Gaussian 09 GINC-KIMIK2064 CBGUSER 000025995 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 2 1 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.4,14.4/rA:44N4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s1;s1;s2;s2;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1604.inp" -scrdir="/scratch/" chk=000025995.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025995 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 9 10 4 8 11 12 5 15 16 6 17 18 6 19 20 21 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.4828 1.5354 1.5354 1.5354 1.4828 1.5354 1.5354 1.5354 1.5215 1.0939 1.0963 1.5216 1.0962 1.0935 1.529 1.0944 1.0946 1.0949 1.0938 1.5131 1.0958 1.0957 1.5131 1.0958 1.0959 1.0949 1.0939 1.0926 1.0939 1.0933 1.0947 1.0923 1.0948 1.0938 1.0932 1.0946 1.0942 1.0969 1.0921 1.0933 1.097 1.0919 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 9 4 4 4 8 8 11 1 1 1 5 5 15 2 2 2 6 6 17 3 3 3 6 6 19 4 4 4 5 5 21 1 1 1 13 13 23 2 2 2 14 14 25 1 1 1 27 27 28 1 1 1 30 30 31 2 2 2 33 33 34 2 2 2 36 36 37 7 7 7 39 39 40 8 8 8 42 42 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 7 9 10 9 10 10 8 11 12 11 12 12 5 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.8587 110.8526 110.8386 108.0568 108.0609 108.0562 110.8577 110.8502 110.8367 108.0591 108.0609 108.0594 109.1176 109.763 108.6013 108.6141 111.5109 109.2198 109.1225 108.517 109.9932 111.7531 108.2657 109.1812 111.0458 112.0727 111.4783 107.3951 106.8436 107.7529 111.0483 111.7029 111.9236 107.4299 106.7683 107.713 109.2271 107.6319 108.15 111.2574 111.3154 109.1389 109.2266 107.6381 108.133 111.2709 111.2956 109.1563 107.98 108.4107 110.2504 110.0676 108.5908 111.4799 109.3579 109.6661 108.6272 109.7712 108.4169 110.9678 110.3336 107.9716 108.4195 108.565 111.4285 110.0629 109.6884 108.6226 109.2868 110.9799 109.7744 108.4534 108.2598 114.201 113.0668 105.9504 105.3867 109.3453 108.189 114.3332 113.0856 105.9099 105.278 109.3866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 8 8 8 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 8 8 8 11 11 11 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 15 16 5 15 16 5 15 16 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 17 18 6 17 18 6 17 18 14 25 26 14 25 26 14 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 19 20 6 19 20 6 19 20 5 21 22 5 21 22 5 21 22 4 21 22 4 21 22 4 21 22 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -178.6872 62.3981 -56.9426 -58.6812 -177.5959 63.0634 61.3109 -57.6039 -176.9446 -58.3378 62.5764 -179.6341 -179.9985 -59.0842 58.7052 63.3083 -175.7775 -57.988 -169.5158 -50.2914 71.9953 -47.8513 71.373 -166.3402 68.845 -171.9307 -49.6439 -79.2416 41.1763 162.6077 159.0999 -80.4822 40.9492 42.4063 162.8242 -75.7444 178.6834 -59.3251 60.0533 -61.3099 60.6817 -179.94 58.6833 -179.3251 -59.9468 -58.3412 62.5927 -179.603 -179.9999 -59.066 58.7383 63.3019 -175.7642 -57.9599 72.1994 -169.3005 -50.0817 -166.1373 -47.6373 71.5816 -49.4381 69.062 -171.7191 41.5402 162.9973 -78.8512 -80.1159 41.3413 159.4927 163.1861 -75.3568 42.7947 -178.1245 -58.0124 62.8604 -58.4964 61.6156 -177.5115 61.9092 -177.9788 -57.1059 178.116 -61.9762 58.8995 58.0991 178.0068 -61.1175 -62.1803 57.7274 178.6031 -178.5299 59.0503 -56.2683 58.617 -63.8028 -179.1214 -56.7677 -179.1875 65.4939 -174.5439 -56.7982 69.0848 66.7776 -175.4768 -49.5937 -55.1889 62.5567 -171.5602 -173.8627 -56.1356 69.9341 67.4432 -174.8297 -48.76 -54.5413 63.1858 -170.7445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 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= 10440 NPrTT= 50470 LenC2= 9462 LenP2D= 30233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.82D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00227 0.00230 0.00232 0.00253 0.00319 0.00395 0.00433 0.00488 0.00504 0.00593 0.00606 0.00696 0.03374 0.03453 0.03647 0.03725 0.03893 0.04185 0.04477 0.04651 0.04758 0.04800 0.04814 0.04883 0.04965 0.04970 0.05008 0.05083 0.05128 0.05193 0.05343 0.05627 0.05653 0.05668 0.05713 0.05757 0.05804 0.05807 0.05819 0.05866 0.06013 0.06033 0.07863 0.08055 0.08303 0.08831 0.08892 0.08917 0.11736 0.11828 0.12501 0.12515 0.12561 0.12686 0.14259 0.14530 0.14547 0.15227 0.15551 0.15679 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16034 0.16078 0.16120 0.16486 0.21375 0.21888 0.22036 0.22179 0.23132 0.26330 0.27198 0.28927 0.28930 0.28931 0.28959 0.29503 0.30220 0.30348 0.30658 0.31046 0.31287 0.33591 0.34018 0.34064 0.34100 0.34138 0.34152 0.34156 0.34167 0.34236 0.34254 0.34254 0.34275 0.34282 0.34289 0.34304 0.34315 0.34345 0.34359 0.34361 0.34369 0.34376 0.34391 0.34411 0.34435 0.34439 0.34482 0.34535 0.34549 0.34582 0.34667 0.34730 0.40617 RFO step: Lambda=-2.38768653D-07. 1 2 3 0.00195838 0.00000206 0.00000000 0.00000093 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.92453 2.96499 2.89151 2.88773 2.92452 2.96500 2.89152 2.88771 2.91830 2.08366 2.08819 2.91829 2.08818 2.08365 2.94629 2.09029 2.08925 2.09027 2.08928 2.89235 2.08680 2.08576 2.89238 2.08680 2.08576 2.08007 2.08068 2.07720 2.07802 2.07716 2.08014 2.07718 2.08006 2.08067 2.07718 2.08014 2.07803 2.08760 2.08312 2.08328 2.08759 2.08311 2.08330 1.90173 1.93419 1.93997 1.86726 1.91547 1.90379 1.90166 1.93408 1.94012 1.86720 1.91549 1.90385 2.02352 1.84951 1.84598 1.92237 1.92780 1.88831 2.02358 1.84591 1.84948 1.92788 1.92222 1.88844 1.91441 1.93263 1.93230 1.90333 1.90105 1.87939 1.91446 1.93248 1.93249 1.90333 1.90094 1.87942 2.02135 1.84105 1.83383 1.94039 1.93143 1.88782 2.02134 1.84117 1.83374 1.94048 1.93131 1.88783 1.89756 1.90735 1.92077 1.91052 1.90283 1.92455 1.91298 1.91469 1.89823 1.92010 1.90455 1.91309 1.92081 1.89760 1.90733 1.90278 1.92449 1.91058 1.91470 1.89818 1.91298 1.91302 1.92020 1.90457 1.86909 1.97805 1.98331 1.85631 1.85623 1.91173 1.86909 1.97789 1.98346 1.85636 1.85622 1.91171 -3.04884 1.09606 -0.90624 -0.99876 -3.13705 1.14384 1.12136 -1.01693 -3.01922 -1.06781 1.08584 3.07865 3.12336 -1.00617 0.98664 1.06009 -3.06945 -1.07664 -3.04687 -0.96245 1.15333 -0.97582 1.10860 -3.05881 1.09505 -3.10371 -0.98794 -1.20069 0.90933 3.00161 2.97759 -1.19557 0.89671 0.93710 3.04712 -1.14378 -3.05450 -0.91182 1.09057 -1.00462 1.13806 3.14045 1.11561 -3.02489 -1.02250 -1.07400 1.07985 3.07269 3.11739 -1.01195 0.98089 1.05407 -3.07527 -1.08244 1.14939 -3.05082 -0.96632 -3.06293 -0.97996 1.10454 -0.99203 1.09094 -3.10775 0.90559 2.99776 -1.20455 -1.19934 0.89283 2.97371 3.04339 -1.14763 0.93325 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0.00111 0.00118 0.00098 0.00080 0.00087 0.00102 0.00084 0.00091 0.00057 0.00063 0.00048 0.00066 0.00072 0.00057 0.00051 0.00057 0.00042 0.00118 0.00102 0.00117 0.00140 0.00124 0.00139 0.00151 0.00135 0.00150 -0.00021 -0.00008 0.00003 -0.00022 -0.00009 0.00002 -0.00062 -0.00049 -0.00038 0.00049 0.00066 0.00075 0.00011 0.00028 0.00037 0.00056 0.00072 0.00082 0.00009 0.00004 -0.00004 0.00014 0.00009 0.00001 0.00008 0.00003 -0.00005 -0.00139 -0.00116 -0.00147 -0.00132 -0.00108 -0.00140 -0.00134 -0.00111 -0.00142 -0.00208 -0.00182 -0.00213 -0.00188 -0.00162 -0.00193 -0.00194 -0.00167 -0.00198 -0.00023 -0.00003 0.00018 0.00025 -0.00021 -0.00004 0.00019 0.00025 0.00019 0.00004 0.00005 0.00021 0.00005 0.00005 -0.00009 0.00005 0.00000 0.00005 0.00000 0.00011 0.00001 0.00002 0.00011 0.00001 0.00002 0.00000 0.00001 -0.00006 0.00002 0.00003 -0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00002 0.00002 0.00005 -0.00002 0.00027 -0.00011 -0.00006 -0.00012 0.00003 -0.00014 0.00030 -0.00013 -0.00001 -0.00005 0.00003 0.00024 -0.00010 0.00023 -0.00022 0.00005 -0.00022 0.00030 0.00022 -0.00013 -0.00001 -0.00016 -0.00026 -0.00001 -0.00019 0.00015 0.00010 -0.00013 0.00007 -0.00007 -0.00010 0.00008 0.00011 -0.00007 0.00007 -0.00012 0.00001 0.00008 -0.00001 0.00003 0.00003 -0.00013 -0.00010 0.00020 -0.00010 0.00012 0.00003 -0.00011 -0.00019 -0.00001 0.00004 0.00010 0.00018 -0.00011 -0.00023 -0.00008 0.00017 0.00020 0.00005 -0.00003 -0.00010 -0.00018 0.00010 0.00018 0.00002 -0.00021 -0.00008 -0.00013 0.00007 0.00015 0.00019 0.00005 -0.00021 -0.00005 0.00023 0.00005 -0.00003 0.00005 -0.00016 -0.00009 0.00022 0.00005 -0.00003 -0.00162 -0.00142 -0.00122 -0.00155 -0.00134 -0.00115 -0.00140 -0.00119 -0.00100 -0.00046 -0.00055 -0.00047 -0.00074 -0.00083 -0.00075 -0.00068 -0.00077 -0.00069 -0.00012 -0.00025 -0.00016 -0.00003 -0.00016 -0.00007 -0.00018 -0.00031 -0.00022 0.00015 0.00015 0.00002 0.00032 0.00032 0.00019 0.00044 0.00044 0.00031 -0.00045 -0.00010 -0.00035 -0.00037 -0.00002 -0.00027 -0.00022 0.00013 -0.00012 0.00221 0.00191 0.00199 0.00193 0.00163 0.00171 0.00193 0.00163 0.00172 0.00049 0.00053 0.00039 0.00049 0.00053 0.00039 0.00044 0.00048 0.00034 0.00039 0.00031 0.00042 0.00068 0.00060 0.00071 0.00071 0.00063 0.00073 0.00022 0.00022 0.00028 0.00008 0.00009 0.00015 -0.00030 -0.00029 -0.00023 0.00077 0.00079 0.00086 0.00027 0.00029 0.00036 0.00069 0.00072 0.00078 -0.00057 -0.00047 -0.00057 -0.00040 -0.00030 -0.00039 -0.00047 -0.00037 -0.00046 -0.00112 -0.00092 -0.00118 -0.00102 -0.00083 -0.00109 -0.00107 -0.00088 -0.00114 -0.00188 -0.00166 -0.00192 -0.00157 -0.00135 -0.00161 -0.00162 -0.00141 -0.00166 2.92431 2.96495 2.89170 2.88798 2.92431 2.96495 2.89171 2.88796 2.91850 2.08370 2.08824 2.91850 2.08823 2.08370 2.94620 2.09035 2.08925 2.09032 2.08928 2.89246 2.08681 2.08578 2.89248 2.08682 2.08578 2.08006 2.08069 2.07714 2.07803 2.07719 2.08013 2.07713 2.08005 2.08068 2.07720 