Gaussian 09 GINC-KIMIK2032 CBGUSER 000240911 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,11,9,6,13,12,10,7,8,5,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5;s1s5;s6;s1s6;s9;s3;s4s12;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11723.inp" -scrdir="/scratch/" chk=000240911.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 000240911 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 8 10 5 36 7 12 28 13 37 38 7 8 15 9 10 16 17 18 19 20 21 11 22 23 24 25 14 26 27 13 29 30 31 32 33 34 35 1.4475 1.4508 1.441 0.9857 1.4925 1.4959 1.0279 1.4921 1.0155 1.0156 1.5403 1.5365 1.1137 1.5317 1.5287 1.1088 1.1083 1.1134 1.1125 1.1022 1.1044 1.5354 1.1074 1.1074 1.1031 1.103 1.5268 1.1079 1.1079 1.5428 1.1125 1.1119 1.1121 1.1125 1.096 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 7 7 12 13 13 37 2 2 2 7 7 8 9 9 9 10 10 16 3 3 3 5 5 18 1 1 1 5 5 20 6 6 6 11 11 22 1 1 1 6 6 24 9 9 9 14 14 26 3 3 3 13 13 29 4 4 4 12 12 31 11 11 11 33 33 34 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 36 12 28 28 37 38 38 7 8 15 8 15 15 10 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 11 22 23 22 23 23 6 24 25 24 25 25 14 26 27 26 27 27 13 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 113.6131 109.1132 111.5032 109.2582 109.4056 110.2695 110.6928 106.977 103.5021 110.0108 107.5009 112.3568 112.6669 110.4612 111.163 110.8165 110.7939 109.312 109.44 105.1327 108.7253 114.3351 109.5814 108.6654 109.689 105.7612 102.7418 109.6611 109.9873 112.2923 111.6717 110.2397 111.2562 110.1056 110.0962 109.6873 109.6817 105.872 103.3782 108.9551 109.0021 112.607 112.6688 109.9398 111.666 109.8621 109.8689 109.7434 109.7397 105.7923 108.295 113.6696 108.5946 109.7741 110.0164 106.4546 108.3095 113.8407 108.1524 109.7504 110.1403 106.6096 111.6749 111.676 111.1314 107.4096 107.3552 107.3586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 36 36 36 12 12 12 28 28 28 7 7 7 28 28 28 37 37 37 38 38 38 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 6 6 6 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 3 3 3 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 10 10 10 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 5 20 21 6 24 25 7 8 15 5 18 19 5 18 19 13 29 30 13 29 30 12 31 32 12 31 32 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 1 20 21 11 22 23 11 22 23 11 22 23 1 24 25 1 24 25 1 24 25 14 26 27 14 26 27 14 26 27 33 34 35 33 34 35 33 34 35 4 31 32 4 31 32 4 31 32 177.7166 58.1273 -63.2629 179.4713 59.5064 -60.4699 167.2087 46.9592 -73.3669 173.3632 -65.0236 53.4849 -65.5777 56.0355 174.544 -177.1437 60.5818 -57.698 61.8831 -60.3914 -178.6712 173.6023 -64.0284 54.2507 -68.2189 54.1505 172.4296 172.4892 47.4759 -67.6994 -68.8721 166.1146 50.9393 56.6762 -68.3371 176.4876 -67.9391 49.8049 174.2242 177.3234 -64.9327 59.4866 50.5815 168.3254 -67.2553 -179.9893 -58.1638 58.1987 58.236 -179.9384 -63.576 -58.0673 63.7583 -179.8792 -179.5236 -62.0905 62.9576 -56.8766 60.5564 -174.3955 57.7703 175.2033 -59.7486 -179.9984 -57.9937 57.9971 57.9333 179.9379 -64.0712 -57.9458 64.0589 -179.9503 -60.1448 60.1489 -179.9955 177.7823 -61.924 57.9316 61.9341 -177.7722 -57.9166 -179.781 55.3872 -61.689 -55.1567 -179.9885 62.9353 61.6719 -63.1599 179.7639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7191 LenP2D= 22645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.68D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00207 0.00234 0.00284 0.00304 0.00368 0.00386 0.00415 0.00432 0.00469 0.00703 0.00996 0.01255 0.01772 0.02096 0.03477 0.03493 0.03547 0.04120 0.04173 0.04214 0.04420 0.04758 0.04805 0.04826 0.04981 0.05239 0.05438 0.05466 0.05494 0.05530 0.05557 0.05712 0.05947 0.06231 0.07456 0.08218 0.08360 0.08384 0.08832 0.08919 0.08972 0.10832 0.11204 0.11522 0.12178 0.12208 0.12233 0.12548 0.12574 0.12661 0.13461 0.13601 0.15554 0.15791 0.15998 0.16006 0.16061 0.16119 0.17541 0.19379 0.21560 0.21746 0.21902 0.21916 0.21955 0.22027 0.22792 0.23194 0.23457 0.27150 0.27914 0.28742 0.28994 0.29188 0.29595 0.29815 0.30156 0.31731 0.32208 0.32281 0.32344 0.32346 0.32392 0.32422 0.32472 0.32738 0.32810 0.32824 0.32856 0.32871 0.32894 0.33049 0.33244 0.33343 0.33403 0.33646 0.33776 0.34134 0.34142 0.34192 0.38064 0.38957 0.42144 0.43862 0.45155 0.45495 0.50448 RFO step: Lambda=-1.69542863D-08. 1 2 0.00086224 0.00000054 0.00000040 0.00000003 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 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 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 2.78595 2.77586 2.77703 1.87923 2.79917 2.79814 1.94894 2.78850 1.93327 1.93570 2.90194 2.89691 2.10597 2.92147 2.89390 2.09242 2.09314 2.10825 2.09175 2.10216 2.09387 2.92169 2.09824 2.09793 2.10345 2.10478 2.91725 2.09561 2.09564 2.91457 2.10830 2.09633 2.10752 2.09490 2.09101 2.09092 2.08904 1.97684 1.84769 1.99773 1.93417 1.93220 2.00567 1.99332 1.95725 1.86066 1.91638 1.91179 1.97236 1.91762 1.88472 1.96426 1.91903 1.91755 1.89800 1.89789 1.86424 1.93449 1.98865 1.89336 1.88052 1.90082 1.86323 1.83862 1.91526 1.94284 1.92289 1.93467 1.90874 1.96825 1.91429 1.91406 1.90353 1.90434 1.85594 1.88505 1.91243 1.91548 1.93389 1.93336 1.88374 1.97019 1.90500 1.90421 1.91317 1.91286 1.85481 1.93441 1.98759 1.87859 1.89089 1.90583 1.86405 1.92582 2.00329 1.88032 1.88526 1.90118 1.86512 1.93721 1.93797 1.94543 1.87829 1.88122 1.88094 3.04935 0.97975 -1.13569 -3.09190 1.08305 -0.98251 2.90014 0.75785 -1.30906 3.00634 -1.15236 0.92021 -1.07674 1.04774 