Gaussian 09 GINC-KIMIK2068 CBGUSER 000103519 EM64L-G09RevD.01 29-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 297.1605609999998 0 1 AuxInfo=1/0/N:14,15,21,22,10,11,16,17,20,18,19,12,13,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,19.1,22.4/rA:52P4OOO1NCCCC3CCC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s5;s5;s9;s9;s10;s11;s2;s3;s12;s13;s18s19;s16;s17;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21844.inp" -scrdir="/scratch/" chk=000103519.chk nprocshared=4 mem=3GB #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 000103519 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 31 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 6 16 17 8 10 11 7 9 23 8 24 25 26 27 12 13 14 28 29 15 30 31 18 32 19 33 34 35 36 37 38 39 21 40 41 22 42 43 20 44 20 45 46 47 48 49 50 51 52 1.6075 1.6074 1.4843 1.8279 1.4167 1.4164 1.4591 1.4636 1.4637 1.5381 1.5156 1.0977 1.5295 1.0949 1.0989 1.098 1.0939 1.395 1.395 1.5193 1.0952 1.0979 1.5192 1.0959 1.0959 1.3948 1.0868 1.3949 1.0831 1.0936 1.0934 1.0969 1.0959 1.0941 1.0956 1.5139 1.0939 1.0917 1.5139 1.094 1.0943 1.3947 1.0861 1.3949 1.086 1.0861 1.0951 1.0951 1.0935 1.0951 1.0951 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 8 8 10 1 1 1 7 7 9 6 6 6 8 8 24 5 5 5 7 7 26 6 6 12 5 5 5 14 14 28 5 5 5 15 15 30 9 9 18 9 9 19 10 10 10 34 34 35 11 11 11 37 37 38 2 2 2 21 21 40 3 3 3 22 22 42 12 12 20 13 13 20 18 18 19 16 16 16 47 47 48 17 17 17 50 50 51 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 6 4 6 6 16 17 10 11 11 7 9 23 9 23 23 8 24 25 24 25 25 7 26 27 26 27 27 12 13 13 14 28 29 28 29 29 15 30 31 30 31 31 18 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 21 40 41 40 41 41 22 42 43 42 43 43 20 44 44 20 45 45 19 46 46 47 48 49 48 49 49 50 51 52 51 52 52 104.8133 116.1183 103.4631 115.1352 103.7397 112.1753 119.5753 121.8147 110.5849 110.5771 110.3234 111.6971 112.2539 105.811 110.647 108.7672 107.3993 112.106 108.8079 109.7672 111.7046 107.9713 106.3094 110.2317 110.5198 111.3966 107.1015 110.2889 107.1698 119.9982 120.0107 119.9912 111.1843 112.1005 109.2676 110.7002 109.0778 104.2423 111.1809 109.2623 114.1394 105.7887 110.538 105.4278 120.0035 120.7085 119.2879 119.9992 122.3742 117.6088 113.6885 113.3774 108.4403 109.0539 105.9208 105.7893 109.5187 112.64 111.7111 106.6097 107.2087 108.8855 109.0127 109.7836 110.8202 109.5156 109.1176 108.5726 109.0056 109.379 108.9963 110.4575 110.2804 108.6981 120.0006 119.9993 120.0001 120.0 120.0302 119.9689 120.0055 120.0021 119.9923 110.5653 110.617 110.9667 106.9219 108.8247 108.8324 110.596 110.5741 110.9534 106.8721 108.8776 108.855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 1 1 1 9 9 9 23 23 23 1 1 7 7 23 23 6 6 6 24 24 24 25 25 25 6 6 13 13 6 6 12 12 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 9 9 32 32 9 9 33 33 2 2 2 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 12 12 44 44 13 13 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 16 16 16 17 17 17 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 16 16 16 17 17 17 7 9 23 7 9 23 7 9 23 21 40 41 22 42 43 7 26 27 7 26 27 14 28 29 14 28 29 15 30 31 15 30 31 8 24 25 8 24 25 8 24 25 12 13 12 13 12 13 5 26 27 5 26 27 5 26 27 18 32 18 32 19 33 19 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 20 44 20 44 20 45 20 45 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 19 46 19 46 18 46 18 46 48.4249 176.667 -59.992 71.7828 -57.0514 179.9976 -170.8459 -45.8967 70.9544 79.9355 -155.1153 -38.2642 -44.9442 80.0051 -163.1438 179.9976 -60.039 59.8892 179.9986 -59.1362 59.5818 157.501 39.2995 -79.7253 -79.9998 161.7986 42.7738 62.6545 -172.8365 -57.7975 -59.9928 64.5162 179.5552 177.3441 60.9514 -56.7855 -60.0042 -176.3968 65.8663 -75.512 48.545 164.4983 158.6501 -77.2929 38.6604 40.9054 164.9623 -79.0844 144.4943 -35.525 -89.9806 90.0001 28.5986 -151.4207 179.9276 -59.7905 56.507 57.5019 177.7838 -65.9187 -59.041 61.2409 177.5384 179.9874 0.0879 0.0066 -179.8929 -179.9781 -1.5485 0.0026 178.4323 -57.6675 67.6443 -175.1869 177.0368 -57.6513 59.5174 62.8965 -171.7917 -54.6229 -166.7702 74.776 -48.1496 -48.2653 -166.7191 70.3552 65.3849 -53.0689 -175.9946 -0.0056 -179.9614 179.8953 -0.0605 -0.0128 179.6498 -178.5161 1.1464 -59.4746 58.7742 179.6721 -179.6034 -61.3546 59.5433 61.6787 179.9275 -59.1746 -58.7981 59.3813 -179.73 -179.0007 -60.8212 60.0675 60.8257 179.0052 -60.1061 -0.0046 -179.9013 179.9512 0.0545 0.0138 179.9105 -179.649 0.2478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 312 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 52 52 52 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= 19306 NPrTT= 94946 LenC2= 16974 LenP2D= 51243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.06D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00258 0.00406 0.00446 0.00489 0.00531 0.00579 0.00584 0.00633 0.00892 0.01063 0.01209 0.01444 0.01536 0.01835 0.02119 0.02134 0.02157 0.02157 0.02158 0.02158 0.02160 0.02163 0.02180 0.02990 0.03600 0.03917 0.04226 0.04403 0.04793 0.04924 0.05091 0.05463 0.05485 0.05553 0.05560 0.05589 0.05635 0.05660 0.05707 0.05720 0.05730 0.05752 0.05767 0.05801 0.05810 0.05820 0.05903 0.07478 0.08644 0.09226 0.09478 0.09788 0.10122 0.11190 0.11279 0.12523 0.12804 0.13044 0.13280 0.13539 0.13579 0.14165 0.15088 0.15834 0.15912 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16008 0.16015 0.16020 0.16056 0.16154 0.16175 0.16313 0.16871 0.18671 0.19383 0.19865 0.20131 0.20770 0.21840 0.21954 0.22001 0.22004 0.22363 0.23475 0.23503 0.24480 0.25157 0.25245 0.25948 0.27086 0.29601 0.30533 0.30698 0.30923 0.30977 0.31565 0.32220 0.33675 0.33832 0.33931 0.33946 0.33998 0.34050 0.34164 0.34182 0.34222 0.34226 0.34228 0.34230 0.34260 0.34295 0.34324 0.34342 0.34343 0.34366 0.34408 0.34416 0.34449 0.34475 0.34664 0.34928 0.35185 0.35265 0.35270 0.35299 0.35350 0.35614 0.36168 0.36691 0.38628 0.39950 0.42248 0.42543 0.43006 0.44355 0.46421 0.46470 0.46595 0.47393 0.49570 0.72193 RFO step: Lambda=-1.31141431D-08. 