2.08012 2.07804 2.08758 2.08315 2.08332 2.08757 2.08312 2.08335 1.90171 1.93446 1.93986 1.86720 1.91535 1.90382 1.90152 1.93438 1.94000 1.86719 1.91544 1.90388 2.02376 1.84941 1.84620 1.92215 1.92785 1.88809 2.02388 1.84613 1.84935 1.92786 1.92207 1.88818 1.91440 1.93244 1.93246 1.90344 1.90092 1.87946 1.91439 1.93238 1.93256 1.90343 1.90087 1.87948 2.02123 1.84106 1.83391 1.94038 1.93145 1.88785 2.02120 1.84107 1.83394 1.94038 1.93143 1.88786 1.89745 1.90716 1.92076 1.91056 1.90292 1.92473 1.91287 1.91447 1.89814 1.92028 1.90475 1.91314 1.92078 1.89749 1.90716 1.90287 1.92468 1.91061 1.91450 1.89810 1.91285 1.91309 1.92035 1.90476 1.86914 1.97784 1.98326 1.85654 1.85628 1.91170 1.86914 1.97773 1.98337 1.85658 1.85627 1.91167 -3.05046 1.09464 -0.90746 -1.00031 -3.13840 1.14269 1.11997 -1.01812 -3.02022 -1.06827 1.08529 3.07817 3.12263 -1.00700 0.98588 1.05941 -3.07022 -1.07733 -3.04699 -0.96270 1.15316 -0.97585 1.10844 -3.05888 1.09487 -3.10402 -0.98816 -1.20055 0.90948 3.00163 2.97791 -1.19526 0.89690 0.93754 3.04756 -1.14347 -3.05495 -0.91192 1.09022 -1.00499 1.13804 3.14018 1.11540 -3.02476 -1.02262 -1.07179 1.08176 3.07468 3.11932 -1.01032 0.98260 1.05600 -3.07364 -1.08072 1.14988 -3.05029 -0.96593 -3.06245 -0.97943 1.10493 -0.99160 1.09141 -3.10741 0.90598 2.99807 -1.20413 -1.19866 0.89343 2.97441 3.04409 -1.14700 0.93398 -3.10532 -1.00381 1.07949 -1.00608 1.09542 -3.10446 1.07842 -3.10326 -1.01996 -3.10683 -1.00538 1.07798 1.07691 -3.10482 -1.02146 -1.00766 1.09379 -3.10604 -3.11365 1.05059 -0.99609 1.05051 -1.06843 -3.11512 -0.99618 -3.11512 1.12138 -3.11044 -1.06871 1.12826 1.07214 3.11387 -0.97234 -1.02623 1.01550 -3.07070 -3.11112 -1.06941 1.12754 1.07145 3.11317 -0.97307 -1.02691 1.01480 -3.07144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000020 0.008191 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.826420e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 9 10 4 8 11 12 5 15 16 6 17 18 6 19 20 21 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.5476 1.569 1.5301 1.5281 1.5476 1.569 1.5301 1.5281 1.5443 1.1026 1.105 1.5443 1.105 1.1026 1.5591 1.1061 1.1056 1.1061 1.1056 1.5306 1.1043 1.1037 1.5306 1.1043 1.1037 1.1007 1.101 1.0992 1.0996 1.0992 1.1008 1.0992 1.1007 1.101 1.0992 1.1008 1.0996 1.1047 1.1023 1.1024 1.1047 1.1023 1.1024 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 9 4 4 4 8 8 11 1 1 1 5 5 15 2 2 2 6 6 17 3 3 3 6 6 19 4 4 4 5 5 21 1 1 1 13 13 23 2 2 2 14 14 25 1 1 1 27 27 28 1 1 1 30 30 31 2 2 2 33 33 34 2 2 2 36 36 37 7 7 7 39 39 40 8 8 8 42 42 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 7 9 10 9 10 10 8 11 12 11 12 12 5 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 108.961 110.8209 111.1521 106.9863 109.7483 109.0793 108.957 110.8144 111.1609 106.9826 109.7497 109.0828 115.9391 105.9693 105.7666 110.1437 110.455 108.1923 115.9424 105.7628 105.9673 110.4591 110.1353 108.1995 109.6874 110.7313 110.7129 109.053 108.9219 107.6811 109.6902 110.7227 110.7233 109.0527 108.9158 107.6828 115.8149 105.4844 105.0708 111.1762 110.6625 108.1639 115.8142 105.4912 105.0656 111.1815 110.6559 108.1646 108.7225 109.2831 