3.12031 -3.07071 1.07521 -0.98768 1.01135 -1.12592 3.09438 2.83595 -1.31254 0.76243 -1.14959 0.98510 3.06008 3.03648 0.84977 -1.16505 -1.13992 2.95656 0.94173 0.96630 -1.22040 3.04795 -0.98127 1.08322 -3.08479 -3.05605 -0.99156 1.12362 1.10229 -3.11640 -1.00123 -3.12195 -0.99684 1.03524 1.04253 -3.11554 -1.08347 -1.00444 1.12068 -3.13043 -3.13103 -1.03624 1.05395 -1.00039 1.09440 -3.09859 1.02346 3.11825 -1.07474 -3.13744 -1.00533 1.01459 1.01455 -3.13651 -1.11660 -1.00597 1.12614 -3.13713 -1.03631 1.05225 -3.13354 3.11936 -1.07527 1.02213 1.08998 -3.10464 -1.00725 3.12930 0.92663 -1.09314 -0.96132 3.11920 1.09942 1.06271 -1.13995 3.12346 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00010 -0.00049 -0.00049 -0.00049 -0.00046 -0.00045 -0.00046 -0.00046 -0.00045 -0.00046 0.00018 0.00015 0.00014 0.00020 0.00017 0.00016 0.00010 0.00007 0.00006 2.78600 2.77582 2.77713 1.87925 2.79910 2.79801 1.94891 2.78853 1.93329 1.93572 2.90189 2.89692 2.10596 2.92155 2.89389 2.09241 2.09313 2.10827 2.09177 2.10213 2.09387 2.92169 2.09822 2.09792 2.10344 2.10477 2.91727 2.09560 2.09564 2.91454 2.10833 2.09637 2.10755 2.09493 2.09099 2.09091 2.08903 1.97693 1.84763 1.99786 1.93430 1.93231 2.00556 1.99315 1.95710 1.86069 1.91638 1.91175 1.97239 1.91756 1.88477 1.96423 1.91897 1.91757 1.89795 1.89800 1.86424 1.93448 1.98865 1.89344 1.88051 1.90082 1.86318 1.83859 1.91525 1.94276 1.92294 1.93475 1.90874 1.96825 1.91432 1.91399 1.90356 1.90433 1.85597 1.88511 1.91243 1.91550 1.93379 1.93339 1.88374 1.97020 1.90497 1.90424 1.91316 1.91285 1.85482 1.93446 1.98761 1.87865 1.89083 1.90580 1.86401 1.92571 2.00339 1.88036 1.88524 1.90115 1.86516 1.93722 1.93794 1.94543 1.87830 1.88121 1.88095 3.04917 0.97952 -1.13584 -3.09201 1.08304 -0.98253 2.89986 0.75752 -1.30942 3.00619 -1.15254 0.92001 -1.07655 1.04791 3.12046 -3.07089 1.07504 -0.98783 1.01081 -1.12644 3.09386 2.83824 -1.31030 0.76481 -1.14781 0.98684 3.06195 3.03623 0.84954 -1.16521 -1.14013 2.95636 0.94161 0.96613 -1.22057 3.04787 -0.98149 1.08300 -3.08493 -3.05632 -0.99183 1.12342 1.10205 -3.11665 -1.00139 -3.12246 -0.99728 1.03480 1.04214 -3.11587 -1.08379 -1.00480 1.12037 -3.13073 -3.13034 -1.03558 1.05456 -0.99982 1.09494 -3.09810 1.02406 3.11883 -1.07422 -3.13724 -1.00515 1.01478 1.01470 -3.13640 -1.11647 -1.00586 1.12623 -3.13703 -1.03680 1.05177 -3.13403 3.11890 -1.07572 1.02167 1.08952 -3.10509 -1.00771 3.12948 0.92678 -1.09300 -0.96112 3.11937 1.09958 1.06281 -1.13988 3.12352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.003561 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.954059e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 8 10 5 36 7 12 28 13 37 38 7 8 15 9 10 16 17 18 19 20 21 11 22 23 24 25 14 26 27 13 29 30 31 32 33 34 35 1.4743 1.4689 1.4695 0.9944 1.4813 1.4807 1.0313 1.4756 1.023 1.0243 1.5356 1.533 1.1144 1.546 1.5314 1.1073 1.1076 1.1156 1.1069 1.1124 1.108 1.5461 1.1103 1.1102 1.1131 1.1138 1.5437 1.1089 1.109 1.5423 1.1157 1.1093 1.1153 1.1086 1.1065 1.1065 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 7 7 12 13 13 37 2 2 2 7 7 8 9 9 9 10 10 16 3 3 3 5 5 18 1 1 1 5 5 20 6 6 6 11 11 22 1 1 1 6 6 24 9 9 9 14 14 26 3 3 3 13 13 29 4 4 4 12 12 31 11 11 11 33 33 34 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 36 12 28 28 37 38 38 7 8 15 8 15 15 10 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 11 22 23 22 23 23 6 24 25 24 25 25 14 26 27 26 27 27 13 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 113.2647 105.8646 114.4615 110.8198 110.7071 114.9163 114.2091 112.1421 106.608 109.8003 109.5375 113.0079 109.8718 107.9867 112.5438 109.952 109.8677 108.7474 108.7408 106.8132 110.8384 113.941 108.4815 107.7461 108.9091 106.7555 105.3453 109.7363 111.3167 110.1733 110.8486 109.363 112.7723 109.6807 109.6674 109.0642 109.1109 106.3377 108.0056 109.5742 109.7486 110.8039 110.7734 107.9304 112.8838 109.1482 109.1034 109.6167 109.5985 106.273 110.8337 113.8806 107.6353 108.3398 109.196 106.8025 110.3415 114.7802 107.7342 108.0176 108.9299 106.8636 110.9939 111.0376 111.4649 107.6182 107.7858 107.7701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 8 36 36 36 12 12 12 28 28 28 7 7 7 28 28 28 37 37 37 38 38 38 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 6 6 6 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 3 3 3 29 29 29 30 30 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 10 10 10 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 5 20 21 6 24 25 7 8 15 5 18 19 5 18 19 13 29 30 13 29 30 12 31 32 12 31 32 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 1 20 21 11 22 23 11 22 23 11 22 23 1 24 25 1 24 25 1 24 25 14 26 27 14 26 27 14 26 27 33 34 35 33 34 35 33 34 35 4 31 32 4 31 32 4 31 174.715 56.1354 -65.0701 -177.1527 62.0541 -56.2934 166.1657 43.4217 -75.0033 172.2506 -66.0252 52.724 -61.6929 60.0313 178.7806 -175.9386 61.6048 -56.59 57.9463 -64.5104 177.2949 162.4879 -75.2032 43.6842 -65.8669 56.4421 175.3294 173.9776 48.6885 -66.7527 -65.3124 169.3985 53.9573 55.3652 -69.9239 174.6349 -56.2226 62.064 -176.7454 -175.0987 -56.8121 64.3784 63.1566 -178.5568 -57.3662 -178.8746 -57.1144 59.3148 59.7326 -178.5073 -62.078 -57.5499 64.2103 -179.3604 -179.3949 -59.3722 60.387 -57.3181 62.7046 -177.5362 58.6399 178.6625 -61.5782 -179.7623 -57.601 58.1316 58.1297 -179.709 -63.9764 -57.638 64.5233 -179.744 -59.3762 60.2896 -179.5384 178.726 -61.6082 58.5637 62.4512 -177.883 -57.711 179.2955 53.0922 -62.6324 -55.0797 178.717 62.9924 60.8891 -65.3142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,11,9,6,13,12,10,7,8,5,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5;s1s5;s6;s1s6;s9;s3;s4s12;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.812056 0.000000 4.272663 3.665925 0.000000 7.865330 7.270374 3.768810 0.000000 2.331711 1.441046 2.464990 6.207632 0.000000 2.338397 4.854219 6.519573 9.985208 4.639501 0.000000 3.741895 2.342138 1.492520 4.929089 1.540296 6.079999 0.000000 1.447460 2.439805 3.057669 6.562640 1.536460 3.687891 2.556092 0.000000 3.729316 6.293397 7.787124 11.067464 6.060707 1.531658 7.434575 4.934565 0.000000 1.450762 4.130641 5.339181 8.678384 3.687651 1.528748 4.961686 2.425311 2.524624 0.000000 4.868552 7.250102 9.007006 12.386095 7.149740 2.531527 8.608327 6.206464 1.535407 3.889842 0.000000 5.679511 4.812173 1.495865 2.460347 3.811306 7.930279 2.470216 4.362517 9.143491 6.666819 10.419034 0.000000 6.478828 6.103802 2.463111 1.492147 4.919083 8.569702 3.811095 5.242823 9.676702 7.312982 10.959660 1.542844 0.000000 6.208280 8.659469 10.280291 13.515738 8.527649 3.891986 9.940824 7.462533 2.533674 5.058279 1.526784 11.649582 12.114863 0.000000 2.500262 2.069349 2.730180 6.450385 1.113705 4.600001 2.221489 2.190297 6.075300 3.904388 7.019923 4.167698 5.081055 8.450130 0.000000 2.539860 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0.14643 1.17429 0.81428 0.72543 0.59842 0.86120 0.90449 0.89449 0.05045 0.16954 0.16093 1.17437 0.81424 0.73493 0.61009 0.80815 0.89319 0.91582 0.07078 0.10016 0.20988 1.17437 0.81426 0.73143 0.63103 0.80444 0.89265 0.91610 0.08252 0.15791 0.21244 1.17423 0.81434 0.72626 0.67348 0.89479 0.91055 0.91391 0.17344 0.20960 0.21598 0.51393 0.28282 0.51106 0.27713 0.51184 0.28188 0.51229 0.25892 0.51233 0.27346 0.51665 0.28589 0.51344 0.26486 0.51451 0.29670 0.51445 0.29576 0.51893 0.28797 0.51934 0.29056 0.51460 0.28653 0.51462 0.28698 0.50990 0.25053 0.51190 0.27175 0.51513 0.28732 0.51380 0.27940 0.51464 0.28677 0.51501 0.27184 0.51501 0.27192 0.51541 0.26470 0.48462 0.16240 0.51239 0.22092 0.51185 0.23418 1.1896 2.9343 -1.0275 3.3288 -90.2294 -90.3365 -84.4213 -10.8107 1.9234 -0.1409 -1.9004 -2.0074 3.9078 -10.8107 1.9234 -0.1409 57.2483 15.1648 5.9591 -22.3952 40.9453 -22.7122 -20.6826 -4.8412 0.5991 7.7487 -10089.5207 -905.6331 -217.3983 -349.6214 274.2726 -135.7770 32.0139 46.0447 34.9675 -1467.9880 -1493.5176 -187.6203 -28.9409 27.8216 -13.3877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,11,9,6,13,12,10,7,8,5,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5;s1s5;s6;s1s6;s9;s3;s4s12;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758267 0.000000 4.389565 3.733685 0.000000 7.971314 7.373401 3.784816 0.000000 2.391572 1.469541 2.484083 6.243958 0.000000 2.427663 4.858396 6.749612 10.180476 4.802512 0.000000 3.793519 2.409931 1.481258 4.965717 1.535640 6.210201 0.000000 1.474261 2.456784 3.059516 6.562316 1.532976 3.777453 2.558993 0.000000 3.824433 6.308007 7.974838 11.190561 6.207872 1.545974 7.534111 5.012947 0.000000 1.468922 4.094387 5.435815 8.740323 3.745903 1.531384 4.998716 2.458026 2.559397 0.000000 5.002369 7.298934 9.297857 12.628234 7.368332 2.575034 8.780685 6.329207 1.546091 3.940276 0.000000 5.771487 4.900242 1.480711 2.477585 3.831821 8.108825 2.490593 4.364453 9.267081 6.727244 10.642042 0.000000 6.609057 6.201598 2.489119 1.475609 4.959997 8.813811 3.841418 5.247480 9.860242 7.409632 11.267964 1.542321 0.000000 6.354341 8.722842 10.540797 13.699734 8.739872 3.955164 10.095658 7.585933 2.574838 5.134183 1.543743 11.832305 12.374351 0.000000 2.631396 2.120585 2.706668 6.444299 1.114432 4.914853 2.182566 2.155706 6.369073 4.034093 7.430789 4.140756 5.079093 8.844766 0.000000 2.636442 5.031826 6.800201 10.280354 4.882100 1.107258 6.354183 4.041697 2.187304 2.158959 2.825168 8.225298 8.858371 4.259915 4.739847 0.000000 2.647338 4.541987 7.014313 10.572618 4.824213 1.107643 6.253011 4.019843 2.186507 2.159158 2.806863 8.366231 9.232962 4.249733 5.021691 1.778314 0.000000 4.535554 2.531173 2.186312 5.272306 2.155738 6.931324 1.115636 3.491755 8.331493 5.852150 9.485173 2.868311 4.294323 10.860982 2.558455 7.011549 6.852720 0.000000 4.060497 2.696656 2.111603 5.034570 2.164517 6.369768 1.106904 2.750722 7.590111 5.082039 8.892123 2.680325 4.094763 10.136408 3.089937 6.695767 6.360266 1.783787 0.000000 2.125684 2.734710 3.428443 6.627474 2.182583 4.081301 2.794070 1.112415 5.145862 2.692237 6.522636 4.486009 5.454512 7.681810 3.088306 4.602659 4.218616 3.749334 2.522847 0.000000 2.142154 3.424033 2.786064 6.006507 2.187876 4.178723 2.862306 1.108030 5.262798 2.783948 6.646028 4.055515 4.639415 7.811925 2.484249 4.328396 4.665971 3.892305 3.153388 1.811776 0.000000 4.135406 6.450783 8.139228 11.238937 6.421590 2.186112 7.639223 5.150306 1.110339 2.787993 2.178229 9.340372 9.981645 2.800599 6.762388 3.103457 2.550240 8.468440 7.533036 5.040613 5.462371 0.000000 4.139487 6.811890 7.974761 10.989383 6.477605 2.185820 7.738134 5.184783 1.110178 2.804980 2.178717 9.235837 9.659978 2.797397 6.565571 2.536810 3.102869 8.610465 7.836292 5.386087 5.198480 1.777314 0.000000 2.119503 4.797096 5.380379 8.426958 4.129763 2.189739 5.249161 2.734851 2.820490 1.113097 4.265697 6.628640 7.086289 5.289582 4.294113 2.528177 3.094417 6.194674 5.390373 3.072750 2.596403 3.138734 2.608368 0.000000 2.122246 4.259421 5.643133 8.780558 4.047760 2.189883 5.113696 2.692691 2.828380 1.113800 4.259009 6.797404 7.549426 5.290324 4.594233 3.094273 2.520668 5.999591 