1 2 0.00107794 0.00000064 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 3.29513 3.30913 3.01105 3.60731 2.81701 2.82013 2.79989 2.80309 2.81185 2.94150 2.87466 2.09025 2.92568 2.08824 2.08948 2.09329 2.10919 2.67956 2.68255 2.93930 2.09000 2.09287 2.91000 2.08838 2.11409 2.67150 2.07385 2.66638 2.07366 2.09003 2.08815 2.09050 2.08958 2.08919 2.08700 2.88488 2.09263 2.09322 2.88417 2.09232 2.09113 2.67116 2.07089 2.67416 2.07049 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2.09024 2.92566 2.08825 2.08948 2.09328 2.10917 2.67956 2.68255 2.93925 2.08999 2.09287 2.91002 2.08839 2.11407 2.67149 2.07384 2.66638 2.07365 2.09002 2.08815 2.09051 2.08958 2.08918 2.08699 2.88488 2.09263 2.09321 2.88417 2.09231 2.09112 2.67116 2.07088 2.67415 2.07049 2.07051 2.08428 2.08481 2.09027 2.08555 2.08556 2.08987 1.81501 1.91227 1.92377 2.01339 1.74931 2.03360 2.09255 2.05330 1.99551 1.96533 2.01104 1.88448 1.95003 1.82337 1.95563 1.91937 1.92607 1.99495 1.90337 1.88397 1.91132 1.90365 1.86183 1.93501 1.89820 1.95592 1.90150 1.91677 1.85392 2.09294 2.11341 2.07552 2.03365 1.88689 1.87519 1.90441 1.90261 1.85278 1.97357 1.87830 1.94936 1.90460 1.91167 1.84082 2.10628 2.08643 2.09043 2.10205 2.08938 2.09163 1.94232 1.94914 1.92229 1.88563 1.88203 1.87994 1.92175 1.95937 1.92230 1.87647 1.89543 1.88674 1.85081 1.90672 1.90663 1.95435 1.93994 1.90421 1.86100 1.89941 1.89960 1.95015 1.95634 1.89589 2.09489 2.09187 2.09642 2.10002 2.08950 2.09367 2.08758 2.09780 2.09780 1.92555 1.93126 1.92147 1.89213 1.89547 1.89717 1.93047 1.93460 1.91913 1.89243 1.89359 1.89262 0.85672 3.01826 -1.00498 1.48545 -0.60896 -2.80780 -2.67706 -0.51895 1.56344 1.70081 -2.42427 -0.34187 -0.48429 1.67382 -2.52697 -3.04546 -0.93618 1.14560 2.92478 -1.25223 0.81113 2.50460 0.41427 -1.63004 -1.43947 2.75339 0.70907 1.16629 -2.96583 -0.97300 -1.15139 0.99967 2.99250 2.76346 0.65867 -1.35388 -1.18808 2.99031 0.97776 -1.19186 0.95373 2.97008 2.93660 -1.20098 0.81536 0.78763 2.93323 -1.33362 2.27882 -0.91833 -1.88697 1.19907 0.25823 -2.93892 2.90765 -1.28719 0.73667 0.76637 2.85472 -1.40461 -1.26516 0.82319 2.84705 3.08323 -0.04835 -0.00401 -3.13559 -3.08835 0.06993 -0.00177 -3.12668 -1.03117 1.07771 -3.11743 3.11005 -1.06426 1.02378 1.09376 -3.08054 -0.99250 -3.05637 1.13684 -0.96653 -0.96661 -3.05658 1.12324 1.04048 -1.04949 3.13033 0.00541 -3.13641 3.13697 -0.00485 0.00616 -3.13364 3.13105 -0.00875 -1.04130 1.05259 -3.13307 -3.11951 -1.02562 1.07191 1.02894 3.12283 -1.06283 -1.06492 1.03474 3.12721 -3.13825 -1.03859 1.05388 1.01213 3.11179 -1.07892 -0.00100 3.13932 3.14082 -0.00205 -0.00475 3.13811 3.13504 -0.00528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.007220 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.773720e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 6 16 17 8 10 11 7 9 23 8 24 25 26 27 12 13 14 28 29 15 30 31 18 32 19 33 34 35 36 37 38 39 21 40 41 22 42 43 20 44 20 45 46 47 48 49 50 51 52 1.7437 1.7511 1.5934 1.9089 1.4907 1.4923 1.4816 1.4833 1.488 1.5566 1.5212 1.1061 1.5482 1.105 1.1057 1.1077 1.1161 1.418 1.4195 1.5554 1.106 1.1075 1.5399 1.1051 1.1187 1.4137 1.0974 1.411 1.0973 1.106 1.105 1.1062 1.1058 1.1056 1.1044 1.5266 1.1074 1.1077 1.5262 1.1072 1.1066 1.4135 1.0959 1.4151 1.0957 1.0957 1.103 1.1032 1.1061 1.1036 1.1036 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 8 8 10 1 1 1 7 7 9 6 6 6 8 8 24 5 5 5 7 7 26 6 6 12 5 5 5 14 14 28 5 5 5 15 15 30 9 9 18 9 9 19 10 10 10 34 34 35 11 11 11 37 37 38 2 2 2 21 21 40 3 3 3 22 22 42 12 12 20 13 13 20 18 18 19 16 16 16 47 47 48 17 17 17 50 50 51 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 6 4 6 6 16 17 10 11 11 7 9 23 9 23 23 8 24 25 24 25 25 7 26 27 26 27 27 12 13 13 14 28 29 28 29 29 15 30 31 30 31 31 18 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 21 40 41 40 41 41 22 42 43 42 43 43 20 44 44 20 45 45 19 46 46 47 48 49 48 49 49 50 51 52 51 52 52 103.9894 109.5683 110.2219 115.3563 100.2376 116.5113 119.8929 117.6413 114.3339 112.5995 115.2261 107.9737 111.7233 104.4773 112.0492 109.9717 110.3543 114.3018 109.055 107.9417 109.5101 109.0735 106.6755 110.8723 108.7608 112.0636 108.9477 109.8209 106.2201 119.9168 121.0897 118.9183 116.5184 108.1164 107.4381 109.1147 109.0103 106.1548 113.0802 107.6176 111.6908 109.1241 109.531 105.4694 120.6813 119.5437 119.7725 120.4388 119.7125 119.8418 111.2867 111.6747 110.1404 108.0376 107.8345 107.7132 110.1041 112.2687 110.1405 107.5128 108.5989 108.1029 106.0432 109.2468 109.2415 111.9774 111.1491 109.1037 106.6261 108.8283 108.8393 111.7369 112.0896 108.6266 120.0283 119.8556 120.1161 120.3225 119.7191 119.9584 119.6095 120.1955 120.195 110.3254 110.6535 110.0922 108.4111 108.6025 108.6994 110.6052 110.8475 109.9574 108.4281 108.4942 108.4392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 1 1 1 9 9 9 23 23 23 1 1 7 7 23 23 6 6 6 24 24 24 25 25 25 6 6 13 13 6 6 12 12 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 9 9 32 32 9 9 33 33 2 2 2 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 12 12 44 44 13 13 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 16 16 16 17 17 17 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 16 16 16 17 17 17 7 9 23 7 9 23 7 9 23 21 40 41 22 42 43 7 26 27 7 26 27 14 28 29 14 28 29 15 30 31 15 30 31 8 24 25 8 24 25 8 24 25 12 13 12 13 12 13 5 26 27 5 26 27 5 26 27 18 32 18 32 19 33 19 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 20 44 20 44 20 45 20 45 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 19 46 19 46 18 46 18 49.0817 172.9265 -57.5947 85.1249 -34.877 -160.8598 -153.4021 -29.7543 89.5575 97.4311 -138.921 -19.6092 -27.7669 95.881 -144.8072 -174.4854 -53.6308 65.6466 167.5982 -71.7263 46.4963 143.5094 23.739 -93.3892 -82.472 157.7576 40.6293 66.8466 -169.9028 -55.7221 -65.9403 57.3103 171.491 158.4093 37.8144 -77.4937 -68.0016 171.4035 56.0953 -68.2925 54.6403 170.1677 168.2571 -68.8101 46.7173 45.1317 168.0645 -76.4081 130.5686 -52.6174 -108.1158 68.6983 14.7935 -168.3924 166.5563 -73.7852 42.17 43.8704 163.529 -80.5159 -72.5288 47.1297 163.0849 176.6549 -2.7707 -0.2281 -179.6538 -176.9484 4.0067 -0.1032 -179.1481 -59.0829 61.7439 -178.6204 178.1845 -60.9887 58.6469 62.6624 -176.5108 -56.8751 -175.0925 65.1615 -55.357 -55.3585 -175.1044 64.377 59.6366 -60.1093 179.3722 0.3098 -179.702 179.7342 -0.2776 0.3539 -179.5431 179.3976 -0.4994 -59.6613 60.3098 -179.5108 -178.7343 -58.7633 61.4162 58.9533 178.9243 -60.8962 -60.992 59.31 179.2019 -179.7854 -59.4834 60.4085 58.0133 178.3152 -61.7929 -0.0581 179.8695 179.9537 -0.1187 -0.2719 179.8005 179.6249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.1605609999998 AuxInfo=1/0/N:14,15,21,22,10,11,16,17,20,18,19,12,13,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,19.1,22.4/rA:52P4OOO1NCCCC3CCC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s5;s5;s9;s9;s10;s11;s2;s3;s12;s13;s18s19;s16;s17;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3135846 