060 -0.000007757 0.000001690 -0.000003863 0.000007578 -0.000000796 -0.000003377 0.000004160 0.000000417 -0.000005534 0.000005932 0.000004043 0.000006909 -0.000003436 0.000003442 0.000005233 0.000006369 0.000004292 0.000004200 0.000012549 -0.000005817 -0.000009491 -0.000007948 0.000001658 0.000011244 -0.000002205 0.000007819 0.000007201 -0.000001468 -0.000015755 0.000002047 0.000000958 -0.000003966 0.000006808 -0.000001662 -0.000002157 0.000000641 0.000004160 0.000005279 0.000006840 0.000005242 0.000000072 -0.000005693 -0.000002851 -0.000003155 0.000001018 -0.000000726 0.000009937 -0.000004819 -0.000002080 -0.000002430 308.20359999999977 AuxInfo=1/0/N:17,18,19,20,23,24,11,12,13,14,21,22,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:54OOO1O1NNC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;s7s8;s5;s5;s6;s6;s1s3s9;s2s4s10;s11;s12;s13;s14;s1;s2;s21;s22;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000140775 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H30N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:17,18,19,20,23,24,11,12,13,14,21,22,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:54OOO1O1NNC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;s7s8;s5;s5;s6;s6;s1s3s9;s2s4s10;s11;s12;s13;s14;s1;s2;s21;s22;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16786.inp" -scrdir="/scratch/" chk=000140775-Freq.chk nprocshared=8 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 000140775 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 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 (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| 0.000103 0.000029 0.079371 0.017821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.110848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2242.7877250126 300 696 300 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C18H30N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:17,18,19,20,23,24,11,12,13,14,21,22,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:54OOO1O1NNC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;s7s8;s5;s5;s6;s6;s1s3s9;s2s4s10;s11;s12;s13;s14;s1;s2;s21;s22;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2703773 0.1719215 0.1211050 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= 20910 NPrTT= 104790 LenC2= 18041 LenP2D= 54404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.80D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 291 291 291 291 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1112.26523406867 -1112.33288780665 -0.067653737980 -1112.17860779419 0.154280012455 -1112.37332237664 -0.194714582451 -1112.76058201941 -0.387259642767 -1112.81394105312 -0.053359033711 -1112.83682221425 -0.022881161132 -1112.83760715018 -0.000784935921 -1112.83782401339 -0.000216863215 -1112.83786486537 -0.000040851977 -1112.83787195673 -0.000007091358 -1112.83803835494 -0.000166398213 -1112.83803838232 -0.000000027381 -1112.83803869617 -0.000000313852 -1112.83803898060 -0.000000284432 -1112.83803899220 -0.000000011602 -1112.83803899389 -0.000000001684 -1112.83803899408 -0.000000000196 -1112.83803899403 0.000000000050 -1112.83803899421 -0.000000000177 -1112.83803899 20 1.107361579144e+03 -7.081911451340e+03 2.618924108189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212487. IVT= 293362 IEndB= 293362 NGot= 2818572288 MDV= 1798995102 LenX= 1798995102 LenY= 1798904661 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= 45150 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032934839. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 7.56D+02 2.18D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 4.09D+02 3.72D+00. 162 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 6.38D-01 6.93D-02. 162 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.67D-04 1.29D-03. 82 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.64D-08 7.40D-06. 3 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.30D-12 7.64D-08. 1 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 7.15D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 734 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.652 4.046 292.600 -0.036 -0.007 164.613 564.717 55.599 613.967 -0.123 -0.015 259.