4.952559 2.445197 3.127307 2.598465 3.178565 1.800801 0.000000 5.110920 7.416253 9.347648 12.727210 7.426761 2.796500 8.892020 6.499031 2.178288 4.229084 1.108947 10.745569 11.320438 2.182288 7.322541 2.591601 3.117967 9.550947 9.137420 6.869340 6.753941 3.092217 2.533849 4.460260 4.792178 0.000000 5.110971 7.091242 9.490580 12.944110 7.381766 2.799987 8.809377 6.474046 2.177719 4.219419 1.108964 10.837426 11.597113 2.182067 7.503499 3.152069 2.575112 9.427183 8.881697 6.604054 6.960430 2.528839 3.092110 4.789601 4.429770 1.774477 0.000000 4.565793 4.011645 1.031335 4.063169 2.721886 6.883014 2.084163 3.438555 8.156972 5.685493 9.406079 2.082331 2.695060 10.688204 2.504701 6.765935 7.190199 2.505888 2.981493 4.063024 3.076029 8.454190 8.113571 5.570881 6.075674 9.333687 9.633684 0.000000 6.452190 5.149350 2.185123 2.673695 4.280281 8.851082 2.833929 5.103575 10.091851 7.535806 11.414330 1.115666 2.169405 12.665403 4.520030 8.927883 9.016482 2.765044 3.091066 5.250091 4.936248 10.185591 10.126663 7.528586 7.625767 11.487196 11.541671 2.529963 0.000000 5.868326 4.991924 2.101995 2.730927 4.066752 8.140548 2.696565 4.403147 9.218005 6.700237 10.638395 1.109328 2.175886 11.769393 4.630903 8.403514 8.357012 3.183243 2.410065 4.244379 4.192046 9.158805 9.224417 6.653117 6.587414 10.855339 10.801261 2.973987 1.786296 0.000000 6.223093 6.272867 2.665351 2.191060 4.937185 8.270816 4.049655 4.895482 9.196287 6.837085 10.638759 2.164860 1.115253 11.660516 5.087563 8.348044 8.789003 4.741452 4.232001 5.077615 4.128530 9.299760 8.910086 6.392268 6.961613 10.717831 11.044174 2.941386 3.082544 2.523074 0.000000 6.803446 6.417334 2.752920 2.098311 5.137251 8.999301 4.157727 5.558106 10.099767 7.684370 11.443504 2.171874 1.108575 12.592567 5.015166 8.906873 9.444613 4.483062 4.662161 5.962347 4.909982 10.337311 9.870183 7.327602 7.973761 11.388416 11.796784 2.523550 2.507695 3.087380 1.786069 0.000000 6.580303 8.859815 10.700874 13.774671 8.927224 4.278853 10.209525 7.712858 2.838248 5.287379 2.198064 11.925466 12.506386 1.106513 9.164789 4.823054 4.478562 11.000848 10.129685 7.648222 7.982903 2.610224 3.153785 5.500495 5.208287 3.108635 2.550758 10.950781 12.775704 11.759349 11.777133 12.818070 0.000000 6.586660 9.128696 10.581709 13.579687 8.971101 4.281824 10.288657 7.741766 2.846034 5.303089 2.198582 11.850381 12.258147 1.106467 9.021905 4.478146 4.816522 11.114182 10.363967 7.888403 7.811112 3.171146 2.615544 5.223849 5.530641 2.546147 3.108674 10.693676 12.734451 11.818760 11.479834 12.449742 1.785995 0.000000 7.199655 9.466188 11.462751 14.701752 9.569703 4.772443 10.971324 8.499075 3.538078 6.072616 2.203219 12.787190 13.355735 1.105470 9.624186 4.951654 4.932596 11.683333 11.045924 8.632659 8.766737 3.814273 3.816070 6.280566 6.272871 2.532517 2.526876 11.569641 13.587630 12.752997 12.667685 13.536498 1.787099 1.786882 0.000000 2.214836 0.994444 4.446711 8.159271 1.986819 4.019652 3.250839 2.470187 5.485870 3.476875 6.385685 5.709996 6.922995 7.831956 2.442842 4.201588 3.609966 3.492459 3.505768 2.801140 3.505032 5.672368 6.070403 4.310469 3.713919 6.499632 6.135265 4.664533 6.049543 5.792676 6.877289 7.116106 7.996013 8.285002 8.537032 0.000000 8.709787 8.251115 4.579634 1.023042 7.061115 10.864698 5.853913 7.340847 11.838118 9.439267 13.271820 3.387967 2.120381 14.312825 7.159921 10.909043 11.320697 6.155199 5.998226 7.471274 6.691147 11.927187 11.562546 9.038320 9.532720 13.327724 13.645763 4.703641 3.546026 3.731627 2.653753 2.365513 14.421445 14.129029 15.316291 9.011835 0.000000 8.139118 7.550071 4.142992 1.024327 6.490911 10.301162 5.177448 6.688701 11.243261 8.815848 12.718588 2.788000 2.113364 13.736717 6.849207 10.507452 10.671618 5.551675 5.024006 6.583799 6.181386 11.190896 11.060860 8.527447 8.727665 12.904663 13.016841 4.630481 3.078372 2.615365 2.537022 2.990291 13.729669 13.633113 14.763757 8.331601 1.698765 0.000000 1.4604951 0.1432598 0.1327627 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= 175 176 176 176 176 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7118 LenP2D= 22416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.01D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 175 175 175 176 176 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -654.155892498993 -654.248018513589 -0.092126014595 -654.490355352016 -0.242336838428 -654.496274133303 -0.005918781286 -654.500327509475 -0.004053376172 -654.500453385450 -0.000125875976 -654.500457557303 -0.000004171853 -654.500468623429 -0.000011066126 -654.500468668062 -0.000000044633 -654.500468764621 -0.000000096559 -654.500468779061 -0.000000014441 -654.500468780385 -0.000000001324 -654.500468780493 -0.000000000108 -654.500468780477 0.000000000015 -654.500468780 14 6.515342632311e+02 -3.321403939545e+03 1.118010367305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68021602e-01 1.15444212e+00 -4.04254603e-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 8 8 7 7 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 0.002169554 -0.005634318 0.004885899 0.004523502 -0.021688424 -0.004502561 -0.009670532 -0.012159078 -0.012459522 0.007703095 0.001548920 0.007772683 -0.012293492 0.000583087 -0.011505426 0.000844749 0.004429771 -0.004977953 0.003972110 0.009386372 0.004865502 -0.006515296 0.001978452 0.014692237 0.002115641 -0.002306850 0.003664760 0.002201954 -0.010165060 0.014045610 0.000838156 0.000132300 0.000094434 0.009186223 0.009386125 0.005186401 -0.008666942 -0.005491043 -0.001919378 0.006124133 -0.000281799 0.002232568 -0.002562308 0.008648968 -0.002838887 -0.001030372 0.002440950 -0.002152738 -0.000525719 0.000573072 -0.003114043 -0.000057803 0.000242457 0.002110783 0.002144263 0.003184575 0.003379205 -0.004571738 -0.003318814 -0.005270984 -0.004397267 0.001989348 -0.000870336 0.000770369 -0.001325511 -0.001263995 0.000031320 0.001627977 0.001043124 0.002181923 0.006409781 -0.001914545 0.003714898 0.001034965 -0.006611916 -0.001096025 0.000805648 0.000330952 -0.000733659 -0.000854766 -0.000885359 0.000471386 0.001683025 0.003986209 -0.001226594 0.000786053 0.001593043 0.001874575 0.001458798 0.001924824 0.002515398 -0.001622897 -0.001002313 -0.000648807 -0.002355325 -0.002604516 0.000263061 -0.002352206 -0.006428635 -0.001800858 0.006612428 0.000269905 0.006093005 -0.000821088 0.003007076 0.005292732 0.001363438 0.001440748 -0.008539320 0.009257106 0.007247020 -0.000695315 -0.005186436 -0.013449876 0.021688424 0.005527218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.509498954164 -654.509598876192 -0.000099922028 -654.509689739212 -0.000090863019 -654.509689617482 0.000000121730 -654.509689909563 -0.000000292081 -654.509689915921 -0.000000006358 -654.509689919097 -0.000000003176 -654.509689919201 -0.000000000104 -654.509689919214 -0.000000000013 -654.509689919 9 6.511643839773e+02 -3.304402472260e+03 1.109700476073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762760 -18.740761 -13.978144 -13.969615 -9.941722 -9.940902 -9.934137 -9.916657 -9.912712 -9.910721 -9.892906 -9.891272 -9.891103 -9.881302 -0.935053 -0.905971 -0.820137 -0.790124 -0.726147 -0.693321 -0.672375 -0.637055 -0.606441 -0.576155 -0.539038 -0.533649 -0.520998 -0.514504 -0.450692 -0.443087 -0.434620 -0.432963 -0.428232 -0.411310 -0.397483 -0.395265 -0.374673 -0.370902 -0.365563 -0.362509 -0.349911 -0.340548 -0.331910 -0.322594 -0.314068 -0.306397 -0.296085 -0.294979 -0.289228 -0.283598 -0.277846 -0.269854 -0.263608 -0.207417 -0.204345 -0.172471 -0.165076 0.036851 0.060116 0.078155 0.084132 0.087879 0.091545 0.102473 0.107482 0.112535 0.126073 0.130099 0.132599 0.139630 0.142291 0.149893 0.151350 0.156976 0.161491 0.166762 0.171894 0.176596 0.177658 0.179723 0.183262 0.186538 0.189335 0.199030 0.200819 0.205377 0.206457 0.221845 0.228733 0.236194 0.241561 0.243100 0.247927 0.257241 0.274875 0.275258 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1.744221 1.818883 1.373059 1.573381 1.492516 1.606685 1.585376 1.599483 1.329409 1.445371 1.431632 1.311570 1.352208 1.254988 1.109515 1.361808 1.105569 1.085396 1.521707 1.053952 1.213441 1.133033 1.125583 1.291794 1.512788 1.200624 1.209411 1.253664 1.473332 1.315607 1.199892 1.116512 1.248963 1.583627 1.029535 1.953066 2.018238 2.147944 2.199266 1.592577 1.694555 1.757145 1.350619 1.205651 1.095887 1.078000 1.224719 1.220030 1.377824 1.433284 1.252185 1.286116 1.174035 1.362865 1.348517 1.355683 1.324431 1.170794 1.275255 1.337691 1.071593 1.312230 0.925992 1.269711 1.348720 1.294491 1.367623 1.401546 1.243871 1.606475 1.586526 1.429068 1.411838 1.510364 1.543771 1.615352 1.477690 1.838121 1.551021 1.239219 1.274235 1.567654 1.222113 1.198836 1.219585 1.393599 1.561900 1.821404 1.540144 1.608057 2.046229 1.751661 1.633707 1.866805 1.605443 2.218161 2.321831 2.204281 1.668860 2.532424 2.296657 2.526111 2.526412 2.102690 2.135612 2.333963 1.909516 1.916211 1.801148 1.966148 2.064081 2.207417 2.248281 2.513719 2.389475 2.650082 2.625272 3.000977 3.022764 2.866730 2.908372 2.738505 2.922447 2.921035 3.191719 3.022160 2.895478 3.044593 2.884566 2.858138 2.716593 3.039026 2.784285 2.626742 2.763862 2.671263 2.552025 2.637326 2.573575 2.706024 2.693536 2.623150 2.570019 2.767071 2.640729 2.581668 2.637122 2.701998 2.855018 2.972116 2.836280 2.936498 2.916300 3.071439 2.831465 3.601585 4.812795 5.083482 57.407318 57.413474 57.408802 57.407706 57.400216 57.392121 57.387651 57.382180 57.380526 57.372431 80.073988 80.073382 105.849312 105.846055 6.511643839773D+02 PT1648.300S 2018-01-22T01:25:10.000+01:00 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 O O N N 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 -0.278474 -0.456738 -0.309893 -0.547976 -0.089887 -0.388017 -0.420747 -0.296869 -0.354700 -0.268975 -0.353519 -0.331621 -0.417139 -0.706592 0.203249 0.211812 0.206276 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13237 0.85942 0.93934 0.92034 0.95451 1.22386 1.23586 0.18322 0.42642 0.43020 1.13235 0.85948 0.94391 0.92272 1.04326 1.05840 1.33549 0.27218 0.36737 0.53025 1.15936 0.83102 0.83226 0.76706 1.00640 1.05984 0.97460 0.23745 0.30084 0.14935 1.15928 0.83127 0.82978 0.75816 0.98330 1.14288 0.95579 0.26952 0.46547 0.18534 1.17445 0.81402 0.74343 0.54997 0.87949 0.73373 0.92978 0.07343 0.02987 0.15815 1.17428 0.81421 0.72541 0.61418 0.85287 0.90466 0.90856 0.04815 0.16971 0.17591 1.17433 0.81422 0.73319 0.62369 0.86310 0.83576 0.93404 0.09468 0.10212 0.22699 1.17442 0.81414 0.74811 0.59290 0.72512 0.94665 0.91358 0.01599 0.18752 0.15179 1.17431 0.81428 0.72455 0.61102 0.85782 0.89446 0.89859 0.05352 0.15570 0.15934 1.17444 0.81416 0.74526 0.60515 0.80670 0.87220 0.89616 0.03038 0.14216 0.15738 1.17431 0.81429 0.72503 0.60610 0.85104 0.89722 0.90107 0.05110 0.15994 0.17010 1.17436 0.81426 0.73546 0.59965 0.82001 0.89510 0.90670 0.07294 0.10379 0.19873 1.17435 0.81429 0.73132 0.62004 0.82114 0.89174 0.90481 0.09019 0.15549 0.18866 1.17426 0.81436 0.72480 0.68495 0.89025 0.90140 0.90779 0.17831 0.20279 