0.1782963 0.1331613 -9.95879 -9.95707 -9.91522 -9.91428 -9.90419 -9.90107 -9.90090 -9.90051 -9.89786 -9.89786 -9.89660 -9.89417 -9.89162 -9.88808 -9.88694 -9.87224 -9.86912 -6.46036 -4.67715 -4.67655 -4.67290 -1.02216 -0.96939 -0.90743 -0.84394 -0.78978 -0.74035 -0.71234 -0.70030 -0.68434 -0.68003 -0.67773 -0.65167 -0.61667 -0.59174 -0.58099 -0.56665 -0.54978 -0.54788 -0.53629 -0.51402 -0.49444 -0.49171 -0.46580 -0.45551 -0.44230 -0.43585 -0.43169 -0.42332 -0.40814 -0.40124 -0.39658 -0.39116 -0.38582 -0.38038 -0.37465 -0.36839 -0.36031 -0.35772 -0.35444 -0.34916 -0.34710 -0.33968 -0.33273 -0.32861 -0.32419 -0.31904 -0.31507 -0.31234 -0.30939 -0.30319 -0.30048 -0.29718 -0.28749 -0.28381 -0.28003 -0.27318 -0.25971 -0.25350 -0.23909 -0.23128 -0.22509 -0.21773 -0.15233 -0.03349 -0.03162 0.02555 0.04596 0.06995 0.07179 0.07726 0.08200 0.09230 0.09480 0.10197 0.10405 0.10961 0.11239 0.11559 0.12431 0.12559 0.12916 0.13221 0.13937 0.14339 0.14410 0.14928 0.15060 0.15387 0.15981 0.16392 0.16752 0.16853 0.17158 0.17342 0.17598 0.17756 0.17883 0.18359 0.18739 0.18873 0.19343 0.19520 0.20021 0.20394 0.21270 0.21684 0.21759 0.22930 0.23243 0.23667 0.24523 0.24907 0.25043 0.25258 0.25972 0.26673 0.27200 0.27398 0.28001 0.28450 0.28958 0.29126 0.29574 0.30035 0.31453 0.31624 0.32322 0.33313 0.33681 0.34340 0.34431 0.35011 0.35771 0.35993 0.36646 0.37777 0.37969 0.38747 0.39278 0.39802 0.40384 0.40818 0.41184 0.42004 0.42576 0.43239 0.44155 0.44601 0.45094 0.45640 0.46436 0.47107 0.48224 0.49052 0.50520 0.51133 0.51576 0.52427 0.53387 0.54233 0.55508 0.56671 0.58942 0.60852 0.61137 0.61834 0.63040 0.64068 0.65675 0.66012 0.67335 0.69232 0.73729 0.75919 0.76317 0.77525 0.79740 0.80804 0.81751 0.83488 0.85143 0.85626 0.87130 0.88659 0.90906 0.91401 0.91639 0.92407 0.93456 0.94075 0.94821 0.95825 0.96593 0.98910 0.99519 1.00064 1.00776 1.02447 1.03678 1.05423 1.05619 1.07142 1.07497 1.07831 1.08272 1.08543 1.09829 1.10750 1.11092 1.11604 1.12260 1.12884 1.13696 1.15048 1.15947 1.17340 1.18462 1.18846 1.21464 1.22248 1.23665 1.27174 1.29782 1.30098 1.31371 1.32723 1.35168 1.37099 1.39878 1.41724 1.50074 1.53384 1.58082 1.61633 1.65156 1.80240 4.73166 4.83307 4.87938 6.39561 22.35488 22.48955 22.51225 22.51943 22.55406 22.56898 22.58146 22.60919 22.61948 22.63761 22.65178 22.66104 22.68242 22.69773 22.71914 22.72219 22.80938 31.57318 41.50203 41.56131 41.59885 166.79605 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 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0.21474 0.07215 -0.31347 0.13895 -0.25778 -0.02169 0.22606 0.03769 0.02343 0.34039 0.28537 -0.28294 -0.00692 0.00083 0.08274 -0.16061 -0.20145 -0.15776 0.06319 0.01254 0.02251 -0.09019 0.01076 -0.00264 0.01977 0.02302 0.02868 -0.10158 -0.01436 0.03096 0.39573 0.21997 0.69118 -0.54454 -0.21510 -0.14765 0.60950 -0.19641 -0.24672 -0.49056 -0.07507 0.56390 -0.47949 0.08082 -0.51407 -0.28253 -0.01525 -0.25130 -0.34373 0.42304 0.48187 1.60756 0.47812 -0.17735 0.44727 -0.84405 -0.27410 0.82373 -0.22690 0.09551 -0.00447 0.15363 -0.07991 0.34906 0.12255 -0.18466 -0.29946 -0.14069 0.06030 0.35480 -0.18147 -0.01590 0.03827 0.05876 -0.02634 -0.05733 0.06379 -0.16040 -0.08944 -0.01064 0.00451 0.04479 0.02170 0.05296 -0.03671 0.08697 0.13235 -0.08143 -0.02026 -0.00943 -0.13422 -0.04499 -0.01082 -0.09033 -0.03652 -0.00233 0.00984 0.00429 0.00756 -0.03647 -0.12277 -0.06023 -0.02410 -0.00151 0.01303 0.00263 -0.00345 -0.00166 0.00040 -0.00102 -0.00033 -0.00433 0.00523 -0.01022 0.00000 0.00006 0.00001 0.00003 -0.00002 -0.00024 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00038 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00015 0.00014 -0.00124 -0.00159 -0.00004 -0.00091 -0.01428 0.05400 -0.05133 0.00421 -0.00071 0.00054 0.02351 0.05675 -0.07432 -0.05481 0.00940 0.00466 0.02233 0.02616 -0.01447 -0.01147 0.01675 0.03182 0.00664 -0.02140 -0.01333 -0.00085 0.01498 -0.03557 -0.01408 0.03575 0.03394 0.03538 -0.02071 -0.06003 0.01502 0.20232 -0.02618 0.10930 -0.09901 0.05411 0.02056 0.04355 -0.01568 -0.01148 -0.01355 0.00162 -0.01785 0.00119 -0.00606 -0.00885 -0.00226 0.00805 -0.00913 -0.00330 -0.00418 -0.02455 0.01033 -0.01360 0.02177 0.00134 -0.00675 -0.00141 0.00556 0.00656 0.04366 -0.06327 0.00163 -0.00630 0.01155 0.01040 0.00191 -0.01166 0.02430 0.00715 -0.01525 -0.02765 -0.00657 -0.00700 0.02204 0.01364 0.01724 0.00961 -0.02363 0.02370 -0.01392 0.02119 -0.01227 -0.02695 0.05675 0.04376 -0.01499 0.01326 -0.05514 0.01110 -0.01718 0.02251 -0.04267 -0.04630 0.05007 0.02203 0.03564 -0.00528 -0.00692 0.00403 -0.01238 -0.00371 -0.00471 0.01187 -0.00886 -0.01335 -0.01026 0.01462 -0.01583 -0.01252 -0.01251 0.02324 0.02403 0.01595 -0.01205 -0.01337 0.00504 0.02340 -0.08410 0.02603 0.05471 -0.05784 0.00084 -0.02409 -0.04689 -0.01331 -0.00279 -0.02300 -0.01437 -0.00310 0.01682 0.00692 -0.00430 -0.03710 0.01823 -0.01700 -0.00335 -0.00752 -0.01277 0.01666 -0.01285 -0.02364 -0.02670 0.01324 -0.01606 0.00302 0.03755 -0.01780 0.00241 0.01776 0.04116 0.02657 0.02253 0.02187 -0.05931 0.02085 0.01867 0.03308 -0.05343 -0.06234 -0.04881 0.05270 -0.02145 0.02103 -0.01732 -0.02236 -0.00241 0.07628 0.06853 -0.06889 0.10827 -0.08104 0.03135 -0.02612 0.03420 -0.15076 0.04224 0.08289 -0.00344 -0.12184 -0.03579 0.09832 0.14497 -0.01604 -0.14863 0.13491 0.09821 0.07116 -0.06030 -0.07059 0.07171 -0.09433 -0.08094 -0.14466 0.01268 -0.05704 -0.43967 0.03413 -0.97897 -0.47064 0.21675 -0.17425 0.09729 -0.22100 0.02928 -0.08606 -0.29355 -0.11435 -0.21622 -0.16485 0.02494 0.10474 0.01355 0.09310 0.10360 0.12048 -0.49173 -0.06976 -0.23485 -0.02634 0.01838 -0.01532 0.00207 -0.02873 0.02554 0.04335 -0.01581 0.05650 -0.01625 -0.03637 0.05760 0.01268 0.00609 0.00776 -0.00213 0.00033 0.01686 0.00768 -0.00082 -0.00108 -0.00054 0.00117 0.00257 0.00977 0.00340 0.00230 0.00020 -0.00181 -0.00061 0.00175 -0.00122 -0.00026 0.00101 -0.00034 -0.00050 -0.00361 -0.00024 -0.00003 -0.00027 -0.00013 -0.00007 0.00010 0.00051 -0.00035 -0.00008 -0.00003 0.00012 0.00000 -0.00031 -0.00002 -0.00003 0.00011 0.00004 0.00351 -0.00003 -0.00003 -0.00001 -0.00038 0.00005 -0.00030 0.00031 -0.00001 0.00006 0.00658 -0.00976 -0.00464 -0.00038 0.00020 0.00034 -0.00260 0.00387 -0.00065 -0.00124 -0.00068 0.00142 0.00945 -0.02498 -0.02129 0.00227 0.00005 0.00797 0.01915 0.00090 -0.00301 0.00501 0.01634 -0.00145 -0.01112 -0.00718 -0.00384 0.01179 -0.01766 -0.00970 0.01980 0.01097 0.01950 -0.03529 -0.04979 0.00916 0.15681 -0.02725 0.08342 -0.06990 0.03378 0.01638 