110.0521 109.465 109.0239 110.2688 109.6057 109.7039 108.7605 110.0138 109.1228 109.6119 110.0544 108.7243 109.2821 109.021 110.2654 109.4684 109.7044 108.7574 109.6057 109.6079 110.0191 109.124 107.091 113.3338 113.6353 106.3588 106.354 109.5339 107.0909 113.3246 113.6439 106.3616 106.3534 109.5327 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 8 8 8 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 8 8 8 11 11 11 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 15 16 5 15 16 5 15 16 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 17 18 6 17 18 6 17 18 14 25 26 14 25 26 14 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 19 20 6 19 20 6 19 20 5 21 22 5 21 22 5 21 22 4 21 22 4 21 22 4 21 22 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -174.6855 62.7994 -51.9235 -57.2249 -179.74 65.5371 64.2493 -58.2658 -172.9887 -61.1811 62.214 176.3935 178.9554 -57.6495 56.5301 60.7387 -175.8663 -61.6867 -174.5727 -55.1442 66.0807 -55.9104 63.5182 -175.2569 62.7418 -177.8297 -56.6047 -68.7947 52.1006 171.9795 170.6034 -68.5014 51.3776 53.692 174.5873 -65.5338 -175.0101 -52.2435 62.485 -57.5603 65.2063 179.9348 63.9199 -173.3135 -58.585 -61.5355 61.8709 176.0519 178.6132 -57.9804 56.2006 60.3935 -176.2 -62.019 65.8553 -174.7993 -55.3662 -175.493 -56.1476 63.2855 -56.8394 62.506 -178.0608 51.8866 171.759 -69.0155 -68.7171 51.1554 170.3808 174.3732 -65.7543 53.4711 -177.934 -57.5269 61.8337 -57.6491 62.758 -177.8814 61.8062 -177.7867 -58.4261 -178.0525 -57.6495 61.7144 61.6871 -177.9099 -58.546 -57.7744 62.6286 -178.0075 -178.3663 60.2215 -57.0394 60.2125 -61.1997 -178.4607 -57.0502 -178.4624 64.2767 -178.1513 -61.18 64.7125 61.4876 178.4589 -55.6486 -58.7369 58.2343 -175.8732 -178.1467 -61.1773 64.713 61.4796 178.449 -55.6607 -58.7449 58.2245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.4,14.4/rA:44N4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s1;s1;s2;s2;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.221356 0.000000 1.482786 4.961891 0.000000 4.962514 1.482806 3.865101 0.000000 2.447694 3.811984 1.521460 2.514850 0.000000 3.811786 2.447918 2.514680 1.521620 1.529027 0.000000 1.535395 7.447032 2.485431 6.305658 3.826064 4.999875 0.000000 7.447712 1.535374 6.305489 2.485416 5.000030 3.826246 8.771256 0.000000 1.535449 6.536808 2.485385 5.198647 2.893096 4.314578 2.485259 7.612093 0.000000 1.535400 6.557623 2.485135 5.225431 2.920998 4.307028 2.485284 7.641736 2.485254 0.000000 6.543797 1.535447 5.207161 2.485365 4.307431 2.921435 7.617197 2.485277 6.743800 7.199451 0.000000 6.549212 1.535390 5.214586 2.485115 4.314466 2.892973 7.633639 2.485259 7.185433 6.755336 2.485295 0.000000 2.485334 7.612544 2.905989 6.618927 4.309356 5.224785 1.513063 9.002401 3.826416 2.932047 7.862513 7.491519 0.000000 7.607311 2.485322 6.611726 2.905995 5.230815 4.290865 8.997597 1.513079 7.851872 7.493784 3.826434 2.931951 9.155442 0.000000 2.119470 5.073782 1.093893 4.142689 2.138672 2.723977 2.739816 6.473856 3.438992 2.700098 5.417584 4.995661 2.543462 6.693222 0.000000 2.106560 5.122218 1.096303 4.194293 2.177141 2.796335 2.678116 6.523436 2.729028 3.431407 