0.21423 0.51511 0.29474 0.51168 0.27927 0.51198 0.28497 0.51176 0.26272 0.51428 0.27280 0.51263 0.29548 0.51156 0.27006 0.51309 0.30243 0.51313 0.30079 0.51498 0.29798 0.51481 0.30180 0.51394 0.28899 0.51394 0.28913 0.50692 0.25374 0.51128 0.27903 0.51627 0.28782 0.51304 0.28357 0.51624 0.29020 0.51079 0.27958 0.51082 0.27952 0.51122 0.27110 0.47851 0.16493 0.50312 0.22000 0.50299 0.23480 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 O O N N 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 -0.305549 -0.465419 -0.318176 -0.580786 -0.086312 -0.387938 -0.402120 -0.270224 -0.343585 -0.243992 -0.350204 -0.321005 -0.392037 -0.693150 0.190152 0.209051 0.203056 0.225520 0.212921 0.191889 0.218383 0.184480 0.186078 0.187043 0.183390 0.197079 0.196931 0.239340 0.209695 0.195915 0.203391 0.193563 0.209630 0.209662 0.217672 0.356557 0.276880 0.262216 0.00000 2.99954232e-01 1.31607937e+00 -2.61121268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7624 3.3451 -0.6637 3.4945 -83.5098 -92.8217 -84.7285 -10.4397 -0.0180 0.0678 3.5102 -5.8017 2.2915 -10.4397 -0.0180 0.0678 17.8743 15.6937 0.5074 -19.6212 49.6066 -7.8764 -24.6277 -3.0032 0.0635 7.1570 -9952.7386 -920.4639 -210.1213 -431.0506 144.2281 -97.9203 66.8819 39.6840 60.5768 -1539.1226 -1537.9056 -184.6150 -6.1954 25.9126 -14.9287 0 -654.5096899 7.928E-9 1.086E-5 2.6097525,-4.313439,1.7036865,-7.7616392,-0.0133831,0.0504248 C01 [X(C10H24N2O2)] 0.2999542 1.3160794 -0.2611213 @ 0.000011690 0.000029089 -0.000002984 0.000000072 -0.000019420 0.000018994 -0.000029458 -0.000025911 0.000000370 -0.000003064 -0.000008312 0.000008541 -0.000006364 0.000008073 0.000016107 -0.000010166 -0.000003389 -0.000002057 0.000002735 0.000040455 0.000016450 -0.000028512 -0.000005032 -0.000016756 0.000019096 0.000009007 -0.000009238 -0.000004113 -0.000009522 0.000001684 -0.000004812 0.000005665 0.000000045 0.000045985 0.000011981 0.000020631 -0.000017250 0.000006324 -0.000018879 0.000000457 -0.000001039 -0.000007243 -0.000008067 -0.000001823 -0.000002249 -0.000001934 0.000001307 0.000000393 0.000002618 0.000002841 0.000008209 -0.000003879 -0.000006571 0.000006260 0.000002640 -0.000014233 0.000001748 0.000003211 -0.000001332 0.000012656 0.000007631 0.000000992 -0.000002890 -0.000000193 -0.000005058 0.000003118 -0.000002622 -0.000002733 -0.000004389 0.000009031 -0.000004760 -0.000001559 -0.000000719 -0.000007628 0.000007734 0.000000196 0.000002613 -0.000001934 0.000001110 0.000000747 0.000003159 0.000003339 0.000009671 -0.000011625 -0.000006652 -0.000002065 -0.000000010 -0.000006859 -0.000004436 -0.000009648 0.000009675 0.000003017 -0.000004364 0.000002285 -0.000002218 0.000000409 0.000003304 -0.000005947 0.000002604 -0.000000078 -0.000003013 -0.000007443 0.000001337 0.000003154 -0.000002559 0.000004497 0.000005793 0.000001365 0.000002266 0.000005209 -0.000019746 0.000001568 -0.000011496 -0.000004903 180.11919999999992 AuxInfo=1/0/N:14,11,9,6,13,12,10,7,8,5,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5;s1s5;s6;s1s6;s9;s3;s4s12;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000240911 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,11,9,6,13,12,10,7,8,5,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5;s1s5;s6;s1s6;s9;s3;s4s12;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10587.inp" -scrdir="/scratch/" chk=000240911-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 000240911 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000160 0.000047 0.099677 0.027882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.152568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.0279324303 188 432 188 57 57 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,11,9,6,13,12,10,7,8,5,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5;s1s5;s6;s1s6;s9;s3;s4s12;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758267 0.000000 4.389565 3.733685 0.000000 7.971314 7.373400 3.784816 0.000000 2.391571 1.469540 2.484084 6.243959 0.000000 2.427663 4.858396 6.749612 10.180476 4.802512 0.000000 3.793519 2.409931 1.481257 4.965717 1.535640 6.210201 0.000000 1.474261 2.456783 3.059516 6.562317 1.532976 3.777452 2.558993 0.000000 3.824433 6.308006 7.974838 11.190561 6.207871 1.545974 7.534110 5.012947 0.000000 1.468922 4.094387 5.435815 8.740323 3.745903 1.531384 4.998715 2.458026 2.559397 0.000000 5.002369 7.298933 9.297857 12.628234 7.368331 2.575034 8.780684 6.329207 1.546091 3.940276 0.000000 5.771487 4.900242 1.480711 2.477586 3.831821 8.108824 2.490592 4.364452 9.267081 6.727243 10.642041 0.000000 6.609057 6.201597 2.489118 1.475609 4.959998 8.813811 3.841417 5.247479 9.860242 7.409631 11.267963 1.542321 0.000000 6.354341 8.722842 10.540797 13.699734 8.739872 3.955164 10.095658 7.585933 2.574839 5.134183 1.543744 11.832305 12.374351 0.000000 2.631396 2.120585 2.706668 6.444299 1.114432 4.914852 2.182566 2.155706 6.369073 4.034093 7.430788 4.140756 5.079093 8.844766 0.000000 2.636442 5.031826 6.800202 10.280355 4.882100 1.107259 6.354183 4.041697 2.187304 2.158960 2.825167 8.225298 8.858372 4.259915 4.739847 0.000000 2.647338 4.541987 7.014313 10.572619 4.824212 1.107643 6.253011 4.019843 2.186507 2.159159 2.806863 8.366231 9.232963 4.249733 5.021691 1.778313 0.000000 4.535553 2.531172 2.186312 5.272306 2.155738 6.931324 1.115636 3.491754 8.331492 5.852150 9.485172 2.868311 4.294323 10.860982 2.558455 7.011549 6.852720 0.000000 4.060497 2.696655 2.111604 5.034570 2.164517 6.369767 1.106905 2.750721 7.590111 5.082038 8.892122 