Gaussian 09 GINC-KIMIK2022 CBGUSER 000194429 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.1876999999998 0 1 AuxInfo=1/0/N:19,18,21,22,23,15,16,25,13,11,14,20,12,24,17,10,8,9,7,3,5,2,6,4,1/E:(3,4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:54OO1O1OO1O1NNNCCC3CC3CCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s2s7s10;s9;s3s7s13;s10;s10;s1;s11;s13;s4s5s11;s17;s17;s17;s1s6s9;s4;s11;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s8;s8;s9;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26887.inp" -scrdir="/scratch/" chk=000194429.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194429 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 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 25 25 25 17 24 12 14 20 25 20 24 11 12 14 10 37 38 13 24 39 12 15 16 18 20 26 14 19 27 28 29 30 31 32 33 21 22 23 34 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.5084 1.3575 1.2138 1.2124 1.3723 1.4541 1.2086 1.2231 1.5001 1.4517 1.4262 1.4871 1.015 1.0188 1.4737 1.3965 1.0185 1.5749 1.5284 1.5288 1.5238 1.538 1.1401 1.5566 1.5249 1.1319 1.0992 1.0932 1.1017 1.1026 1.0961 1.0988 1.5195 1.524 1.5181 1.0943 1.101 1.1029 1.0988 1.097 1.1014 1.0962 1.1029 1.095 1.0982 1.0984 1.0949 1.0935 1.1038 1.1013 1.095 1.0942 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 20 11 11 12 10 10 37 13 13 24 8 8 8 12 12 15 7 7 7 18 18 20 2 2 7 9 9 9 14 14 19 3 3 7 10 10 10 28 28 29 10 10 10 31 31 32 1 1 1 21 21 22 11 11 11 34 34 35 13 13 13 40 40 41 4 4 5 17 17 17 43 43 44 17 17 17 46 46 47 17 17 17 49 49 50 1 1 6 4 4 4 52 52 53 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 24 25 12 14 14 37 38 38 24 39 39 12 15 16 15 16 16 18 20 26 20 26 26 7 10 10 14 19 27 19 27 27 7 13 13 28 29 30 29 30 30 31 32 33 32 33 33 21 22 23 22 23 23 34 35 36 35 36 36 40 41 42 41 42 42 5 11 11 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 6 9 9 52 53 54 53 54 54 119.704 116.463 115.7465 119.7617 123.4773 112.3112 111.8556 107.6169 119.785 118.7021 121.1131 107.4835 108.1687 108.6269 111.7573 107.3904 113.2277 111.746 109.1096 109.6258 112.6775 108.2232 105.2249 117.4255 119.1501 123.2047 107.3025 111.2243 108.9603 108.4899 111.0953 109.753 120.9628 120.5512 118.4667 111.5343 112.93 109.9839 108.4883 106.2426 107.359 111.6114 112.5946 110.3933 107.454 107.2549 107.2778 107.438 99.2548 108.129 113.4901 113.6947 113.4925 112.0179 110.264 111.8946 108.2589 108.2017 105.9527 111.1524 111.457 112.0009 107.5309 107.3869 107.0702 122.2224 109.7538 127.8735 111.8406 111.0666 111.572 106.8743 107.8945 107.352 111.3457 111.3789 111.2678 106.6244 107.993 108.0271 111.8587 111.607 111.5207 107.7424 107.9831 105.8415 126.9258 109.0092 124.0536 108.9233 110.0332 102.4658 110.8928 111.9606 112.2102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 17 17 25 25 20 20 20 12 12 12 14 14 14 11 11 14 14 11 11 12 12 37 37 37 38 38 38 24 24 24 39 39 39 13 13 39 39 8 8 15 15 16 16 8 8 8 12 12 12 16 16 16 8 8 8 12 12 12 15 15 15 7 7 7 20 20 20 26 26 26 7 7 18 18 26 26 9 9 19 19 27 27 9 9 9 14 14 14 27 27 27 1 1 1 22 22 22 23 23 23 1 1 1 21 21 21 23 23 23 1 1 1 21 21 21 22 22 22 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 24 24 20 20 25 25 25 11 11 11 11 11 11 12 12 12 12 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 24 24 24 24 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 22 23 6 9 5 11 52 53 54 18 20 26 18 20 26 2 10 2 10 3 13 3 13 12 15 16 12 15 16 14 19 27 14 19 27 1 6 1 6 2 7 2 7 2 7 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 5 4 5 4 5 3 7 3 7 3 7 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 -68.5206 173.1536 54.5771 9.8576 -171.3421 -4.1053 -179.9729 -67.1797 54.5748 174.0911 -54.1393 71.1349 -174.1181 136.9813 -97.7445 17.0025 -17.1058 157.4527 151.3143 -34.1272 160.0064 -21.5822 -7.9721 170.4393 61.8886 -58.9347 177.7915 -59.2473 179.9294 56.6555 -105.2389 136.2506 15.1341 67.5856 -50.9248 -172.0414 176.4819 -4.6756 3.8342 -177.3234 23.5414 -150.928 142.077 -32.3923 -93.1744 92.3562 -161.629 75.8854 -44.0186 80.244 -42.2415 -162.1456 -41.1873 -163.6729 76.423 177.1067 -61.9426 57.9196 -66.9303 54.0204 173.8826 56.9257 177.8764 -62.2614 -53.4479 -174.0823 68.264 -176.7231 62.6425 -55.0112 67.351 -53.2834 -170.9371 -144.9131 39.5163 -20.1821 164.2472 97.5262 -78.0444 -76.8304 104.7514 43.4337 -134.9845 164.1617 -14.2565 -54.3211 -174.2622 65.8052 -172.115 67.9439 -51.9887 66.3299 -53.6113 -173.5439 -55.3046 64.0033 -176.2631 53.3776 172.6855 -67.5809 -174.9098 -55.6019 64.1317 53.7822 -65.0898 174.3131 -59.9135 -178.7855 60.6175 168.275 49.403 -71.194 162.2216 41.4213 -76.7294 -78.5663 160.6334 42.4826 53.1451 -67.6552 174.194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 324 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= 21736 NPrTT= 109423 LenC2= 18846 LenP2D= 57287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.04D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00250 0.00305 0.00383 0.00427 0.00438 0.00450 0.00505 0.00514 0.00533 0.00579 0.00812 0.00919 0.01089 0.01293 0.01376 0.01411 0.01767 0.01852 0.02077 0.02458 0.03230 0.03357 0.03547 0.03649 0.04027 0.04318 0.04811 0.04828 0.05035 0.05170 0.05297 0.05349 0.05552 0.05560 0.05629 0.05662 0.05669 0.05675 0.05734 0.05743 0.05767 0.05811 0.05835 0.05873 0.05901 0.05916 0.06060 0.06604 0.07010 0.07073 0.07494 0.08141 0.10200 0.10637 0.13909 0.15293 0.15711 0.15876 0.15906 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16004 0.16006 0.16009 0.16017 0.16020 0.16026 0.16040 0.16050 0.16103 0.16182 0.16333 0.16801 0.17587 0.18190 0.18316 0.18596 0.19006 0.19988 0.23920 0.24179 0.24822 0.24969 0.25104 0.25289 0.25574 0.25697 0.25967 0.26996 0.27298 0.28391 0.28928 0.29222 0.29522 0.29740 0.29928 0.30004 0.30195 0.30263 0.30636 0.30827 0.31857 0.31972 0.33242 0.33267 0.33384 0.33489 0.33522 0.33554 0.33570 0.33628 0.33779 0.33816 0.33860 0.33885 0.33904 0.34036 0.34102 0.34110 0.34165 0.34246 0.34259 0.34279 0.34293 0.34330 0.34361 0.34424 0.34559 0.35519 0.37405 0.37760 0.39693 0.41110 0.44568 0.44591 0.45074 0.45754 0.50969 0.54095 0.56663 0.65485 0.77976 0.95357 0.97516 1.00068 RFO step: Lambda=-6.77726741D-07. 