0.02161 -0.01890 -0.00941 -0.01483 0.02954 -0.01734 0.02557 0.00308 -0.01023 0.00242 0.00933 -0.02033 0.02522 0.01322 -0.03865 0.00442 -0.01035 0.02199 0.00157 -0.00362 -0.01171 0.01025 0.01327 0.23179 -0.22271 -0.10136 -0.37643 -0.31125 0.18068 0.19308 -0.05589 0.07674 0.14615 -0.21044 -0.02356 0.49211 0.25309 0.05445 0.00846 0.03412 0.24270 -0.32766 0.08088 -0.01364 0.28198 -0.13127 -0.28215 0.99656 0.67634 -0.42649 0.19319 -0.78904 0.13370 -0.29558 0.33131 -0.70497 -0.57388 0.89889 0.40846 0.49193 0.00689 -0.11928 0.06740 -0.19908 -0.22321 -0.09051 -0.01967 -0.03831 0.00240 -0.00301 0.10640 -0.25387 -0.04831 -0.09562 0.16735 0.14893 0.25368 -0.08014 -0.08530 -0.09796 0.13862 -0.47936 0.18316 0.33164 -0.38171 -0.00690 0.06466 -0.20515 -0.12792 -0.08161 -0.09895 -0.05769 0.01689 0.05127 0.00192 -0.00399 -0.22118 0.04773 -0.20730 0.05668 -0.13941 -0.02546 0.18276 -0.05793 -0.19823 -0.20228 0.21804 -0.04529 -0.00253 0.16901 -0.03884 -0.04700 0.07767 0.10022 0.09511 0.16271 0.05924 -0.23154 0.13065 0.02785 0.10346 -0.12314 -0.08826 -0.13714 0.07586 -0.03540 -0.03303 -0.09097 -0.05882 -0.03068 0.10621 0.28239 -0.33497 0.23468 -0.73205 0.15765 0.04212 0.12050 0.78839 -0.71327 -0.17861 -0.12620 0.40704 -0.19450 -0.15491 -0.26888 0.00565 0.60186 -0.27918 0.05359 -0.20647 0.00003 0.11310 -0.09673 0.20100 0.16284 0.11334 -0.02648 0.13800 0.79285 -0.04518 1.94988 0.87946 -0.33992 0.37449 -0.21103 0.32890 -0.12102 0.14562 0.31225 0.18441 0.29017 0.46241 -0.01625 -0.03479 -0.26139 0.10549 -0.07364 -0.18654 0.26435 0.00842 0.15991 -0.10650 0.14195 0.08568 -0.02813 -0.12301 0.04350 -0.05833 -0.05221 -0.06358 -0.12884 -0.02718 -0.08870 -0.02560 0.00172 0.01483 0.02051 0.00034 -0.08320 -0.02986 0.01080 0.00554 0.00326 -0.01035 -0.02296 -0.10537 -0.05166 -0.03010 0.00287 0.02515 -0.00066 -0.00716 0.01044 -0.00008 -0.00687 -0.00549 0.00386 0.01000 0.00474 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 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 1 -0.0324 2.4499 3.9708 4.6659 -132.7642 -134.0014 -145.1985 -5.3571 3.5283 3.2762 4.5572 3.3199 -7.8771 -5.3571 3.5283 3.2762 45.5438 25.6014 33.9342 28.5427 -31.0534 3.3158 20.1095 -32.7365 3.7822 9.1785 -6867.8770 -3498.5414 -1063.9718 -166.2254 -42.4662 -134.5819 -46.0171 -5.0659 5.7515 -1704.4479 -1290.0756 -764.9189 6.5655 48.3247 -40.4557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1605609999998 AuxInfo=1/0/N:14,15,21,22,10,11,16,17,20,18,19,12,13,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,19.1,22.4/rA:52P4OOO1NCCCC3CCC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s5;s5;s9;s9;s10;s11;s2;s3;s12;s13;s18s19;s16;s17;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3018020 0.1680863 0.1279109 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= 274 276 276 277 277 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 94946 LenC2= 16819 LenP2D= 50309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.82D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 278 278 278 279 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1285.38007593124 -1285.38988700588 -0.009811074641 -1285.82847255859 -0.438585552709 -1283.88358587262 1.944886685966 -1285.89013967165 -2.006553799025 -1286.06295483366 -0.172815162017 -1286.06320519012 -0.000250356456 -1286.06388406887 -0.000678878753 -1286.06392645696 -0.000042388092 -1286.06393182027 -0.000005363305 -1286.06375445002 0.000177370247 -1286.06375904645 -0.000004596424 -1286.06375681661 0.000002229835 -1286.06375995444 -0.000003137833 -1286.06376002159 -0.000000067150 -1286.06376002362 -0.000000002023 -1286.06376002372 -0.000000000106 -1286.06376002367 0.000000000051 -1286.06376002 18 1.282368073400e+03 -7.354059768830e+03 2.615191204668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 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. -1.27496396e-02 9.63872419e-01 1.56224385e+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 15 8 8 8 7 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 0.001378486 -0.056216054 0.051785676 0.054780871 0.026789234 -0.021974409 -0.037200889 0.014048726 0.048123157 -0.019783494 -0.014836331 -0.115079598 -0.001609800 -0.008660955 0.002459483 -0.003055249 -0.014600351 0.019377791 -0.000016266 0.000727126 0.001021110 0.013378675 -0.007021843 -0.002704588 -0.012451494 0.016807180 -0.004712941 0.000485580 0.002468426 0.009559757 0.005271356 -0.021042976 -0.013666385 -0.000918128 -0.001323938 0.009709519 0.006105678 -0.005647059 -0.012483436 -0.021494765 0.009733434 0.015018292 -0.008477287 -0.000482150 -0.008951050 0.017616861 0.014951197 0.025145065 -0.011563170 0.026758711 -0.010362818 0.003585020 -0.005731255 0.008985994 0.004092494 -0.001894491 -0.007373876 0.012118959 -0.007091592 -0.001386233 0.004553157 0.000257555 -0.006419468 -0.001507428 -0.002827190 0.005744121 -0.002969232 0.000873272 0.006762013 -0.001109348 -0.000309111 -0.006725431 0.002007976 -0.002785085 0.002491280 -0.002253553 -0.000295169 0.006817237 0.000522150 0.012391672 -0.003324819 -0.003126634 -0.003989088 -0.005152290 0.005351294 -0.001040538 0.004873966 0.008008994 0.000596976 -0.001332727 -0.003545631 0.012808846 -0.000109927 -0.004430195 0.001585854 0.005642479 -0.006246636 0.006418246 -0.004309013 0.005974633 0.002841108 -0.000860358 -0.001169403 0.000982530 -0.006560142 -0.005993860 0.002889593 0.005261028 -0.001974345 0.000152756 -0.006885983 -0.006311366 0.000339553 0.003847416 0.002758251 -0.004077646 0.003320620 -0.007442156 0.005421148 0.005071441 -0.001567712 -0.008920129 0.006802619 0.007926145 0.006848369 -0.002464108 -0.001713750 0.000829689 -0.009067250 0.002507113 -0.003164502 0.005428322 0.002996013 -0.000162417 -0.005857386 0.005933711 -0.003555976 -0.000273037 0.003479179 -0.004722481 -0.000603747 -0.000240424 0.005539076 -0.002777094 0.001464424 0.001918023 0.006807598 -0.005604442 -0.002770004 -0.001362924 0.002844759 0.002023400 0.005529041 -0.001365120 0.006166629 -0.002803988 0.115079598 0.015147016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1286.12167318901 -1286.12168452547 -0.000011336452 -1286.12168435217 0.000000173293 -1286.12168455942 -0.000000207242 -1286.12168456659 -0.000000007172 -1286.12168456886 -0.000000002276 -1286.12168456922 -0.000000000362 -1286.12168456924 -0.000000000020 -1286.12168457 8 1.280120279020e+03 -7.231181377960e+03 2.555516467758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 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 