2.680325 4.094763 10.136408 3.089937 6.695767 6.360266 1.783787 0.000000 2.125684 2.734709 3.428443 6.627475 2.182583 4.081301 2.794070 1.112416 5.145862 2.692237 6.522636 4.486009 5.454512 7.681810 3.088307 4.602659 4.218617 3.749333 2.522846 0.000000 2.142155 3.424032 2.786063 6.006507 2.187876 4.178723 2.862306 1.108031 5.262798 2.783948 6.646028 4.055514 4.639415 7.811926 2.484249 4.328397 4.665971 3.892304 3.153387 1.811777 0.000000 4.135406 6.450784 8.139229 11.238938 6.421590 2.186112 7.639223 5.150307 1.110339 2.787994 2.178229 9.340372 9.981645 2.800599 6.762388 3.103457 2.550241 8.468440 7.533036 5.040613 5.462372 0.000000 4.139486 6.811889 7.974761 10.989383 6.477604 2.185820 7.738133 5.184782 1.110178 2.804980 2.178717 9.235836 9.659978 2.797398 6.565570 2.536810 3.102869 8.610464 7.836291 5.386087 5.198480 1.777314 0.000000 2.119504 4.797096 5.380379 8.426959 4.129763 2.189738 5.249161 2.734852 2.820490 1.113097 4.265697 6.628640 7.086289 5.289582 4.294113 2.528178 3.094417 6.194674 5.390373 3.072751 2.596404 3.138734 2.608367 0.000000 2.122247 4.259421 5.643134 8.780558 4.047760 2.189883 5.113697 2.692692 2.828380 1.113800 4.259009 6.797404 7.549426 5.290324 4.594233 3.094273 2.520669 5.999591 4.952559 2.445197 3.127308 2.598465 3.178565 1.800801 0.000000 5.110921 7.416253 9.347649 12.727210 7.426761 2.796500 8.892021 6.499031 2.178288 4.229085 1.108946 10.745569 11.320438 2.182288 7.322541 2.591601 3.117967 9.550947 9.137420 6.869341 6.753942 3.092217 2.533849 4.460260 4.792178 0.000000 5.110971 7.091243 9.490581 12.944110 7.381765 2.799988 8.809378 6.474046 2.177720 4.219420 1.108964 10.837426 11.597113 2.182068 7.503499 3.152068 2.575112 9.427183 8.881697 6.604054 6.960431 2.528839 3.092110 4.789601 4.429770 1.774477 0.000000 4.565793 4.011644 1.031335 4.063169 2.721887 6.883014 2.084163 3.438555 8.156973 5.685494 9.406079 2.082331 2.695059 10.688204 2.504701 6.765935 7.190199 2.505888 2.981493 4.063024 3.076029 8.454191 8.113571 5.570882 6.075675 9.333688 9.633685 0.000000 6.452189 5.149349 2.185123 2.673695 4.280281 8.851081 2.833928 5.103574 10.091850 7.535805 11.414329 1.115666 2.169405 12.665403 4.520030 8.927883 9.016482 2.765044 3.091066 5.250090 4.936247 10.185591 10.126662 7.528586 7.625766 11.487196 11.541671 2.529963 0.000000 5.868326 4.991923 2.101995 2.730928 4.066752 8.140547 2.696565 4.403146 9.218004 6.700236 10.638394 1.109328 2.175886 11.769393 4.630902 8.403514 8.357012 3.183243 2.410065 4.244378 4.192045 9.158805 9.224416 6.653117 6.587414 10.855339 10.801261 2.973986 1.786296 0.000000 6.223093 6.272867 2.665351 2.191059 4.937186 8.270816 4.049655 4.895482 9.196287 6.837085 10.638760 2.164860 1.115253 11.660516 5.087563 8.348045 8.789004 4.741453 4.232001 5.077616 4.128530 9.299761 8.910086 6.392269 6.961614 10.717832 11.044175 2.941387 3.082544 2.523074 0.000000 6.803446 6.417333 2.752919 2.098311 5.137252 8.999300 4.157726 5.558106 10.099767 7.684370 11.443504 2.171874 1.108576 12.592567 5.015166 8.906873 9.444614 4.483063 4.662162 5.962347 4.909982 10.337312 9.870183 7.327603 7.973762 11.388417 11.796784 2.523550 2.507695 3.087381 1.786069 0.000000 6.580303 8.859815 10.700875 13.774671 8.927223 4.278853 10.209525 7.712859 2.838248 5.287379 2.198064 11.925466 12.506385 1.106513 9.164789 4.823053 4.478562 11.000847 10.129684 7.648222 7.982903 2.610224 3.153786 5.500495 5.208287 3.108634 2.550758 10.950782 12.775703 11.759348 11.777133 12.818070 0.000000 6.586661 9.128697 10.581710 13.579687 8.971101 4.281825 10.288657 7.741766 2.846035 5.303089 2.198583 11.850382 12.258147 1.106467 9.021905 4.478146 4.816523 11.114182 10.363967 7.888404 7.811113 3.171146 2.615545 5.223849 5.530642 2.546147 3.108675 10.693677 12.734451 11.818760 11.479834 12.449742 1.785995 0.000000 7.199656 9.466189 11.462752 14.701753 9.569703 4.772444 10.971324 8.499076 3.538079 6.072617 2.203220 12.787191 13.355735 1.105471 9.624187 4.951654 4.932596 11.683333 11.045924 8.632660 8.766738 3.814273 3.816071 6.280566 6.272871 2.532517 2.526877 11.569642 13.587630 12.752997 12.667686 13.536498 1.787100 1.786882 0.000000 2.214836 0.994444 4.446711 8.159271 1.986818 4.019652 3.250839 2.470187 5.485869 3.476875 6.385685 5.709995 6.922995 7.831957 2.442842 4.201588 3.609966 3.492458 3.505767 2.801140 3.505032 5.672369 6.070403 4.310470 3.713919 6.499632 6.135265 4.664533 6.049542 5.792675 6.877289 7.116106 7.996013 8.285002 8.537033 0.000000 8.709787 8.251114 4.579633 1.023042 7.061115 10.864698 5.853912 7.340846 11.838118 9.439266 13.271819 3.387967 2.120381 14.312825 7.159920 10.909043 11.320697 6.155199 5.998226 7.471274 6.691147 11.927187 11.562545 9.038320 9.532720 13.327724 13.645763 4.703640 3.546025 3.731627 2.653753 2.365513 14.421445 14.129029 15.316291 9.011834 0.000000 8.139118 7.550071 4.142992 1.024328 6.490912 10.301161 5.177448 6.688700 11.243261 8.815847 12.718587 2.788000 2.113364 13.736717 6.849207 10.507452 10.671618 5.551675 5.024006 6.583799 6.181386 11.190896 11.060860 8.527447 8.727665 12.904663 13.016841 4.630481 3.078371 2.615365 2.537022 2.990292 13.729669 13.633114 14.763757 8.331601 1.698765 0.000000 C10H24N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,11,9,6,13,12,10,7,8,5,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5;s1s5;s6;s1s6;s9;s3;s4s12;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4604952 0.1432598 0.1327627 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= 8778 NPrTT= 43144 LenC2= 7118 LenP2D= 22416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.01D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 176 176 176 176 176 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -654.177008581391 -654.265475473154 -0.088466891764 -654.498688754797 -0.233213281642 -654.504656451932 -0.005967697135 -654.509377663665 -0.004721211733 -654.509532488456 -0.000154824792 -654.509536443593 -0.000003955136 -654.509639552489 -0.000103108897 -654.509639643843 -0.000000091354 -654.509639718221 -0.000000074378 -654.509639744583 -0.000000026362 -654.509639745968 -0.000000001385 -654.509639746048 -0.000000000080 -654.509639746045 0.000000000003 -654.509639746 14 6.511646402916e+02 -3.304403127199e+03 1.109700914731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210873. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 1.13D+02 1.80D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.08D+01 4.29D-01. 114 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 1.98D-02 1.34D-02. 112 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 2.30D-06 1.16D-04. 44 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 8.76D-11 1.58D-06. 3 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 4.43D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 501 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.643 3.087 119.350 -0.774 1.018 108.686 205.696 4.950 187.306 -1.421 3.805 185.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1562S 2018-01-22T01:31:52.000+01:00 -18.76274 -18.74076 -13.97813 -13.96962 -9.94171 -9.94090 -9.93414 -9.91665 -9.91270 -9.91071 -9.89291 -9.89127 -9.89110 -9.88130 -0.93505 -0.90597 -0.82013 -0.79012 -0.72615 -0.69332 -0.67237 -0.63705 -0.60644 -0.57615 -0.53903 -0.53365 -0.52099 -0.51450 -0.45068 -0.44309 -0.43462 -0.43296 -0.42823 -0.41131 -0.39748 -0.39526 -0.37467 -0.37090 -0.36556 -0.36250 -0.34991 -0.34055 -0.33191 -0.32259 -0.31406 -0.30639 -0.29608 -0.29498 -0.28923 -0.28360 -0.27784 -0.26985 -0.26360 -0.20740 -0.20434 -0.17247 -0.16507 0.03687 0.06013 0.07816 0.08414 0.08788 0.09155 0.10247 0.10749 0.11254 0.12609 0.13011 0.13261 0.13964 0.14229 0.14990 0.15136 0.15698 0.16150 0.16677 0.17191 0.17660 0.17766 0.17973 0.18327 0.18654 0.18934 0.19903 0.20083 0.20538 0.20648 0.22185 0.22874 0.23620 0.24157 0.24310 0.24793 0.25726 0.27489 0.27526 0.28367 0.29735 0.30079 0.30384 0.30780 0.31359 0.31734 0.33681 0.34016 0.34598 0.35720 0.36304 0.37662 0.38451 0.39812 0.40302 0.42751 0.43021 0.44215 0.45925 0.46460 0.47768 0.49648 0.50781 0.50960 0.51251 0.52335 0.53872 0.57551 0.62136 0.62471 0.65830 0.69504 0.75261 0.77537 0.81263 0.82227 0.84864 0.87145 0.87900 0.88677 0.90135 0.91182 0.92350 0.94526 0.95109 0.96407 0.97173 0.98160 0.98274 0.99506 0.99806 1.00917 1.02944 1.04123 1.04988 1.06228 1.07390 1.08213 1.10582 1.11686 1.13750 1.13769 1.14890 1.15613 1.16733 1.18814 1.19718 1.21057 1.23014 1.25923 1.27547 1.33821 1.37905 1.44559 1.55581 1.71637 1.76485 22.47197 22.49994 22.53958 22.56383 22.59897 22.61544 22.62934 22.64341 22.66099 22.67277 31.46051 31.51154 41.52666 41.54210 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 O O N N 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 -0.305608 -0.465464 -0.318245 -0.580863 -0.086110 -0.387961 -0.402023 -0.270363 -0.343551 -0.243900 -0.350283 -0.320801 -0.392014 -0.693076 0.190087 0.209051 0.203049 0.225485 0.212875 0.191912 0.218391 0.184475 0.186064 0.187021 0.183399 0.197098 0.196944 0.239329 0.209665 0.195871 0.203376 0.193534 0.209616 0.209645 0.217660 0.356574 0.276906 0.262232 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 O O N N C C C C C C C C C C -0.305608 -0.108890 -0.078916 -0.041725 0.103978 0.024139 0.036336 0.139940 0.026988 0.126520 0.043759 0.084735 0.004897 -0.056154 0.00000 2.82218969e-01 -1.34556238e+00 8.04580885e-03 1.72642781e+02 3.08655692e+00 1.19349573e+02 -7.73642596e-01 1.01795954e+00 1.08685940e+02 -13.7498 -4.7570 -0.0012 -0.0006 0.0010 3.7566 20.7332 27.2991 38.5421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4833 27.2306 38.2232 56.9320 58.0678 68.4027 89.9349 99.6455 111.7778 126.8226 146.3592 154.0617 157.1553 185.2863 215.8039 222.0953 264.7393 280.9349 302.8166 379.2600 395.5276 455.6537 474.0482 506.7917 515.0760 556.2468 591.4428 712.2776 732.1999 768.9383 804.3054 850.6319 854.3425 878.7395 903.4530 936.4661 956.7854 968.9449 1011.7821 1014.6054 1044.3957 1051.8894 1061.0588 1072.5446 1074.0010 1077.8732 1097.5801 1113.6743 1125.6512 1142.1307 1144.1200 1159.8830 1198.6111 1203.2717 1237.7527 1244.3636 1248.8982 1257.7817 1259.2605 1279.5397 1281.8735 1291.0383 1301.1285 1305.4076 1323.0634 1335.0090 1356.0991 1364.4176 1388.0106 1390.0037 1398.2756 1410.1265 1451.8526 1460.1075 1467.7859 1469.3539 1476.5362 1477.6817 1479.1002 1485.8421 1487.5863 1491.9942 1494.6868 1642.6354 2898.3956 2904.3931 2913.5543 2915.4645 2926.9944 2943.9440 2955.1795 2964.2459 2970.2383 2972.5227 2987.0072 2988.0827 2995.7108 3015.6868 3021.5202 3024.0468 3027.5089 3054.0136 3069.3412 3072.4660 3410.0558 3468.9645 3513.5964 3596.7047 4.2880 2.9506 1.7652 1.8747 4.0589 2.8646 3.4493 1.9746 2.6905 2.7337 2.8523 2.8437 3.0368 2.2217 1.2834 1.1273 3.4179 3.8143 4.4749 3.1061 3.2610 2.7232 1.8884 1.4022 3.5960 3.1485 1.3644 1.2621 1.0702 1.1076 1.1090 1.2122 2.4074 2.3250 1.8140 3.2048 1.7721 1.1560 2.5029 3.4970 4.2630 2.6426 2.3788 2.5914 1.6439 2.7630 2.3019 2.4411 2.3120 1.3663 3.3746 1.4962 1.4546 1.4120 1.4378 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