1 2 3 0.00251843 0.00000330 0.00000000 0.00000102 0.00000008 0.00000008 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 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 2.88606 2.62603 2.38468 2.38537 2.62082 2.80289 2.36587 2.39558 2.84389 2.74256 2.67457 2.80898 1.94467 1.94375 2.78097 2.61111 1.93127 2.98472 2.91979 2.92870 2.90454 2.91422 2.09089 2.94112 2.91532 2.08067 2.07627 2.09263 2.08443 2.07943 2.08904 2.08564 2.91240 2.90662 2.91380 2.08795 2.08181 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1.89754 1.92946 1.93059 1.91772 1.89345 1.89519 1.89665 1.90594 1.92692 1.93571 1.89610 1.90052 1.89803 2.20957 1.90618 2.16737 1.91546 1.92426 1.82840 1.90942 1.94181 1.94328 -1.16025 3.06120 1.00070 0.12228 -3.03189 -0.06574 -3.10399 -1.07964 1.02479 3.11728 -1.09884 1.15469 3.09672 2.35392 -1.67573 0.26630 -0.34827 2.65173 2.48106 -0.80213 2.65942 -0.49263 -0.14749 2.98364 1.25534 -0.89859 -2.99761 -0.93031 -3.08424 1.09992 -1.85099 2.33733 0.26062 1.11232 -0.98255 -3.05926 3.09309 -0.06071 0.12872 -3.02508 0.59263 -2.40490 2.66257 -0.33495 -1.43262 1.85304 -2.96422 1.17742 -0.88540 1.24211 -0.89944 -2.96226 -0.91181 -3.05337 1.16700 -3.13894 -1.03130 1.03635 -1.11513 0.99251 3.06016 1.10055 -3.07499 -1.00735 -0.98507 -3.06108 1.13843 3.11327 1.03725 -1.04642 1.09826 -0.97776 -3.06143 -2.50530 0.74009 -0.28295 2.96244 1.78176 -1.25603 -1.34000 1.81172 0.77777 -2.35370 2.88777 -0.24370 -1.00232 -3.09292 1.10554 -3.09698 1.09561 -0.98912 1.04796 -1.04264 -3.12736 -0.97729 1.13574 -3.05494 0.96919 3.08223 -1.10846 -3.10172 -0.98868 1.10382 1.01488 -1.08277 3.10638 -1.01261 -3.11026 1.07889 3.04671 0.94906 -1.14497 2.94194 0.85832 -1.24676 -1.21954 2.98004 0.87496 0.99426 -1.08936 3.08875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000030 0.009038 0.002518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.346212e-06 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 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 25 25 25 17 24 12 14 20 25 20 24 11 12 14 10 37 38 13 24 39 12 15 16 18 20 26 14 19 27 28 29 30 31 32 33 21 22 23 34 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.5272 1.3896 1.2619 1.2623 1.3869 1.4832 1.252 1.2677 1.5049 1.4513 1.4153 1.4864 1.0291 1.0286 1.4716 1.3817 1.022 1.5794 1.5451 1.5498 1.537 1.5421 1.1065 1.5564 1.5427 1.101 1.0987 1.1074 1.103 1.1004 1.1055 1.1037 1.5412 1.5381 1.5419 1.1049 1.1016 1.1007 1.1032 1.1048 1.1031 1.1044 1.1014 1.1055 1.1036 1.1034 1.1046 1.1054 1.1042 1.1014 1.1025 1.1032 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 17 20 11 11 12 10 10 37 13 13 24 8 8 8 12 12 15 7 7 7 18 18 20 2 2 7 9 9 9 14 14 19 3 3 7 10 10 10 28 28 29 10 10 10 31 31 32 1 1 1 21 21 22 11 11 11 34 34 35 13 13 13 40 40 41 4 4 5 17 17 17 43 43 44 17 17 17 46 46 47 17 17 17 49 49 50 1 1 6 4 4 4 52 52 53 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 24 25 12 14 14 37 38 38 24 39 39 12 15 16 15 16 16 18 20 26 20 26 26 7 10 10 14 19 27 19 27 27 7 13 13 28 29 30 29 30 30 31 32 33 32 33 33 21 22 23 22 23 23 34 35 36 35 36 36 40 41 42 41 42 42 5 11 11 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 6 9 9 52 53 54 53 54 54 120.4376 115.2288 114.2014 121.4685 121.76 112.7611 111.792 110.5129 122.3544 118.7552 118.1241 107.5558 106.8571 107.6902 114.5214 108.1206 111.8062 112.5029 108.2847 108.0019 115.6673 108.4253 103.3376 117.0919 118.9491 123.4861 108.9337 111.0931 106.7363 108.9508 111.8957 109.2344 121.9666 118.7835 119.2489 112.0908 111.579 107.4 109.1017 108.5216 108.0085 110.8074 110.2921 108.1656 108.9746 110.1048 108.4626 109.0746 101.587 109.3408 111.7689 112.833 111.6054 109.6779 109.432 111.7964 108.528 109.5052 107.8285 109.5063 110.6556 110.5829 108.6835 109.5158 107.855 123.6869 111.9603 124.0613 110.504 110.8414 109.4225 109.0947 108.1943 108.7235 110.5559 110.6193 109.8702 108.4866 108.585 108.6677 109.1955 110.4085 110.9156 108.6371 108.8857 108.7519 126.5977 109.22 124.1777 109.7437 110.253 104.7607 109.4016 111.2579 111.3439 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 24 24 24 17 17 25 25 20 20 20 12 12 12 14 14 14 11 11 14 14 11 11 12 12 37 37 37 38 38 38 24 24 24 39 39 39 13 13 39 39 8 8 15 15 16 16 8 8 8 12 12 12 16 16 16 8 8 8 12 12 12 15 15 15 7 7 7 20 20 20 26 26 26 7 7 18 18 26 26 9 9 19 19 27 27 9 9 9 14 14 14 27 27 27 1 1 1 22 22 22 23 23 23 1 1 1 21 21 21 23 23 23 1 1 1 21 21 21 22 22 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 24 24 20 20 25 25 25 11 11 11 11 11 11 12 12 12 12 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 24 24 24 24 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 21 22 23 6 9 5 11 52 53 54 18 20 26 18 20 26 2 10 2 10 3 13 3 13 12 15 16 12 15 16 14 19 27 14 19 27 1 6 1 6 2 7 2 7 2 7 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 5 4 5 4 5 3 7 3 7 3 7 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -66.4788 175.3914 57.3364 7.0476 -173.7067 -3.7985 -177.8127 -61.8907 58.6816 178.5763 -62.9694 66.1295 177.4039 134.9161 -95.985 15.2894 -19.9734 152.0386 142.0831 -45.9049 152.2176 -28.1438 -8.5467 171.092 71.9127 -51.5034 -171.772 -53.3274 -176.7435 62.9879 -106.0936 133.886 14.8932 63.6859 -56.3345 -175.3273 177.2327 -3.4992 7.3918 -173.3402 34.1615 -137.7106 152.7571 -19.115 -81.8708 106.2571 -169.8531 67.4419 -50.7448 71.1576 -51.5475 -169.7342 -52.2584 -174.9634 66.8499 -179.8861 -59.1316 59.3369 -63.9414 56.8132 175.2817 63.0201 -176.2253 -57.7569 -56.4738 -175.4223 65.1887 178.3663 59.4178 -59.9712 62.9068 -56.0417 -175.4307 -143.5472 42.465 -16.2463 169.7659 102.0692 -71.9186 -76.6158 103.734 44.7206 -134.9296 165.6108 -14.0395 -57.432 -177.2162 63.3388 -177.4422 62.7736 -56.6714 60.0507 -59.7336 -179.1785 -55.9775 65.0918 -175.0118 55.549 176.6183 -63.4854 -177.7002 -56.6309 63.2654 58.1733 -62.02 178.0052 -58.0003 -178.1936 61.8316 174.5853 54.3921 -65.5827 168.604 49.2251 -71.3981 -69.8237 170.7974 50.1742 57.0141 -62.3648 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 0 330.1876999999998 AuxInfo=1/0/N:19,18,21,22,23,15,16,25,13,11,14,20,12,24,17,10,8,9,7,3,5,2,6,4,1/E:(3,4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:54OO1O1OO1O1NNNCCC3CC3CCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s2s7s10;s9;s3s7s13;s10;s10;s1;s11;s13;s4s5s11;s17;s17;s17;s1s6s9;s4;s11;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s8;s8;s9;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3464080 0.1475891 0.1219787 -18.74833 -14.05280 -14.02871 -13.96582 -10.04622 -10.02564 -10.02063 -10.01217 -9.97131 -9.96541 -9.95903 -9.94753 -9.94591 -9.89805 -9.88459 -9.88382 -9.88092 -9.87667 -9.87651 -9.86562 -1.02987 -1.02471 -1.00815 -0.99541 -0.94694 -0.94374 -0.86456 -0.85543 -0.81032 -0.74565 -0.72068 -0.70657 -0.68504 -0.65661 -0.63085 -0.62750 -0.62329 -0.61838 -0.59446 -0.58494 -0.55384 -0.53952 -0.52979 -0.51588 -0.48138 -0.47307 -0.46785 -0.45475 -0.44179 -0.43678 -0.43231 -0.42422 -0.41808 -0.41718 -0.40819 -0.40646 -0.40489 -0.39623 -0.39122 -0.39067 -0.37896 -0.37689 -0.37404 -0.36995 -0.35917 -0.35684 -0.34900 -0.34523 -0.34223 -0.34062 -0.34053 -0.33565 -0.33148 -0.31795 -0.31751 -0.31583 -0.31128 -0.30765 -0.30575 -0.30437 -0.30051 -0.29712 -0.29458 -0.25724 -0.25236 -0.24876 -0.24056 -0.23314 -0.22874 -0.22560 -0.20937 -0.18095 -0.07799 -0.03605 -0.02026 -0.00001 0.04587 0.05718 0.06840 0.07087 0.07433 0.08019 0.08772 0.09502 0.10193 0.11282 0.11470 0.11925 0.11997 0.12484 0.12789 0.13274 0.13572 0.14190 0.14295 0.14493 0.14953 0.15207 0.15621 0.15983 0.16136 0.16329 0.16972 0.17143 0.17301 0.17872 0.18114 0.18399 0.18551 0.19182 0.19442 0.20043 0.20382 0.20466 0.20791 0.21130 0.21503 0.21982 0.22069 0.22371 0.23359 0.24125 0.24748 0.24846 0.25911 0.26464 0.26574 0.27042 0.27470 0.27661 0.28181 0.29200 0.29770 0.29880 0.30410 0.31004 0.31673 0.32127 0.32479 0.33127 0.33364 0.34501 0.34854 0.35414 0.35884 0.36348 0.37015 0.37600 0.38652 0.39164 0.39510 0.40433 0.40930 0.41410 0.42292 0.42366 0.44198 0.44596 0.45986 0.46519 0.46726 0.47293 0.48506 0.49806 0.50223 0.50743 0.51571 0.51806 0.52410 0.53124 0.53764 0.54321 0.55390 0.57450 0.58765 0.59142 0.60330 0.60868 0.61780 0.63642 0.65673 0.67322 0.67742 0.69695 0.70881 0.71179 0.73118 0.75197 0.76345 0.79244 0.80621 0.81311 0.82350 0.83054 0.83316 0.84681 0.86979 0.87700 0.88149 0.89895 0.89918 0.90946 0.91622 0.92896 0.93285 0.94818 0.95606 0.96800 0.97223 0.98918 0.99474 0.99885 1.01210 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0.00063 0.00030 0.00063 -0.03516 0.00217 0.02176 0.10352 0.00244 -0.00395 -0.00647 -0.00080 -0.03355 0.01676 0.01915 -0.03235 -0.00291 0.06007 0.01132 0.04342 0.02221 -0.00558 0.02327 0.00253 0.00729 0.02359 0.04766 0.05559 -0.05932 0.04291 0.03313 0.06444 0.08390 0.04659 -0.14335 -0.06199 -0.10055 -0.01514 0.02982 0.01530 -0.01432 -0.00967 0.00301 0.01803 0.00260 -0.01976 0.02951 -0.01492 0.03535 -0.00995 -0.08229 -0.04764 0.00451 0.02782 -0.03260 -0.06673 -0.01608 -0.01451 -0.00135 0.00459 -0.01090 -0.00554 0.02848 -0.00047 0.00528 -0.00097 0.00060 0.00378 0.00565 0.00100 -0.01676 -0.00089 -0.00193 0.02555 0.00502 -0.00048 -0.02255 -0.01496 -0.00413 0.02927 0.00957 0.00165 -0.01423 0.00468 0.01027 -0.01825 0.00745 -0.02528 0.01044 0.01501 0.01733 -0.01922 -0.03688 0.00991 -0.04977 0.00545 0.07336 0.06205 -0.00786 -0.00398 0.02750 -0.05134 -0.07199 -0.05263 -0.01032 -0.02004 0.01888 0.00402 0.00464 0.00759 -0.01301 -0.02306 0.00459 -0.00003 0.03390 0.01832 0.03958 -0.04229 -0.01751 0.00262 -0.02115 0.01037 -0.00407 -0.01280 -0.02296 0.06177 0.00942 0.00304 0.02246 0.02200 -0.01920 -0.04142 0.05678 -0.01405 0.02439 0.01349 0.01413 -0.01693 -0.02059 0.03200 0.01407 0.01221 -0.01940 -0.01528 -0.00678 0.00462 0.00718 0.02181 0.00843 -0.01724 0.01934 -0.00424 0.00915 0.01897 -0.03121 0.01980 -0.05108 0.00009 -0.01867 0.01287 -0.00465 0.00931 -0.00896 0.01446 0.00254 0.01110 -0.02151 0.00845 0.01056 0.05438 0.00598 -0.01647 0.05485 0.00147 0.03455 -0.00279 -0.00882 -0.03863 0.01098 -0.04070 0.16783 -0.01662 -0.08562 0.08183 0.04209 -0.03818 -0.03329 0.01419 -0.11662 -0.01962 -0.01879 -0.14021 0.07076 -0.18480 0.23463 0.12552 0.24875 -0.02256 -0.14570 -0.21404 0.17088 -0.03688 0.13413 -0.14009 -0.11759 0.00649 0.11157 -0.02464 -0.16825 -0.10955 0.16468 -0.17085 -0.12830 -0.23303 -0.06529 -0.28739 -0.53202 -0.50727 -0.44707 -0.10797 -0.22877 0.34841 -0.14321 -0.21452 -0.00027 0.29361 0.13613 0.26148 0.35438 0.07561 0.02504 0.14881 0.43745 0.14919 -0.00463 0.16725 0.10203 0.11556 -0.09010 0.13491 -0.10957 -0.02113 -0.03522 0.03260 -0.01888 -0.03265 0.09235 0.03169 -0.04158 -0.05230 -0.02768 -0.05712 0.00277 0.00315 -0.00155 0.00012 -0.00777 0.01950 0.00448 -0.00279 0.00465 -0.00048 0.00068 0.00037 0.00139 -0.00013 0.00388 -0.00150 -0.00009 -0.00032 -0.00005 0.00613 0.00049 -0.00097 0.00017 -0.00094 -0.00410 -0.00052 0.00002 0.00014 0.00006 -0.00050 -0.00001 0.00006 0.00009 0.00001 -0.00006 -0.00025 0.00001 -0.00002 0.00033 -0.00004 0.00101 -0.00013 0.00241 -0.00005 0.00013 0.00004 0.00002 0.00008 -0.00008 -0.00005 0.00333 -0.00163 -0.00336 -0.00244 0.00886 -0.00162 -0.00255 0.00091 0.00114 -0.00168 -0.00370 0.00166 0.00061 0.00739 0.00046 -0.00139 0.00060 -0.00052 -0.00305 0.00220 0.00575 -0.00828 0.00011 0.02418 0.00007 0.01179 0.00663 -0.00229 0.01434 -0.00219 0.00439 0.00888 0.02212 0.03789 -0.04666 0.03192 0.01928 0.04397 0.05683 0.03568 -0.10208 -0.04638 -0.07596 -0.01150 0.02486 0.01091 -0.00832 -0.00808 0.00388 0.01511 0.00145 -0.01789 0.02527 -0.01877 0.03138 -0.00913 -0.07851 -0.04233 0.00035 0.02244 -0.02896 -0.06159 -0.01217 -0.00848 0.00326 -0.00363 0.00478 0.00298 -0.01496 -0.00358 -0.00196 0.00082 -0.00282 -0.00506 -0.00614 -0.01085 -0.12688 0.00028 -0.04232 0.15001 0.00575 -0.14604 -0.20434 -0.06432 -0.02064 0.23490 0.14344 0.02750 -0.16531 0.08925 0.01170 -0.21143 0.15185 -0.62682 0.18376 0.14665 0.31482 -0.31859 -0.43629 