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 -76.476262 -18.782012 -18.777295 -18.730741 -13.974140 -9.952512 -9.951341 -9.937513 -9.926812 -9.913350 -9.912728 -9.912384 -9.911192 -9.910424 -9.910306 -9.908189 -9.901035 -9.898859 -9.893395 -9.888967 -9.877444 -9.870032 -6.447404 -4.664683 -4.663885 -4.661545 -0.950383 -0.914544 -0.864322 -0.823192 -0.787579 -0.736240 -0.691742 -0.683169 -0.681553 -0.679381 -0.672073 -0.646895 -0.609671 -0.575074 -0.560751 -0.559797 -0.554037 -0.545870 -0.534993 -0.503960 -0.488420 -0.468644 -0.453622 -0.444379 -0.427142 -0.422829 -0.421136 -0.416123 -0.411051 -0.395188 -0.388218 -0.381768 -0.379066 -0.377593 -0.369410 -0.361832 -0.357889 -0.353452 -0.350462 -0.343446 -0.339129 -0.332574 -0.327935 -0.324471 -0.320370 -0.318548 -0.315638 -0.312847 -0.308266 -0.303207 -0.299492 -0.294391 -0.290538 -0.283499 -0.276175 -0.275013 -0.243751 -0.241780 -0.231239 -0.229892 -0.227821 -0.217734 -0.146955 -0.050650 -0.044181 -0.022059 0.009449 0.036331 0.059707 0.076697 0.079399 0.083997 0.089471 0.091663 0.095219 0.101058 0.104544 0.106990 0.114293 0.118207 0.119858 0.125467 0.129960 0.132410 0.136945 0.140235 0.142203 0.146739 0.154469 0.156367 0.161090 0.164419 0.166101 0.168595 0.170979 0.175663 0.178316 0.179933 0.182930 0.183268 0.187014 0.190816 0.194652 0.196935 0.201128 0.205331 0.208438 0.215507 0.223776 0.225350 0.231475 0.237360 0.245609 0.249048 0.257871 0.263318 0.265649 0.268335 0.270259 0.273458 0.277154 0.278495 0.284305 0.292785 0.298999 0.304315 0.307265 0.318605 0.322378 0.324860 0.330847 0.335065 0.347325 0.350651 0.356117 0.359121 0.360476 0.375814 0.377302 0.381945 0.390353 0.396485 0.400202 0.405778 0.410799 0.416176 0.424877 0.430450 0.435272 0.441675 0.441919 0.452565 0.467105 0.472975 0.479530 0.482802 0.498535 0.508220 0.523806 0.524692 0.540209 0.556297 0.575566 0.586572 0.596470 0.611547 0.617417 0.622676 0.632923 0.650899 0.665596 0.686890 0.712260 0.733086 0.758515 0.768650 0.786387 0.804690 0.815246 0.827001 0.842455 0.855310 0.865031 0.870908 0.888356 0.898482 0.909953 0.910552 0.922768 0.925621 0.943508 0.950026 0.957157 0.960377 0.967803 0.977035 0.984873 0.993806 1.003239 1.023696 1.049861 1.058083 1.068462 1.071347 1.073264 1.079978 1.082538 1.085710 1.096634 1.104393 1.109123 1.111650 1.117910 1.120878 1.128060 1.161001 1.167737 1.177752 1.190883 1.205969 1.219393 1.251570 1.261665 1.265299 1.269948 1.303194 1.312142 1.360736 1.363590 1.399770 1.474786 1.508128 1.528951 1.564664 1.591696 1.770620 4.721201 4.805321 4.828697 6.348579 22.333883 22.485601 22.500914 22.508076 22.534958 22.552810 22.570948 22.589186 22.615646 22.628993 22.634680 22.643864 22.664213 22.668279 22.691556 22.699890 22.772317 31.552104 41.463372 41.506930 41.562621 166.725838 106.132624 29.118087 29.117668 29.118859 22.049586 15.960486 15.960040 15.955352 15.955305 15.954693 15.955930 15.958014 15.956081 15.955716 15.959284 15.954374 15.958866 15.956627 15.956728 15.956631 15.957478 15.957119 15.606420 14.672326 14.669697 14.674552 2.477481 2.646485 2.797188 1.711486 1.482611 1.482934 1.567081 1.534114 1.540268 1.593920 1.403803 1.533768 1.600617 1.689238 1.400173 1.449974 1.433732 1.465865 1.553869 1.659484 1.366951 1.196784 1.508653 1.230679 1.141086 1.022552 1.117274 1.060388 1.247169 1.303168 1.279111 1.296471 1.315940 1.367428 1.267673 1.470211 1.106109 1.254909 1.159269 1.224904 1.310947 1.424192 1.216696 1.174854 1.185594 1.247023 1.238676 1.272880 1.358359 1.379760 1.773704 1.210671 1.416853 1.305044 1.786628 1.493474 1.987122 1.952763 1.682609 1.941338 1.758157 1.813750 1.739683 1.808757 1.395350 2.825345 2.508782 1.954230 2.036991 1.391339 1.216826 1.456667 1.586391 1.337594 1.250636 1.155922 1.333675 1.332064 1.157951 1.266052 1.284723 1.295141 1.431611 1.220117 1.198507 1.203734 1.325357 1.253369 1.203703 1.255461 1.272773 1.148381 1.307645 1.212027 1.099112 1.099048 1.192393 0.942124 1.064082 1.061362 1.140407 1.228388 1.279001 1.278267 1.284351 1.588924 1.518194 1.303806 1.132378 1.294847 1.313574 1.257470 1.324495 1.254227 1.295174 1.316510 1.387700 1.438899 1.363230 1.333976 1.383625 1.356650 1.443140 1.447103 1.421686 1.419055 1.649116 1.375144 1.589465 1.576183 1.676625 1.848363 1.562589 1.640122 1.664019 2.090114 1.783412 2.044572 2.317850 1.768475 1.841801 1.889069 2.282051 1.819044 2.311906 1.889664 1.941933 2.239491 2.530847 2.182735 2.000874 2.352499 2.014841 2.043905 2.137962 2.020977 2.180128 2.180725 2.022483 1.880523 2.128604 2.123236 2.261517 2.308978 2.153062 2.303937 2.212099 3.030639 2.132022 2.123172 2.074640 2.559459 2.477967 2.503033 2.631601 2.401893 2.459294 2.660575 2.638871 2.681587 2.616979 2.649186 2.781389 2.808612 2.841848 2.941049 2.938324 2.960614 2.940849 2.854370 2.792810 3.027824 2.949654 2.931365 3.005165 2.905103 2.978282 2.820499 2.805571 2.889643 2.865344 2.853078 2.621085 2.738465 2.737641 2.599482 2.607323 2.644605 2.800014 2.847583 2.630631 2.686267 2.774826 2.683448 2.745670 2.761190 2.602431 2.679445 2.765259 2.685756 2.764404 2.805517 2.786474 2.860097 2.759586 2.778570 2.861082 2.768957 2.862236 2.806899 3.204914 3.275756 3.957040 4.347524 4.998809 5.228168 11.504526 11.500698 11.476174 25.504936 57.406983 57.404200 57.406467 57.406855 57.411751 57.406255 57.407247 57.409822 57.381951 57.381210 57.393145 57.386547 57.383882 57.395103 57.395902 57.382287 57.381899 80.071826 105.850193 105.848204 105.843059 431.549117 1.280120279020D+03 PT13962.700S 2017-07-29T18:34:47.000+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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|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 0.74219 1.22736 0.95342 1.02624 1.02674 0.18428 1.82868 1.83248 1.83556 0.16611 0.16433 0.16375 0.54650 0.60546 0.62678 0.28003 0.32496 0.13050 1.13216 0.85957 0.91501 0.96562 1.13812 1.27343 1.09240 0.34791 0.45559 0.31145 1.13214 0.85960 0.91230 0.95869 1.22263 1.05530 1.23207 0.43243 0.26008 0.47435 1.13249 0.85918 0.94983 1.00277 1.16698 1.18568 1.05535 0.45176 0.47153 0.33890 1.15938 0.83082 0.83497 0.74512 0.93584 1.18489 0.90765 0.07088 0.35549 0.01037 1.17416 0.81392 0.69356 0.81824 0.89763 0.87756 0.92453 0.11207 0.15398 0.26363 1.17426 0.81401 0.72373 0.63370 0.84088 0.89009 0.94270 0.03691 0.15318 0.21310 1.17427 0.81409 0.73212 0.63228 0.83776 0.89656 0.92849 0.01609 0.15795 0.18118 1.17435 0.81387 0.75339 0.35534 0.86025 0.81487 0.92885 -0.08788 0.08835 -0.24613 1.17428 0.81419 0.73368 0.61081 0.87873 0.89435 