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5243.500S 2017-07-13T12:49:11.000+02:00 -18.77495 -18.77495 -18.71830 -18.71829 -14.05158 -14.05157 -9.99710 -9.99708 -9.97500 -9.97499 -9.93910 -9.93909 -9.92582 -9.92578 -9.92476 -9.92476 -9.90165 -9.90164 -9.89065 -9.89064 -9.88798 -9.88797 -9.88132 -9.88131 -0.96671 -0.96637 -0.89371 -0.88940 -0.88649 -0.88203 -0.79371 -0.69780 -0.69563 -0.69067 -0.68781 -0.68720 -0.66983 -0.63739 -0.59831 -0.59382 -0.57890 -0.57478 -0.57345 -0.55033 -0.52930 -0.48936 -0.48013 -0.47689 -0.46324 -0.44684 -0.44227 -0.42189 -0.41653 -0.41546 -0.40973 -0.40117 -0.39898 -0.39108 -0.38056 -0.37890 -0.37394 -0.37093 -0.36329 -0.35948 -0.34906 -0.34764 -0.34508 -0.34263 -0.34168 -0.33818 -0.33699 -0.33220 -0.33106 -0.32751 -0.32184 -0.31864 -0.31394 -0.30614 -0.30583 -0.30538 -0.30241 -0.29628 -0.29216 -0.27514 -0.27263 -0.26195 -0.22633 -0.22631 -0.20041 -0.19611 -0.19158 -0.14764 -0.05981 -0.04517 0.03469 0.06515 0.06525 0.07032 0.07642 0.08325 0.09037 0.09156 0.09361 0.09852 0.10155 0.10366 0.10588 0.11306 0.11436 0.11442 0.11640 0.11958 0.14030 0.14598 0.14749 0.15170 0.15333 0.15453 0.15929 0.16259 0.16497 0.16924 0.16929 0.17102 0.17194 0.17437 0.17857 0.18077 0.18632 0.18832 0.19276 0.19802 0.20025 0.20093 0.20217 0.20748 0.20784 0.21062 0.21320 0.22280 0.22920 0.23040 0.23687 0.23700 0.24359 0.25164 0.25413 0.25523 0.26443 0.26903 0.27648 0.27776 0.28198 0.28453 0.28731 0.29160 0.29304 0.29712 0.30147 0.31102 0.31422 0.31938 0.32163 0.32469 0.33109 0.33213 0.34407 0.35043 0.36288 0.36348 0.37572 0.38334 0.38570 0.38684 0.39945 0.40601 0.40822 0.41750 0.41788 0.41917 0.42530 0.43656 0.44662 0.44806 0.44913 0.45643 0.46400 0.47169 0.48485 0.48663 0.49776 0.49921 0.51830 0.52360 0.52658 0.55169 0.56118 0.56891 0.58042 0.61230 0.62954 0.63376 0.67824 0.70832 0.71986 0.74227 0.74964 0.75487 0.75650 0.78196 0.81133 0.82109 0.83808 0.85606 0.86487 0.86904 0.87612 0.88422 0.89105 0.89475 0.89717 0.92418 0.92790 0.94318 0.94785 0.95668 0.97499 0.97614 0.99665 0.99753 1.00507 1.00812 1.01178 1.02811 1.04407 1.06119 1.06220 1.07147 1.07318 1.07511 1.07696 1.08578 1.08937 1.09396 1.10123 1.11092 1.11178 1.11420 1.12722 1.13368 1.13753 1.15202 1.16388 1.17632 1.19048 1.21360 1.21604 1.22464 1.22926 1.24735 1.24928 1.26973 1.27588 1.29109 1.30299 1.31455 1.37283 1.39421 1.44727 1.46809 1.47709 1.54130 1.73983 1.75466 1.78269 1.79771 22.30000 22.50788 22.51355 22.51754 22.52856 22.53031 22.55368 22.55752 22.59202 22.60911 22.62702 22.62760 22.63159 22.65836 22.66073 22.66582 22.72865 22.79902 31.50257 31.53836 41.54428 41.54994 41.59865 41.60768 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 O O O O N N 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 H H H -0.338229 -0.338301 -0.327993 -0.328004 -0.061255 -0.061266 0.130916 0.130769 -0.091179 -0.091279 -0.407584 -0.379556 -0.407651 -0.379343 0.205657 0.205716 -0.669124 -0.655601 -0.669107 -0.655652 -0.204460 -0.204443 -0.686110 -0.686105 0.208031 0.324720 0.202272 0.298559 0.324889 0.208030 0.298483 0.202219 0.218298 0.211410 0.244913 0.219956 0.198781 0.257622 0.218295 0.211392 0.244827 0.198749 0.219980 0.257617 0.223002 0.220577 0.222769 0.220801 0.212131 0.217361 0.227016 0.212158 0.217394 0.226928 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.338229 -0.338301 -0.327993 -0.328004 -0.061255 -0.061266 0.130916 0.130769 -0.091179 -0.091279 0.125168 0.121276 0.125268 0.121360 0.205657 0.205716 0.005498 0.020758 0.005407 0.020695 0.239120 0.239126 -0.029603 -0.029624 0.00000 2.20919721e-04 -2.37135438e-04 5.75798674e-01 3.24652135e+02 4.04624594e+00 2.92600008e+02 -3.56620333e-02 -7.01394995e-03 1.64613110e+02 -4.3174 -2.7263 0.0003 0.0005 0.0006 8.0234 22.4108 24.6205 30.6357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2879 24.6170 30.6015 32.9169 43.5190 51.6637 53.6034 67.2660 68.3748 77.6059 83.1630 88.0510 96.5334 105.7953 108.4487 142.3680 143.2372 172.5788 191.2524 194.5090 207.2433 208.3218 230.2674 250.2808 252.9845 257.3690 260.3693 266.9213 280.9601 297.2595 316.6120 319.3035 334.5773 337.6956 350.7329 382.5016 393.0095 400.9010 478.8843 490.0376 532.8671 571.5086 616.3026 630.2006 660.4771 665.4574 720.2723 737.4729 749.0884 768.9910 780.6487 788.3388 795.0858 798.1560 798.4346 800.7559 813.4427 847.5577 878.0510 885.3862 934.2676 940.1540 978.2909 986.5466 1015.4340 1028.8105 1031.8168 1041.3340 1058.3460 1068.9695 1069.8289 1078.9186 1081.0383 1096.5788 1099.9692 1104.5330 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