0.06102 -0.66970 0.17111 0.89380 0.81959 -0.05965 0.01542 0.38747 -0.58230 -0.82540 -0.47776 -0.16917 -0.11770 0.44140 0.21680 0.09718 0.30604 -0.37897 -0.05147 0.26388 0.23960 0.23912 0.36086 0.47952 -0.18188 -0.00439 0.06164 -0.10856 0.18422 -0.10802 -0.14148 -0.09868 0.41870 0.10287 -0.07752 0.08318 0.13679 0.00105 -0.62512 0.35327 0.00415 0.32338 0.24028 0.57415 -0.49226 -0.30734 0.21324 0.14013 0.16154 -0.54129 0.00144 -0.04731 0.27746 -0.16501 0.06809 -0.02018 -0.22403 0.32924 0.25946 -0.08379 0.08559 -0.22323 0.48882 -0.49025 -0.05045 -0.09483 -0.01705 0.14378 -0.02065 0.23540 0.33680 0.09032 0.10799 -0.42161 0.15369 -0.05792 0.45591 -0.05105 -0.09545 0.25076 -0.08732 -0.07553 -0.06177 -0.11718 0.01791 -0.07173 -0.05428 -0.34196 0.05779 0.08474 0.02105 0.46409 -0.54934 0.06158 -0.18179 0.19573 -0.26796 0.24973 0.08495 -0.80129 0.53266 -0.97766 -0.33217 -0.27147 0.01707 0.26024 0.47031 -0.34203 -0.00124 -0.31689 0.26104 0.14715 -0.02163 -0.16590 -0.05473 0.21384 0.07288 -0.53627 0.29093 0.37089 0.36130 0.11252 0.48801 0.99706 0.95819 0.82432 0.30054 0.48663 -0.65642 0.15729 0.44032 0.10141 -0.38857 -0.11706 -0.36907 -0.43806 -0.12758 -0.07734 -0.21394 -0.66955 -0.20820 -0.01676 -0.23660 -0.21876 -0.15064 -0.02172 -0.24472 -0.09542 0.04205 -0.10809 0.03838 -0.06351 0.19444 0.23797 0.03122 -0.21983 -0.23380 0.14004 0.19932 -0.00497 -0.00256 -0.00366 -0.00368 0.02493 -0.12171 -0.02140 0.00884 -0.01290 0.01045 0.00339 0.00912 0.00154 0.00567 -0.02398 0.01213 0.00134 -0.00512 -0.00393 0.04582 -0.00022 -0.01641 -0.00631 0.00473 0.02751 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 2.8635 0.2817 1.7216 3.3530 -151.3651 -138.2612 -151.1870 -4.6223 -8.9050 0.6672 -4.4273 8.6766 -4.2493 -4.6223 -8.9050 0.6672 83.6509 -62.5057 -53.5734 1.0237 -33.9776 -12.6879 -31.6653 -12.3230 -8.1650 -10.1659 -8450.6585 -2607.1150 -1280.5342 -7.6047 -30.5734 -38.8473 153.3979 111.0858 176.7405 -1797.8698 -1561.7156 -686.4613 58.5650 55.0031 11.5087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.1876999999998 AuxInfo=1/0/N:19,18,21,22,23,15,16,25,13,11,14,20,12,24,17,10,8,9,7,3,5,2,6,4,1/E:(3,4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:54OO1O1OO1O1NNNCCC3CC3CCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s2s7s10;s9;s3s7s13;s10;s10;s1;s11;s13;s4s5s11;s17;s17;s17;s1s6s9;s4;s11;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s8;s8;s9;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3425060 0.1409296 0.1162824 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= 294 294 294 294 294 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 18701 LenP2D= 56528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.05D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1240.40711072472 -1240.20356764260 0.203543082117 -1240.90687284614 -0.703305203545 -1240.99409212142 -0.087219275278 -1241.14171771426 -0.147625592838 -1241.15428069820 -0.012562983938 -1241.15575593265 -0.001475234452 -1241.15597280466 -0.000216872010 -1241.15599657764 -0.000023772981 -1241.15621158021 -0.000215002573 -1241.15621365084 -0.000002070623 -1241.15621300411 0.000000646730 -1241.15621555194 -0.000002547836 -1241.15621562641 -0.000000074463 -1241.15621562925 -0.000000002847 -1241.15621562951 -0.000000000257 -1241.15621562963 -0.000000000116 -1241.15621562960 0.000000000030 -1241.15621563 18 1.236549313770e+03 -8.032029896328e+03 2.989430851831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. 1.12657956e+00 1.10843769e-01 6.77342376e-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 8 8 7 7 7 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 0.004220960 0.005707748 -0.014073877 0.003134611 -0.068367031 0.006731272 -0.021864567 0.030771709 -0.055797564 -0.005209422 0.000143241 0.016318166 0.015485502 0.009882007 -0.062752935 -0.000530065 -0.025625427 0.054900358 0.010134777 0.010277358 0.003862574 -0.000346882 0.007712989 -0.008674604 0.000697500 -0.004256646 0.015473394 -0.000038150 -0.006260805 0.005759748 0.004915081 0.006511853 0.003410229 0.004118180 0.058045697 -0.009080534 0.001697317 -0.005295855 0.007946335 0.020322748 -0.029214099 0.055375660 -0.005633143 0.014127357 -0.005163438 -0.000496863 0.008960558 -0.015105977 -0.001791893 0.007206055 -0.005057908 -0.003157337 -0.011491352 0.010143648 -0.000795603 0.010222753 -0.000835717 -0.018198236 0.001548756 0.051257957 0.003959131 0.002434684 0.012898630 0.006003306 -0.002591383 -0.006765597 -0.009090535 -0.011799725 0.002825972 -0.017762994 0.034660792 -0.043593318 0.000997721 -0.004478683 0.004149399 -0.014639736 -0.016171045 -0.009736830 0.000359324 0.010019665 -0.019249294 0.001225145 -0.000420687 0.000980768 0.001771969 -0.001909677 0.008523101 -0.002260466 -0.003344631 -0.001280436 -0.002104870 -0.003145290 0.002643276 0.000228145 -0.007750208 0.000138036 -0.005856157 0.000229067 0.001907300 -0.001847783 0.007685537 0.001746279 0.001622773 0.001824286 0.000215325 0.001405434 0.002001374 -0.000151328 -0.001974026 0.001738515 0.013650341 0.001440733 -0.006856037 -0.006742905 0.002005499 -0.001625177 -0.002178322 0.004046712 -0.000614101 0.002303779 -0.004451633 -0.000603845 0.003274656 -0.000773461 -0.001952881 -0.002709731 0.002161394 0.004774761 -0.003947524 -0.000888279 -0.001849897 -0.001087611 0.005248289 -0.004878778 -0.001616296 0.001129865 0.003896575 0.002455477 -0.003508834 -0.002666076 -0.000975952 0.005487281 -0.004187198 0.000648506 0.007621162 -0.003409572 -0.002171298 0.001879297 0.001531523 -0.002556269 0.002024773 0.001184319 0.001304895 -0.000258068 -0.004411211 -0.004634309 0.005015361 -0.001703400 -0.003463214 0.003119015 -0.006218463 -0.001442292 0.068367031 0.015002217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1241.18423521282 -1241.18427284540 -0.000037632582 -1241.18427209671 0.000000748691 -1241.18427309515 -0.000000998439 -1241.18427316569 -0.000000070538 -1241.18427318295 -0.000000017256 -1241.18427318456 -0.000000001618 -1241.18427318459 -0.000000000028 -1241.18427318471 -0.000000000116 -1241.18427318 9 1.235323276342e+03 -7.950347970250e+03 2.949386522380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807570 -18.793637 -18.766275 -18.761802 -18.756379 -18.747269 -14.061502 -14.034673 -13.973951 -10.048322 -10.028350 -10.024724 -10.018465 -9.974596 -9.967508 -9.962634 -9.954569 -9.949108 -9.901313 -9.893829 -9.888298 -9.884654 -9.883696 -9.882637 -9.872788 -1.009449 -1.003024 -0.985597 -0.967959 -0.929455 -0.924125 -0.865692 -0.858733 -0.811949 -0.740963 -0.720367 -0.707597 -0.682698 -0.654517 -0.626669 -0.625415 -0.624085 -0.618144 -0.600176 -0.588249 -0.554807 -0.540594 -0.527710 -0.518138 -0.480268 -0.472747 -0.463678 -0.449071 -0.441246 -0.436712 -0.428906 -0.416217 -0.414553 -0.411997 -0.406081 -0.403891 -0.400019 -0.392493 -0.388113 -0.386411 -0.377459 -0.372834 -0.370050 -0.365297 -0.359182 -0.354470 -0.345800 -0.344131 -0.342794 -0.341332 -0.338897 -0.333570 -0.332691 -0.322085 -0.321324 -0.318858 -0.315455 -0.307218 -0.306451 -0.305152 -0.302042 -0.297115 -0.291333 -0.255503 -0.250337 -0.247520 -0.239342 -0.230422 -0.226675 -0.225000 -0.213310 -0.184785 -0.090895 -0.042982 -0.035424 -0.009751 0.037945 0.047702 0.061369 0.068551 0.073872 0.078854 0.083059 0.091118 0.099258 0.108642 0.112221 0.115426 0.116604 0.121091 0.122424 0.128023 0.129618 0.134921 0.138175 0.139743 0.145746 0.150200 0.150791 0.155224 0.157138 0.161067 0.161768 0.166087 0.171169 0.175511 0.177380 0.177832 0.183150 0.187112 0.188981 0.193301 0.195582 0.198774 0.202735 0.203218 0.208243 0.210330 0.211205 0.215913 0.231543 0.233493 0.243861 0.245910 0.250318 0.254937 0.256964 0.265961 0.268326 0.270053 0.277436 0.283858 0.285760 0.289617 0.290954 0.294836 0.306693 0.314761 0.315697 0.316405 0.327836 0.332181 0.336596 0.349482 0.351646 0.357384 0.367403 0.370913 0.373317 0.379737 0.383735 0.391035 0.395936 0.400793 0.407027 0.414384 0.427346 0.434594 0.447884 0.453409 0.455963 0.463896 0.468222 0.475798 0.478178 0.486829 0.490214 0.503337 0.513027 0.518733 0.520327 0.535256 0.541179 0.552163 0.573845 0.580689 0.592831 0.597995 0.612524 0.629823 0.644220 0.659775 0.685756 0.694366 0.702994 0.706485 0.717977 0.743196 0.757721 0.780082 0.786214 0.799273 0.814554 0.820104 0.830366 0.836748 0.854897 0.870175 0.876953 0.883713 0.887043 0.906432 0.910985 0.916059 0.924884 0.929769 0.945435 0.952260 0.961946 0.965913 0.977224 0.988379 0.991400 1.007830 1.015136 1.024298 1.028336 1.057391 1.064416 1.069284 1.076287 1.088499 1.093683 1.102643 1.104558 1.112016 1.115221 1.122783 1.126849 1.140252 1.144008 1.153252 1.157729 1.165655 1.174859 1.203591 1.209474 1.225890 1.238912 1.244338 1.249081 1.262261 1.284322 1.305713 1.315352 1.325148 1.352117 1.378966 1.443191 1.472618 1.526281 1.558823 1.709967 1.723848 1.740512 1.774980 1.785159 1.826414 22.364892 22.403754 22.440985 22.457811 22.492323 22.517113 22.574993 22.593112 22.604010 22.628784 22.629261 22.634644 22.645648 22.655481 22.666199 22.671877 31.492201 31.503905 31.535520 41.517776 41.548807 41.550621 41.557361 41.572801 41.600983 29.115644 29.115733 29.116160 29.116170 29.116523 29.117493 22.044680 22.044899 22.048612 15.959274 15.956767 15.956677 15.956630 15.962812 15.958063 15.956993 15.961038 15.958216 15.956091 15.955894 15.955537 15.955733 15.955568 15.955569 15.955470 2.466341 2.397319 2.413129 2.619643 2.814943 2.731884 2.194364 2.047640 1.752295 1.512768 1.598154 1.628499 1.573429 1.649283 1.465614 1.450233 1.347381 1.362169 1.514190 1.776454 1.647510 1.555385 1.574260 1.737448 1.467551 1.639418 1.390672 1.533354 1.363956 1.315687 1.309382 1.445068 1.566256 1.555164 1.727403 1.582919 1.391053 1.476614 1.695976 1.401223 1.518951 1.633184 1.346125 1.380695 1.535468 1.362119 1.216688 1.344491 1.224885 1.260528 1.246331 1.318666 1.371644 1.326322 1.082123 1.375953 1.433222 1.532682 1.519973 1.351497 2.037799 1.402746 1.870311 2.306560 2.188484 2.313489 2.169130 2.341451 2.395147 2.389456 2.251282 1.769964 2.117740 2.313395 2.299565 2.385117 1.905120 2.374071 1.408352 1.239110 1.174136 1.385707 1.218319 1.696192 1.331018 1.322062 1.287176 1.313878 1.650372 1.561957 1.292441 1.286844 1.484779 1.313607 1.306226 1.378915 1.587290 1.293537 1.506793 1.286099 1.523734 1.342743 0.913446 1.202022 0.874956 1.399880 1.296199 1.298670 1.301611 1.352848 1.382136 1.489321 1.480388 1.343906 1.476672 1.269857 1.290189 1.384898 1.456052 1.596896 1.398059 1.505285 1.646124 1.773228 1.400031 2.004352 1.359615 1.705913 1.504335 1.671982 1.712968 1.387100 1.512408 1.841462 1.883297 2.020348 1.785174 1.628896 1.825605 2.329913 1.504686 1.786726 1.782671 1.814968 1.811911 2.236223 1.637709 1.898310 2.333279 2.180434 2.458477 2.145851 2.445417 2.306827 2.054669 2.042078 2.562328 2.141906 2.333340 2.269284 2.148049 2.404270 2.354221 2.384985 2.385576 2.456290 2.567513 2.163071 2.156174 2.187045 2.107927 2.152523 2.172839 2.177150 2.257581 2.247287 2.170675 2.096373 2.232325 2.321249 2.317541 2.218419 2.210533 2.260690 2.140272 2.366569 2.444673 2.586727 2.676868 2.542882 2.695479 2.704342 2.791783 2.838290 2.828660 2.776480 2.887434 2.882349 2.835680 2.769356 2.853311 2.845823 2.818980 2.718750 2.892099 3.010193 2.998509 2.852625 3.014571 2.948520 2.943995 3.033625 2.966511 2.738523 2.852667 2.793888 2.870431 2.699257 2.711227 2.663794 2.694004 2.663280 2.661414 2.753989 2.698159 2.700720 2.720051 2.706693 2.674137 2.676281 2.783638 2.684453 2.765061 2.798057 2.806808 2.824964 2.838748 2.887661 2.784913 2.900875 2.832086 2.842795 2.834685 2.839294 3.204442 2.961399 2.958414 3.207287 3.468055 3.637359 4.001069 3.711420 5.165341 5.110025 5.174790 5.308637 5.319484 5.412972 57.397815 57.407377 57.402333 57.403446 57.415002 57.392889 57.404348 57.406734 57.403986 57.383019 57.387400 57.378355 57.396336 57.385127 57.385784 57.391304 80.072714 80.072803 80.072787 105.847386 105.842421 105.844216 105.845522 105.841088 105.838078 1.235323276342D+03 PT16806.900S 2017-10-21T03:22:50.