0.88291 0.14815 0.11858 0.14849 1.17426 0.81421 0.73321 0.60039 0.91370 0.92375 0.82506 0.12488 0.15007 0.08050 1.17434 0.81400 0.75057 0.53707 0.88767 0.82641 0.92633 0.14678 0.19250 0.20788 1.17432 0.81395 0.75292 0.54842 0.88382 0.82209 0.93837 0.08886 0.15286 0.17440 1.17418 0.81436 0.72570 0.67003 0.91913 0.89261 0.92462 0.23515 0.14369 0.24415 1.17420 0.81431 0.72602 0.67930 0.89936 0.90778 0.92197 0.17728 0.20188 0.23437 1.17431 0.81421 0.74663 0.58791 0.93215 0.95385 0.73958 0.09631 0.13334 0.05731 1.17432 0.81428 0.74753 0.57620 0.95101 0.73149 0.93844 0.12138 0.02986 0.13284 1.17438 0.81410 0.75504 0.51004 0.88012 0.81658 0.92988 0.07607 0.19381 0.08725 1.17438 0.81406 0.75489 0.52382 0.88407 0.80852 0.93279 0.09916 0.15367 0.11311 1.17438 0.81412 0.75502 0.52164 0.89383 0.81990 0.91226 0.17081 0.20540 -0.01860 1.17419 0.81432 0.72731 0.67208 0.87344 0.92965 0.93177 0.12838 0.22166 0.20385 1.17420 0.81433 0.72796 0.66763 0.90499 0.92100 0.90765 0.17642 0.19501 0.17947 0.51356 0.22625 0.51537 0.22145 0.51336 0.24510 0.52116 0.27555 0.52168 0.25116 0.52199 0.24255 0.52117 0.25940 0.52199 0.25334 0.52205 0.28675 0.52135 0.23555 0.51737 0.19232 0.51736 0.23844 0.51694 0.24971 0.51387 0.26740 0.51455 0.26660 0.51811 0.26551 0.51173 0.25148 0.52226 0.25980 0.52387 0.24802 0.52241 0.26603 0.51879 0.24091 0.52091 0.24947 0.52062 0.24605 0.52068 0.24694 0.51100 0.24759 0.51218 0.26055 0.51238 0.28080 0.51207 0.25796 0.51276 0.26476 0.51176 0.27266 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 P O O O N 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 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|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 0.74231 1.22719 0.95577 1.02466 1.03787 0.33615 1.82732 1.82959 1.83114 0.16601 0.16543 0.16461 0.52755 0.55950 0.58092 0.27358 0.34366 0.15659 1.13247 0.85932 0.93900 0.97303 1.02510 1.25507 1.10623 0.32544 0.48404 0.39311 1.13246 0.85935 0.93589 0.97299 1.21708 1.04365 1.12790 0.46182 0.32173 0.46435 1.13270 0.85906 0.96215 1.01779 1.12280 1.18997 1.00363 0.45930 0.50389 0.37720 1.15936 0.83097 0.82657 0.73814 0.92823 1.19177 0.89881 0.09967 0.37655 0.03725 1.17430 0.81392 0.69781 0.85354 0.89098 0.84740 0.89866 0.09292 0.14443 0.29652 1.17433 0.81408 0.72653 0.62838 0.83084 0.87769 0.93963 0.02238 0.15354 0.22933 1.17433 0.81416 0.72953 0.65240 0.82538 0.89500 0.90883 0.02167 0.17333 0.16665 1.17439 0.81396 0.75177 0.39003 0.85679 0.80088 0.92386 -0.08353 0.09692 -0.26897 1.17435 0.81425 0.73373 0.61843 0.84209 0.89007 0.88876 0.12242 0.13514 0.16169 1.17433 0.81424 0.73170 0.62570 0.94180 0.89381 0.79262 0.17057 0.13663 0.05133 1.17439 0.81403 0.75062 0.56085 0.87442 0.81404 0.92350 0.13849 0.21766 0.19779 1.17438 0.81401 0.75247 0.55696 0.88097 0.80426 0.92964 0.12252 0.14476 0.14950 1.17426 0.81441 0.72588 0.67672 0.90335 0.88631 0.91366 0.20178 0.15577 0.23698 1.17425 0.81435 0.72614 0.68067 0.90801 0.89529 0.90218 0.20696 0.18541 0.20243 1.17444 0.81421 0.74767 0.61522 0.84045 0.93637 0.79443 0.06367 0.14735 0.09380 1.17445 0.81426 0.74826 0.60238 0.90243 0.76390 0.90285 0.13680 0.06299 0.10804 1.17442 0.81414 0.75519 0.52347 0.87256 0.80132 0.92974 0.10655 0.16860 0.07703 1.17442 0.81411 0.75506 0.53817 0.86936 0.80060 0.93390 0.07177 0.18407 0.10410 1.17442 0.81416 0.75510 0.53825 0.88569 0.80797 0.90777 0.16692 0.21594 -0.02369 1.17423 0.81435 0.72724 0.67761 0.87634 0.92370 0.91523 0.14165 0.21931 0.19096 1.17423 0.81436 0.72738 0.67503 0.90959 0.91226 0.89291 0.19530 0.19509 0.16237 0.50769 0.19919 0.51003 0.23654 0.51081 0.25063 0.51660 0.27983 0.51413 0.26283 0.51734 0.26799 0.51702 0.27140 0.51510 0.23422 0.51385 0.30602 0.51638 0.24564 0.51300 0.22785 0.51211 0.26754 0.51157 0.26697 0.50903 0.27726 0.50944 0.27818 0.51301 0.28010 0.50888 0.26483 0.51412 0.26611 0.51561 0.25661 0.51546 0.26963 0.51188 0.24861 0.51595 0.25703 0.51554 0.25514 0.51564 0.25428 0.50797 0.25441 0.50860 0.26213 0.50732 0.28954 0.50866 0.26433 0.50907 0.26539 0.50701 0.28270 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 P O O O N 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 1.250137 -0.492824 -0.537222 -0.628488 -0.087313 -0.710480 -0.396720 -0.361273 0.543893 -0.380932 -0.332752 -0.465780 -0.329468 -0.689130 -0.695687 -0.227614 -0.216367 -0.223005 -0.245574 -0.242534 -0.660614 -0.658527 0.293121 0.253428 0.238558 0.203576 0.223040 0.214673 0.211577 0.250686 0.180127 0.237977 0.259151 0.220346 0.221463 0.213715 0.212374 0.206891 0.226289 0.219769 0.227780 0.214918 0.239504 0.227021 0.229320 0.230079 0.237626 0.229268 0.203143 0.227018 0.225540 0.210293 0.00000 4.14421425e-01 4.71094752e-01 1.50988622e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0534 1.1974 3.8377 4.1559 -129.1733 -135.2471 -145.3200 -5.3458 2.0637 3.8790 7.4069 1.3330 -8.7398 -5.3458 2.0637 3.8790 74.6648 20.7957 3.0506 35.7442 -28.9699 4.6570 28.6613 -38.6621 -10.6218 9.6750 -7165.3198 -3569.0097 -1162.9836 -143.4215 -65.8077 -139.2592 -8.4383 -62.9866 3.5343 -1737.7997 -1380.1041 -814.1554 -12.9746 -20.1071 -46.6105 0 -1286.1216846 7.736E-9 6.716E-6 5.5068144,0.9910465,-6.4978609,-3.9744758,1.5343193,2.883953 C01 [X(C17H30N1O3P1)] 0.4144214 0.4710948 1.5098862 @ 0.000024409 0.000001528 0.000026000 -0.000008707 0.000001968 0.000000977 -0.000021457 0.000009959 -0.000011408 -0.000018200 0.000000959 -0.000029371 -0.000006098 -0.000008488 0.000014786 0.000017832 -0.000002300 0.000006709 0.000001055 -0.000006460 -0.000001764 0.000011545 0.000011127 0.000003797 -0.000003511 -0.000000802 0.000003635 -0.000005400 0.000007293 0.000015266 -0.000002999 0.000004416 -0.000017105 -0.000002168 0.000002305 0.000001360 -0.000000094 0.000001747 -0.000005095 0.000012842 -0.000010943 -0.000010405 -0.000001335 -0.000004635 -0.000008960 0.000000503 -0.000007709 -0.000004033 0.000014646 -0.000015431 0.000017772 -0.000000157 0.000000159 -0.000001446 0.000003575 0.000000005 0.000000031 -0.000000874 0.000001271 -0.000002895 0.000001581 0.000001892 0.000000676 -0.000006381 -0.000000275 0.000000679 -0.000000187 0.000007683 -0.000005308 -0.000000113 0.000001390 -0.000001263 -0.000003237 -0.000002570 -0.000004298 -0.000001283 0.000000515 -0.000002307 0.000000324 -0.000003872 0.000000654 0.000005108 0.000003216 -0.000005860 -0.000002618 -0.000001113 -0.000000508 0.000003688 0.000002434 0.000001132 -0.000006152 -0.000007915 0.000002957 0.000001598 0.000000349 -0.000002001 0.000002173 0.000000709 0.000001381 -0.000004462 -0.000002411 0.000002636 -0.000005165 0.000001837 0.000004545 -0.000001019 -0.000000910 0.000004396 -0.000000994 -0.000002501 0.000003185 0.000004992 0.000002322 0.000004591 0.000000277 0.000002131 -0.000002372 0.000002790 0.000001655 0.000000180 -0.000001043 0.000000677 0.000001405 -0.000004220 0.000003203 -0.000003309 -0.000000300 -0.000000469 0.000001922 0.000000929 0.000001429 -0.000002397 -0.000000012 0.000000897 -0.000000553 -0.000000243 0.000001562 -0.000001315 -0.000000449 0.000003004 0.000000089 -0.000001758 -0.000001057 0.000001057 -0.000001398 0.000000403 -0.000000536 0.000000512 0.000002376 0.000000458 0.000000653 -0.000003013 -0.000000062 0.000001003 0.000000453 0.000002295 297.1605609999998 AuxInfo=1/0/N:14,15,21,22,10,11,16,17,20,18,19,12,13,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,19.1,22.4/rA:52P4OOO1NCCCC3CCC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s5;s5;s9;s9;s10;s11;s2;s3;s12;s13;s18s19;s16;s17;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000103519 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H30NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.1605609999998 0 1 AuxInfo=1/0/N:14,15,21,22,10,11,16,17,20,18,19,12,13,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,19.1,22.4/rA:52P4OOO1NCCCC3CCC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s5;s5;s9;s9;s10;s11;s2;s3;s12;s13;s18s19;s16;s17;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6797.inp" -scrdir="/scratch/" chk=000103519-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103519 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 31 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 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 (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| 0.000135 0.000044 0.107139 0.024044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.234750e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2109.4229215942 288 660 288 89 89 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 52 52 52 1.00e+00 60 F C17H30NO3P 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 0 297.1605609999998 AuxInfo=1/0/N:14,15,21,22,10,11,16,17,20,18,19,12,13,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,19.1,22.4/rA:52P4OOO1NCCCC3CCC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s5;s5;s9;s9;s10;s11;s2;s3;s12;s13;s18s19;s16;s17;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3018020 0.1680863 0.1279109 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= 19306 NPrTT= 94946 LenC2= 16819 LenP2D= 50309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.82D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 274 275 277 277 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1285.45236924165 -1285.63488060218 -0.182511360534 -1285.59805901360 0.036821588580 -1284.86770637409 0.730352639517 -1284.86761020889 0.000096165198 -1283.90155984206 0.966050366834 -1285.01226258600 -1.110702743946 -1282.51151475933 2.500747826671 -1285.94153108132 -3.430016321989 -1286.04751183875 -0.105980757428 -1286.10741105215 -0.059899213406 -1286.11982129008 -0.012410237927 -1286.12154800651 -0.001726716432 -1286.12165306247 -0.000105055955 -1286.12167168033 -0.000018617863 -1286.12167636889 -0.000004688558 -1286.12167716923 -0.000000800342 -1286.12167729343 -0.000000124198 -1286.12167731122 -0.000000017797 -1286.12167731264 -0.000000001412 -1286.12167731284 -0.000000000200 -1286.12167731290 -0.000000000064 -1286.12167731 22 1.280120315025e+03 -7.231181585365e+03 2.555516671433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271426 IEndB= 271426 NGot= 402653184 MDV= 402481631 LenX= 402481631 LenY= 402398246 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652372 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= 760000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.27D+02 5.14D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 8.32D+01 1.47D+00. 156 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.62D-01 6.91D-02. 156 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 4.98D-05 5.68D-04. 75 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 5.52D-09 5.95D-06. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 5.14D-13 5.25D-08. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 6.98D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 708 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.626 26.538 217.717 5.057 -5.352 198.464 402.477 52.877 335.831 21.200 -12.435 408.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9568.600S 2017-07-29T19:15:06.000+02:00 -76.47625 -18.78201 -18.77728 -18.73073 -13.97415 -9.95251 -9.95134 -9.93751 -9.92682 -9.91336 -9.91273 -9.91238 -9.91119 -9.91042 -9.91031 -9.90819 -9.90104 -9.89886 -9.89339 -9.88897 -9.87745 -9.87003 -6.44740 -4.66468 -4.66388 -4.66154 -0.95038 -0.91454 -0.86432 -0.82319 -0.78758 -0.73624 -0.69174 -0.68317 -0.68155 -0.67938 -0.67207 -0.64689 -0.60967 -0.57507 -0.56075 -0.55980 -0.55404 -0.54587 -0.53499 -0.50396 -0.48842 -0.46864 -0.45362 -0.44438 -0.42714 -0.42283 -0.42114 -0.41612 -0.41105 -0.39519 -0.38821 -0.38177 -0.37907 -0.37759 -0.36941 -0.36183 -0.35789 -0.35345 -0.35046 -0.34345 -0.33913 -0.33257 -0.32793 -0.32447 -0.32037 -0.31855 -0.31564 -0.31284 -0.30827 -0.30321 -0.29949 -0.29439 -0.29054 -0.28350 -0.27617 -0.27501 -0.24375 -0.24177 -0.23124 -0.22989 -0.22782 -0.21773 -0.14696 -0.05065 -0.04418 -0.02205 0.00946 0.03634 0.05971 0.07669 0.07940 0.08399 0.08947 0.09166 0.09521 0.10105 0.10454 0.10699 0.11429 0.11821 0.11985 0.12547 0.12996 0.13241 0.13694 0.14024 0.14220 0.14674 0.15447 0.15637 0.16109 0.16442 0.16610 0.16859 0.17098 0.17567 0.17832 0.17993 0.18293 0.18327 0.18701 0.19082 0.19465 0.19693 0.20113 0.20533 0.20844 0.21551 0.22378 0.22536 0.23147 0.23736 0.24560 0.24904 0.25787 0.26332 0.26565 0.26833 0.27026 0.27345 0.27716 0.27849 0.28430 0.29278 0.29900 0.30431 0.30727 0.31861 0.32240 0.32486 0.33085 0.33505 0.34736 0.35064 0.35613 0.35912 0.36047 0.37582 0.37730 0.38196 0.39035 0.39648 0.40020 0.40578 0.41080 0.41617 0.42488 0.43044 0.43527 0.44167 0.44191 0.45255 0.46709 0.47298 0.47953 0.48280 0.49853 0.50821 0.52381 0.52469 0.54020 0.55629 0.57556 0.58658 0.59649 0.61160 0.61742 0.62268 0.63294 0.65089 0.66561 0.68689 0.71228 0.73310 0.75852 0.76865 0.78640 0.80469 0.81523 0.82701 0.84246 0.85531 0.86504 0.87091 0.88836 0.89849 0.90994 0.91055 0.92276 0.92564 0.94351 0.95003 0.95715 0.96038 0.96780 0.97704 0.98487 0.99380 1.00324 1.02369 