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13232 0.85933 0.94369 0.89661 1.07135 1.18944 1.18699 0.25288 0.40341 0.36227 1.13243 0.85921 0.96975 0.85032 1.30206 1.08402 1.02822 0.41419 0.19047 0.36348 1.13241 0.85921 0.96805 0.84819 1.13543 1.23558 1.05379 0.33910 0.39351 0.24157 1.13234 0.85931 0.94951 0.87829 1.21833 1.01734 1.20745 0.41814 0.17835 0.39449 1.13243 0.85920 0.96889 0.85172 1.07136 1.26502 1.08110 0.35456 0.43083 0.21643 1.13239 0.85930 0.96164 0.85019 1.24888 1.12003 1.06245 0.43452 0.37449 0.25899 1.15932 0.83082 0.82324 0.77278 0.98336 1.00127 1.06709 0.16998 0.14372 0.29110 1.15940 0.83097 0.84184 0.80240 1.09016 0.99177 0.97981 0.43670 0.23847 0.17418 1.15911 0.83118 0.81743 0.72467 0.97986 1.12628 1.01569 0.17789 0.36149 0.19609 1.17443 0.81392 0.73542 0.50380 0.78550 0.85640 0.89842 0.00994 -0.04147 0.05012 1.17432 0.81396 0.72848 0.63647 0.86604 0.88799 0.84963 0.08053 0.10917 0.02289 1.17463 0.81376 0.79728 0.32445 0.86542 0.86394 0.72457 0.07411 0.07337 0.11628 1.17432 0.81406 0.72718 0.61368 0.79982 0.90535 0.89447 0.03278 0.09882 0.12382 1.17454 0.81391 0.79465 0.24904 0.83687 0.82243 0.82528 0.07031 0.08005 0.08667 1.17419 0.81425 0.72245 0.71637 0.94305 0.87993 0.91150 0.26736 0.15948 0.20158 1.17419 0.81422 0.72407 0.70860 0.95316 0.93966 0.84004 0.24949 0.24581 0.10832 1.17457 0.81390 0.75979 0.42513 0.75393 0.80599 0.92226 -0.00366 -0.00336 -0.01858 1.17418 0.81428 0.72241 0.70751 0.92472 0.93473 0.87528 0.21631 0.20233 0.16050 1.17419 0.81429 0.72354 0.70915 0.93307 0.85606 0.94186 0.22659 0.13279 0.23426 1.17458 0.81388 0.80892 0.20278 0.77967 0.83362 0.85088 0.12815 0.03078 0.06772 1.17419 0.81428 0.72528 0.69489 0.91266 0.92307 0.90292 0.19290 0.21973 0.18451 1.17421 0.81422 0.72791 0.69441 0.92023 0.93364 0.87585 0.21139 0.23424 0.14763 1.17417 0.81428 0.72289 0.71183 0.93040 0.86784 0.94655 0.19150 0.14797 0.25047 1.17442 0.81426 0.80262 0.10241 0.83642 0.82233 0.84880 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13237 0.85932 0.94536 0.90670 1.04333 1.20404 1.17477 0.25158 0.42457 0.37760 1.13252 0.85913 0.97298 0.87511 1.30350 1.05669 1.01526 0.42708 0.20559 0.37244 1.13251 0.85915 0.97157 0.87256 1.12729 1.22896 1.02466 0.35962 0.40653 0.24983 1.13240 0.85926 0.95282 0.89181 1.22461 0.99931 1.19227 0.43073 0.17673 0.39826 1.13252 0.85914 0.97256 0.86994 1.05692 1.27270 1.05011 0.37006 0.44429 0.22812 1.13248 0.85923 0.96515 0.86999 1.25239 1.10829 1.03204 0.45112 0.39807 0.26821 1.15932 0.83081 0.82384 0.77638 0.98147 0.99991 1.06928 0.16260 0.14020 0.28680 1.15940 0.83100 0.83903 0.80582 1.10176 0.98264 0.96953 0.45379 0.23023 0.18559 1.15911 0.83117 0.81970 0.71765 0.97540 1.14002 1.00864 0.15317 0.37740 0.18627 1.17447 0.81394 0.73353 0.52708 0.78269 0.85414 0.88556 0.01682 -0.01182 0.05251 1.17432 0.81394 0.73049 0.64043 0.87783 0.87629 0.85109 0.10104 0.10499 0.02450 1.17471 0.81376 0.79911 0.34598 0.86619 0.85208 0.69759 0.04708 0.05415 0.13586 1.17432 0.81406 0.72905 0.61340 0.79206 0.89880 0.91383 0.03226 0.10172 0.14679 1.17460 0.81394 0.79419 0.27334 0.82500 0.81274 0.81825 0.09519 0.07318 0.07166 1.17422 0.81426 0.72255 0.71833 0.94145 0.86938 0.90814 0.25299 0.15710 0.20531 1.17424 0.81422 0.72649 0.70291 0.94058 0.93378 0.83697 0.23294 0.22901 0.10878 1.17463 0.81393 0.75723 0.44509 0.72517 0.81646 0.91112 0.01564 0.01229 -0.00881 1.17420 0.81430 0.72353 0.70677 0.92841 0.93237 0.86170 0.22374 0.19323 0.14521 1.17423 0.81430 0.72440 0.70954 0.92816 0.84424 0.94142 0.21701 0.12751 0.22758 1.17467 0.81387 0.80904 0.23224 0.75396 0.82235 0.84623 0.14360 0.02677 0.06171 1.17423 0.81430 0.72522 0.69914 0.90539 0.91457 0.89960 0.18946 0.20418 0.18370 1.17424 0.81424 0.72700 0.69803 0.91001 0.93021 0.87432 0.19825 0.22879 0.14899 1.17422 0.81430 0.72389 0.70763 0.92407 0.85328 0.94556 0.18737 0.13374 0.25074 1.17452 0.81431 0.80302 0.12745 0.82560 0.80522 0.83646 0.05319 0.10970 0.10141 1.17437 0.81429 0.75095 0.68199 0.92812 0.78328 0.91756 0.17431 0.12161 0.16543 0.50302 0.19119 0.51250 0.21812 0.51028 0.23268 0.51063 0.29038 0.50765 0.24263 0.50620 0.23104 0.51007 0.27200 0.50805 0.26157 0.50950 0.28201 0.50731 0.24554 0.50859 0.23829 0.50329 0.23626 0.49787 0.21620 0.48630 0.18120 0.50859 0.25575 0.50888 0.26908 0.50649 0.25019 0.50939 0.27007 0.50669 0.22645 0.50877 0.28173 0.50944 0.26261 0.50923 0.25777 0.50892 0.28738 0.50913 0.28442 0.50686 0.24901 0.50777 0.23649 0.50927 0.24010 0.51026 0.24596 0.51334 0.25464 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 O O N N N 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 -0.319639 -0.220309 -0.232672 -0.258193 -0.256361 -0.336986 -0.230602 -0.558791 -0.368525 0.171085 -0.194925 0.213466 -0.216287 0.247913 -0.763728 -0.699940 0.337254 -0.703449 -0.708375 0.315579 -0.709788 -0.704089 -0.714797 0.349122 -0.511914 0.305794 0.269380 0.257050 0.198999 0.249718 0.262766 0.217925 0.230381 0.208497 0.247158 0.253116 0.260450 0.285922 0.332501 0.235660 0.222034 0.243317 0.220539 0.266858 0.209496 0.227951 0.232996 0.203693 0.206453 0.244132 0.255739 0.250629 0.243788 0.232011 0.00000 9.69775208e-01 8.18288098e-02 7.92657416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4649 0.2080 2.0147 3.1903 -146.7183 -138.1356 -152.8506 -5.4672 -10.2979 0.7016 -0.8168 7.7659 -6.9491 -5.4672 -10.2979 0.7016 86.5924 -69.3699 -43.8379 2.9058 -29.2408 -15.1687 -34.6397 -11.9752 -9.4824 -7.9872 -8742.5030 -2671.3497 -1209.9253 -97.8788 -2.3453 -110.1896 149.5140 93.7124 154.2130 -1908.5515 -1632.3290 -704.6270 43.7119 42.8531 -8.2582 0 -1241.1842732 6.384E-9 5.261E-5 -0.6072479,5.7737513,-5.1665034,-4.0646925,-7.6562628,0.5216261 C01 [X(C16H29N3O6)] 0.9697752 0.0818288 0.7926574 @ 0.000022960 0.000033469 -0.000003972 -0.000083243 -0.000065040 0.000069948 -0.000115278 0.000100098 0.000032515 -0.000018909 -0.000010728 0.000062799 -0.000020104 -0.000008720 -0.000058792 0.000015183 0.000024650 0.000049307 -0.000101536 0.000039268 0.000083578 -0.000028482 -0.000017321 -0.000024508 -0.000007625 0.000046954 0.000006412 0.000017051 -0.000007874 0.000101773 0.000002476 0.000056106 0.000074180 0.000033121 0.000025174 -0.000245621 -0.000023480 0.000088924 0.000130262 0.000310752 -0.000177895 -0.000244521 0.000001714 -0.000013508 -0.000009768 0.000037196 0.000002314 0.000000568 0.000009209 -0.000003696 0.000012392 0.000029127 -0.000031525 0.000041649 0.000011699 -0.000033897 -0.000016536 0.000085258 0.000000829 -0.000027633 -0.000031872 0.000012565 -0.000050422 0.000013127 -0.000019894 0.000024010 0.000038836 0.000003583 -0.000026300 -0.000075150 -0.000123897 -0.000008398 -0.000021742 0.000015299 0.000005782 -0.000082046 -0.000024436 -0.000012512 0.000021833 0.000029557 -0.000053824 -0.000021327 -0.000000357 -0.000001135 0.000010223 -0.000009131 0.000018140 -0.000018160 0.000010680 -0.000012761 -0.000002158 0.000010918 -0.000017924 -0.000006266 -0.000018948 0.000012699 0.000004155 0.000017384 0.000002860 -0.000008358 0.000026373 0.000013464 0.000000466 0.000000106 -0.000010380 0.000015416 -0.000001266 0.000019178 -0.000002574 0.000026134 0.000062168 0.000013793 -0.000058357 -0.000029611 -0.000026124 0.000006849 -0.000003552 0.000000709 0.000012550 -0.000007207 -0.000021064 0.000006436 0.000009868 0.000002859 0.000011950 -0.000007408 -0.000003021 0.000016109 0.000001437 -0.000011555 0.000000340 0.000009939 0.000017016 -0.000016455 0.000016313 -0.000004281 0.000022772 0.000000036 -0.000018149 -0.000004606 -0.000006708 0.000022114 -0.000002712 -0.000007045 0.000023062 -0.000011983 -0.000004729 -0.000017572 0.000018357 0.000015617 -0.000012726 0.000018108 0.000014050 0.000001719 -0.000010684 -0.000013553 0.000016857 -0.000001657 0.000009128 0.000004870 -0.000009271 0.000004747 330.1876999999998 AuxInfo=1/0/N:19,18,21,22,23,15,16,25,13,11,14,20,12,24,17,10,8,9,7,3,5,2,6,4,1/E:(3,4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:54OO1O1OO1O1NNNCCC3CC3CCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s2s7s10;s9;s3s7s13;s10;s10;s1;s11;s13;s4s5s11;s17;s17;s17;s1s6s9;s4;s11;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s8;s8;s9;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000194429 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C16H29N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.1876999999998 0 1 AuxInfo=1/0/N:19,18,21,22,23,15,16,25,13,11,14,20,12,24,17,10,8,9,7,3,5,2,6,4,1/E:(3,4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:54OO1O1OO1O1NNNCCC3CC3CCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s2s7s10;s9;s3s7s13;s10;s10;s1;s11;s13;s4s5s11;s17;s17;s17;s1s6s9;s4;s11;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s8;s8;s9;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28059.inp" -scrdir="/scratch/" chk=000194429-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194429 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 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000506 0.000089 0.072057 0.023501 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.858118e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2524.4538720463 308 716 308 97 97 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 C16H29N3O6 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 0 330.1876999999998 AuxInfo=1/0/N:19,18,21,22,23,15,16,25,13,11,14,20,12,24,17,10,8,9,7,3,5,2,6,4,1/E:(3,4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:54OO1O1OO1O1NNNCCC3CC3CCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s2s7s10;s9;s3s7s13;s10;s10;s1;s11;s13;s4s5s11;s17;s17;s17;s1s6s9;s4;s11;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s8;s8;s9;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3425060 0.1409296 0.1162824 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 18701 LenP2D= 56528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.05D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1240.42520065083 -1240.63118731479 -0.205986663964 -1240.81013068874 -0.178943373946 -1239.59082666230 1.219304026443 -1241.10163205148 -1.510805389186 -1241.17340251690 -0.071770465421 -1241.18280954983 -0.009407032929 -1241.18402971295 -0.001220163117 -1241.18409300257 -0.000063289619 -1241.18410104426 -0.000008041697 -1241.18421404419 -0.000112999930 -1241.18421775074 -0.000003706546 -1241.18421593236 0.000001818376 -1241.18421805799 -0.000002125621 -1241.18421812827 -0.000000070282 -1241.18421812989 -0.000000001621 -1241.18421813020 -0.000000000317 -1241.18421813027 -0.000000000062 -1241.18421813024 0.000000000023 -1241.18421813 19 1.235323542830e+03 -7.950348151775e+03 2.949386518768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 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= 939523244 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= 740000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 2.94D+02 6.13D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.61D+02 2.46D+00. 162 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.65D-01 2.87D-02. 162 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 9.80D-05 5.91D-04. 91 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 9.83D-09 1.05D-05. 4 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.03D-12 6.32D-08. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 7.12D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 745 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.682 -10.307 221.821 2.320 4.635 179.906 355.765 -9.280 391.685 4.152 43.365 343.