1.04986 1.05808 1.06846 1.07134 1.07326 1.07998 1.08254 1.08571 1.09665 1.10440 1.10913 1.11165 1.11791 1.12088 1.12807 1.16100 1.16774 1.17775 1.19089 1.20597 1.21940 1.25157 1.26166 1.26530 1.26995 1.30320 1.31215 1.36074 1.36359 1.39977 1.47479 1.50814 1.52895 1.56467 1.59169 1.77061 4.72122 4.80531 4.82869 6.34859 22.33388 22.48560 22.50092 22.50808 22.53496 22.55281 22.57095 22.58919 22.61565 22.62899 22.63468 22.64386 22.66421 22.66828 22.69156 22.69990 22.77232 31.55210 41.46338 41.50694 41.56263 166.72585 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 P O O O N 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 1.250352 -0.492888 -0.537248 -0.628500 -0.087314 -0.710535 -0.396782 -0.361165 0.543766 -0.380987 -0.332726 -0.465685 -0.329436 -0.689111 -0.695639 -0.227754 -0.216292 -0.223014 -0.245571 -0.242517 -0.660625 -0.658564 0.293114 0.253453 0.238552 0.203589 0.222998 0.214667 0.211608 0.250664 0.180109 0.237962 0.259135 0.220332 0.221458 0.213706 0.212364 0.206882 0.226278 0.219819 0.227814 0.214920 0.239473 0.227038 0.229316 0.230077 0.237621 0.229270 0.203153 0.227028 0.225546 0.210285 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 P O O O N C C C C C C C C C C C C C C C C C 1.250352 -0.492888 -0.537248 -0.628500 -0.087314 -0.417421 0.095224 0.065422 0.543766 0.045289 0.098047 -0.227722 -0.070301 -0.033614 -0.050116 0.219879 0.238102 0.004024 -0.016255 -0.012440 0.009420 0.004295 0.00000 -4.75954468e-01 4.49344138e-01 -1.49820231e+00 2.70625896e+02 2.65381344e+01 2.17717393e+02 5.05680280e+00 -5.35181956e+00 1.98464464e+02 -7.7661 -4.1942 -0.0009 -0.0003 0.0004 1.3826 14.7101 19.6124 27.6027 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2551 19.4614 27.1384 31.1897 32.9876 38.5937 41.5687 45.1334 51.5771 74.0326 87.3782 103.4381 120.9163 122.1992 128.8908 155.1832 185.9743 197.5828 203.9262 217.1835 225.0384 230.7160 244.8167 249.0558 277.6208 279.9118 289.9796 293.1475 297.3956 356.1701 365.6130 397.6979 402.5531 432.4863 471.6281 486.6486 511.3296 554.1920 596.5031 606.1352 626.7744 656.6551 689.5317 705.8212 732.2920 766.8495 770.8521 792.3972 802.8785 806.2526 815.3473 828.5464 854.4510 873.7553 878.2165 893.0120 922.8859 971.7851 977.8287 989.4443 996.4861 998.9977 1016.0432 1018.0356 1024.4255 1026.8566 1031.5433 1052.5709 1059.2368 1073.5985 1080.4884 1084.5801 1103.7796 1105.5472 1111.6283 1133.6845 1135.6965 1136.9191 1172.6655 1192.4995 1198.9428 1203.9110 1224.0082 1238.3162 1253.8111 1258.4706 1262.4451 1282.1820 1306.6955 1316.9037 1333.8443 1337.8097 1339.2880 1355.0312 1357.0071 1371.6663 1376.1471 1381.3163 1383.7687 1391.5209 1393.4879 1393.8271 1441.8215 1450.7771 1456.7563 1456.9569 1458.2453 1465.1609 1471.9894 1475.5536 1477.4271 1479.5306 1480.6415 1482.0717 1488.1356 1490.3484 1493.9868 1501.4758 1590.9885 1611.8350 2872.2203 2896.3643 2976.2537 2978.1497 2980.7835 2984.6306 2985.6008 2991.6239 2993.6507 3006.6386 3010.7819 3025.0281 3034.3422 3037.1367 3039.0010 3046.4328 3070.1445 3071.5442 3074.5281 3080.7235 3086.9509 3088.1979 3090.2733 3102.3052 3109.1165 3114.9090 3119.3150 3133.5568 3146.5673 3164.2957 3.9364 3.2973 2.8454 3.2163 2.7568 2.3387 3.3143 3.6644 2.7705 3.1927 3.4061 2.2956 3.1615 3.1548 4.1806 1.5863 3.5663 3.2127 1.2947 4.2295 2.3580 1.4639 3.6657 1.2774 1.8786 2.9748 2.3925 3.0477 3.8256 3.9933 4.0350 2.3417 2.8209 5.6233 3.2819 2.9805 4.2658 3.1072 5.5650 4.9747 4.7166 5.5714 4.2471 1.7757 2.9128 1.4884 1.2630 1.3161 1.3845 1.0913 1.0920 3.7670 1.2496 3.8892 3.6840 2.0457 1.4435 2.5997 1.3966 5.5931 1.5669 1.6842 4.0306 2.8445 2.7261 2.5260 3.7243 2.4130 2.3443 2.4847 1.9226 1.8000 2.1751 2.1586 1.7790 1.4165 1.4465 1.5194 1.0581 1.1146 1.6461 2.0981 1.7634 1.6188 1.1403 1.1461 1.3971 1.1497 1.2367 1.2718 1.2858 1.2888 1.2419 1.2592 1.2508 1.2171 1.3377 4.5196 1.3630 1.3423 1.2448 1.2502 2.1289 1.0801 1.0642 1.0401 1.0411 1.0504 1.0604 1.0620 1.0513 1.0595 1.0526 2.1263 1.0721 1.0870 1.0888 1.0821 5.9995 6.0155 1.0713 1.0680 1.0354 1.0546 1.0390 1.0547 1.0584 1.0381 1.0371 1.0666 1.0839 1.0840 1.0881 1.1002 1.1074 1.1074 1.0992 1.1024 1.0981 1.1004 1.1002 1.0984 1.0981 1.1020 1.1018 1.0876 1.0885 1.0904 1.0955 1.1014 0.0004 0.0007 0.0012 0.0018 0.0018 0.0021 0.0034 0.0044 0.0043 0.0103 0.0153 0.0145 0.0272 0.0278 0.0409 0.0225 0.0727 0.0739 0.0317 0.1175 0.0704 0.0459 0.1294 0.0467 0.0853 0.1373 0.1185 0.1543 0.1993 0.2985 0.3178 0.2182 0.2693 0.6197 0.4301 0.4159 0.6571 0.5623 1.1667 1.0769 1.0917 1.4154 1.1897 0.5212 0.9203 0.5157 0.4422 0.4869 0.5258 0.4180 0.4277 1.5236 0.5375 1.7494 1.6741 0.9612 0.7244 1.4465 0.7867 3.2262 0.9167 0.9903 2.4516 1.7369 1.6856 1.5693 2.3349 1.5751 1.5497 1.6874 1.3224 1.2475 1.5613 1.5544 1.2952 1.0726 1.0993 1.1571 0.8573 0.9338 1.3941 1.7917 1.5566 1.4625 1.0561 1.0694 1.3119 1.1137 1.2441 1.2995 1.3478 1.3591 1.3125 1.3622 1.3571 1.3492 1.4926 5.0809 1.5377 1.5314 1.4242 1.4311 2.6076 1.3394 1.3306 1.3009 1.3044 1.3286 1.3537 1.3623 1.3521 1.3665 1.3597 2.7517 1.3989 1.4225 1.4318 1.4373 8.9474 9.2079 5.2072 5.2787 5.4038 5.5110 5.4393 5.5357 5.5584 5.4740 5.4760 5.6806 5.7890 5.8441 5.9026 5.9791 6.0260 6.0551 6.1045 6.1276 6.1159 6.1533 6.1773 6.1720 6.1784 6.2488 6.2752 6.2177 6.2401 6.3084 6.3907 6.4973 1.1050 0.2219 0.3422 0.1259 0.0377 1.2207 0.0422 2.0541 0.2386 0.5468 1.6723 2.8393 1.7608 4.3277 1.0003 4.9540 1.8659 4.8138 0.2812 3.2912 0.9955 1.1662 3.8232 1.8908 3.1637 10.7845 2.4730 3.0809 16.2198 18.2565 2.7722 4.8164 0.1647 18.1076 14.0248 3.5485 46.7608 13.5456 5.1310 7.3321 18.2678 81.5367 87.1991 58.7753 17.9950 34.4676 11.1346 0.3240 9.9490 4.5019 2.1491 9.3311 0.7588 182.4054 123.7852 3.9346 2.9734 12.8286 0.0965 3.7249 14.7986 29.1875 15.5478 104.5690 137.3700 15.7114 8.4440 26.8260 20.1864 24.9352 20.1684 21.7455 9.7049 15.5909 22.9465 3.2108 5.5743 24.8525 0.1017 0.1848 0.8770 29.4401 22.2966 7.6367 0.2702 2.3904 1.7714 10.6365 10.0438 1.5276 6.8996 6.2043 8.4886 4.8382 5.2294 23.9706 7.9580 1.2963 19.6886 8.3063 16.3804 37.7313 11.1362 1.0385 13.1347 10.0963 11.2819 13.6658 4.7680 1.5210 3.6112 4.9074 6.2931 21.9708 21.4553 12.1743 1.0697 4.8400 1.6283 11.1342 69.1279 81.2940 30.0841 24.5372 28.1570 37.6974 48.4405 27.9830 27.8610 13.5526 23.2474 8.0602 2.9050 15.0436 20.5138 13.0310 49.2721 6.0044 77.6610 40.7912 43.8470 34.9570 27.0816 41.4472 32.6433 6.7340 3.5141 7.4100 29.3516 27.4397 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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