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10342.700S 2017-10-21T04:06:10.000+02:00 -18.80758 -18.79362 -18.76627 -18.76181 -18.75639 -18.74727 -14.06151 -14.03467 -13.97395 -10.04832 -10.02836 -10.02472 -10.01846 -9.97459 -9.96751 -9.96264 -9.95456 -9.94911 -9.90131 -9.89383 -9.88829 -9.88464 -9.88368 -9.88264 -9.87279 -1.00945 -1.00302 -0.98560 -0.96796 -0.92946 -0.92413 -0.86569 -0.85873 -0.81194 -0.74096 -0.72037 -0.70760 -0.68269 -0.65452 -0.62667 -0.62541 -0.62409 -0.61814 -0.60018 -0.58825 -0.55481 -0.54059 -0.52771 -0.51814 -0.48027 -0.47275 -0.46368 -0.44907 -0.44124 -0.43671 -0.42890 -0.41622 -0.41456 -0.41200 -0.40608 -0.40388 -0.40002 -0.39249 -0.38811 -0.38641 -0.37746 -0.37283 -0.37005 -0.36530 -0.35918 -0.35447 -0.34580 -0.34413 -0.34279 -0.34133 -0.33890 -0.33357 -0.33269 -0.32208 -0.32132 -0.31886 -0.31546 -0.30722 -0.30645 -0.30515 -0.30204 -0.29711 -0.29133 -0.25551 -0.25034 -0.24752 -0.23935 -0.23042 -0.22667 -0.22501 -0.21331 -0.18478 -0.09090 -0.04298 -0.03542 -0.00976 0.03794 0.04771 0.06137 0.06854 0.07386 0.07885 0.08306 0.09112 0.09925 0.10864 0.11222 0.11543 0.11660 0.12109 0.12243 0.12803 0.12961 0.13493 0.13818 0.13974 0.14575 0.15019 0.15079 0.15522 0.15714 0.16108 0.16179 0.16609 0.17117 0.17551 0.17739 0.17783 0.18316 0.18711 0.18898 0.19331 0.19558 0.19877 0.20274 0.20323 0.20826 0.21033 0.21120 0.21593 0.23154 0.23349 0.24385 0.24590 0.25032 0.25493 0.25697 0.26597 0.26834 0.27005 0.27744 0.28385 0.28577 0.28961 0.29096 0.29484 0.30670 0.31478 0.31569 0.31641 0.32783 0.33218 0.33659 0.34948 0.35163 0.35738 0.36740 0.37092 0.37332 0.37974 0.38375 0.39104 0.39594 0.40081 0.40704 0.41438 0.42736 0.43461 0.44789 0.45342 0.45596 0.46388 0.46825 0.47584 0.47818 0.48684 0.49022 0.50334 0.51305 0.51872 0.52039 0.53529 0.54118 0.55218 0.57384 0.58070 0.59283 0.59801 0.61252 0.62982 0.64424 0.65976 0.68573 0.69438 0.70299 0.70650 0.71797 0.74317 0.75770 0.78008 0.78619 0.79927 0.81457 0.82009 0.83035 0.83675 0.85491 0.87017 0.87697 0.88372 0.88704 0.90644 0.91099 0.91603 0.92490 0.92979 0.94545 0.95225 0.96195 0.96591 0.97723 0.98839 0.99141 1.00783 1.01513 1.02429 1.02835 1.05740 1.06441 1.06928 1.07628 1.08851 1.09368 1.10264 1.10456 1.11202 1.11522 1.12279 1.12685 1.14025 1.14401 1.15324 1.15773 1.16564 1.17486 1.20359 1.20947 1.22590 1.23891 1.24435 1.24909 1.26225 1.28433 1.30572 1.31534 1.32514 1.35211 1.37895 1.44318 1.47258 1.52629 1.55878 1.70996 1.72386 1.74050 1.77498 1.78512 1.82642 22.36489 22.40375 22.44098 22.45781 22.49232 22.51711 22.57499 22.59312 22.60401 22.62878 22.62926 22.63465 22.64565 22.65548 22.66620 22.67188 31.49220 31.50391 31.53551 41.51777 41.54882 41.55062 41.55737 41.57280 41.60098 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 O O N N N 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 -0.319684 -0.220280 -0.232797 -0.258157 -0.256357 -0.337026 -0.230660 -0.558736 -0.368494 0.171078 -0.195313 0.213332 -0.216348 0.248345 -0.763737 -0.699852 0.337145 -0.703270 -0.708464 0.315711 -0.709547 -0.703956 -0.714843 0.349212 -0.511891 0.305872 0.269344 0.257050 0.198964 0.249688 0.262741 0.217932 0.230361 0.208466 0.247126 0.253087 0.260439 0.285924 0.332492 0.235664 0.222052 0.243324 0.220467 0.266785 0.209448 0.227920 0.232974 0.203671 0.206475 0.244145 0.255748 0.250638 0.243783 0.232012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N N N C C C C C C C C C C C C C C C C -0.319684 -0.220280 -0.232797 -0.258157 -0.256357 -0.337026 -0.230660 -0.012372 -0.036002 0.171078 0.110559 0.213332 0.052996 0.248345 -0.058035 0.011183 0.337145 0.005408 -0.007425 0.315711 -0.012847 -0.039392 -0.008475 0.349212 0.214542 0.00000 -9.41229923e-01 9.21299916e-02 8.25386797e-01 2.55681722e+02 -1.03071326e+01 2.21821128e+02 2.32006149e+00 4.63514816e+00 1.79905655e+02 -6.4847 -4.2672 -0.0004 -0.0004 0.0003 3.7731 18.0069 26.8714 35.4986 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 17.8843 26.5173 35.4244 43.7774 46.7238 48.6005 59.2543 80.0564 88.7174 104.3870 114.1753 120.2529 128.5110 142.5968 161.2675 170.6970 178.3462 185.0480 195.7581 202.6021 217.6472 220.3221 226.7988 232.5785 240.0669 243.6754 248.4856 260.2371 267.6208 299.1645 302.0369 309.3360 311.2429 329.1143 333.6830 341.9275 356.0724 363.9425 403.6744 406.7339 417.8269 434.5837 438.2831 479.1580 494.6347 504.9148 529.2895 576.2937 594.5285 613.5673 675.0541 693.4614 699.5196 705.3841 712.9813 732.4134 749.0753 759.5390 799.0092 814.6544 826.8969 860.8507 902.6120 917.8415 922.7978 938.4382 944.0431 957.3959 959.9979 984.6283 1002.5314 1004.8967 1029.7212 1032.0707 1036.8947 1049.4944 1056.8176 1075.3837 1101.2541 1114.3907 1119.9765 1130.0078 1150.8610 1152.3491 1164.5069 1191.8326 1207.8638 1216.3018 1228.3449 1245.4955 1256.9865 1272.3881 1297.3157 1311.9531 1313.2626 1327.9074 1367.2377 1377.3638 1380.4803 1383.7771 1386.5480 1391.3351 1393.8425 1403.2615 1420.8622 1445.0261 1452.2351 1459.0581 1461.0463 1461.6213 1463.6760 1466.4972 1467.7321 1468.8641 1469.5492 1470.8749 1480.7033 1481.5019 1483.9559 1486.2115 1491.2063 1502.9660 1566.6223 1594.6408 1613.3910 1628.0651 1646.9139 2986.9235 2989.3314 2991.2851 2994.2042 2994.9234 2996.2824 2999.3985 3004.0646 3004.8839 3071.5724 3082.4736 3083.2593 3086.2173 3089.7249 3094.7920 3098.3529 3100.1761 3101.8454 3108.2124 3110.1024 3110.5036 3113.9792 3123.6158 3129.4917 3136.7569 3150.1435 3410.4489 3537.1355 3556.8356 4.3333 4.6053 3.7689 4.1130 4.7122 3.6521 4.2914 3.6674 4.9131 1.2375 4.2744 3.9080 4.2298 4.0620 2.7610 2.1610 1.0860 3.1466 2.5673 1.7156 1.5599 2.7114 1.7550 1.2744 1.0851 1.5137 1.1500 2.0611 2.2257 1.3358 2.9149 3.6096 3.6992 4.3030 2.7465 2.9753 3.6651 4.7754 4.2097 2.9501 2.7293 2.8928 2.9409 3.0120 3.5962 4.9390 4.5135 3.7253 1.2541 3.9009 5.2265 5.5013 4.3613 6.9029 2.4022 5.2134 4.0356 6.1146 4.3791 3.2364 3.1066 2.7132 2.0811 1.5925 1.6434 4.9288 1.4929 1.2107 3.5964 1.5664 1.3879 3.7746 2.1809 1.4207 1.4264 1.7232 1.6287 2.0579 3.0119 1.2814 2.8783 4.0706 1.4806 3.0889 2.2794 2.6464 4.3244 2.2673 2.8383 3.4815 3.0215 2.9590 1.4425 2.1768 1.4107 1.3780 1.2016 1.2243 1.2325 1.2136 1.2238 1.2367 1.2691 1.2190 1.1888 1.0466 1.0501 1.0534 1.0488 1.0521 1.0562 1.2149 1.0673 1.1149 1.0670 1.0906 1.0532 1.0602 1.0564 1.3260 1.0552 1.0696 10.4286 8.5395 7.9940 10.1217 1.0924 1.0416 1.0358 1.0357 1.0361 1.0353 1.0368 1.0814 1.0370 1.0306 1.0862 1.0952 1.0993 1.0993 1.0987 1.0986 1.0992 1.1006 1.0983 1.1045 1.1006 1.1008 1.0999 1.1003 1.0993 1.0971 1.1049 1.0449 1.0956 1.0772 0.0008 0.0019 0.0028 0.0046 0.0061 0.0051 0.0089 0.0138 0.0228 0.0079 0.0328 0.0333 0.0412 0.0487 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