5.036705 5.463192 3.218868 7.058827 1.785509 0.000000 5.110644 2.105435 4.178573 1.096214 2.770044 2.180224 6.506183 2.696363 5.015468 5.472224 2.707586 3.431211 7.049358 3.251294 4.698952 4.398984 0.000000 5.085128 2.122102 4.156994 1.093527 2.748931 2.134049 6.490123 2.723722 5.409144 5.018006 3.440839 2.722463 6.724209 2.525386 4.323383 4.725439 1.784712 0.000000 2.708213 4.080171 2.182663 2.708453 1.094413 2.129839 4.153347 5.090349 3.251509 2.554330 4.901693 4.449997 4.513119 4.996280 2.512102 3.096342 3.061043 2.485466 0.000000 2.737930 4.041176 2.175444 2.684873 1.094603 2.122736 4.155796 5.060476 2.554318 3.354367 4.382657 4.874992 4.950280 5.391297 3.062908 2.520209 2.481742 3.045376 1.768172 0.000000 4.062858 2.734474 2.712560 2.178587 2.130634 1.094881 5.089451 4.154980 4.893402 4.392114 3.345021 2.549518 4.989819 4.462608 2.462155 3.111003 3.095720 2.476799 2.447299 3.017327 0.000000 4.056680 2.712853 2.679209 2.180460 2.121128 1.093752 5.059793 4.155599 4.439494 4.880712 2.559630 3.261945 5.356179 4.934159 2.994826 2.505589 2.554661 3.062652 3.015146 2.440752 1.767414 0.000000 2.139514 7.533468 2.723055 6.483637 4.107192 5.133436 1.095818 8.898339 2.673196 3.428321 7.480932 7.802810 2.166207 9.300702 3.119502 2.453171 6.606273 6.840119 4.675515 4.300371 5.317925 4.957832 0.000000 2.146195 8.332113 3.416404 7.105017 4.590813 5.896860 1.095715 9.589144 2.677881 2.671878 8.560286 8.572330 2.166849 9.733049 3.721282 3.674574 7.228424 7.208015 4.774830 4.795121 6.034199 6.020008 1.785702 0.000000 7.539751 2.139551 6.489767 2.723245 5.129242 4.122387 8.903225 1.095782 7.481405 7.816175 2.673147 3.428309 9.310012 2.166361 6.831058 6.635278 2.471941 3.093052 5.294410 4.951968 4.692067 4.339510 8.968332 9.670938 0.000000 8.332322 2.146061 7.104393 3.416378 5.897008 4.590811 9.588522 1.095857 8.555612 8.579235 2.677981 2.671409 9.736653 2.166726 7.193538 7.242893 3.687142 3.711078 6.045503 6.010611 4.788934 4.781778 9.665750 10.457425 1.785982 0.000000 2.143447 7.608783 3.407153 6.244605 3.925987 5.382808 2.587390 8.650111 1.094917 2.763624 7.836432 8.236621 4.017333 8.821442 4.239265 3.650664 6.039209 6.380912 4.137806 3.605607 5.907611 5.525665 2.845843 2.313267 8.497926 9.613448 0.000000 2.148280 6.468704 2.638502 5.254719 3.128174 4.317129 2.791951 7.591547 1.093883 3.429726 6.424257 7.201817 4.157476 8.037589 3.669120 2.424751 4.990075 5.675118 3.786270 2.653962 4.987458 4.170541 2.530051 3.151371 7.396263 8.471834 1.793700 0.000000 2.170875 6.084385 2.837848 4.668251 2.644654 4.077401 3.435059 6.998101 1.092595 2.636972 6.435217 6.856458 4.633608 7.141723 3.802402 3.252398 4.369453 4.779628 2.813610 2.074436 4.771217 4.362802 3.722209 3.610394 6.802821 7.999149 1.776341 1.807105 0.000000 2.160447 6.197363 2.886962 4.781090 2.742340 4.157234 3.412734 7.115589 2.570360 1.093904 6.958835 6.546506 3.996701 6.867479 3.274855 3.854247 4.914915 4.459079 2.132683 2.980760 4.398448 4.853235 4.236208 3.551176 7.216756 8.114420 2.927354 3.572321 2.249964 0.000000 2.163961 6.366356 2.596449 5.157074 3.059583 4.185243 2.890535 7.492169 3.424018 1.093334 7.101961 6.318854 2.760251 7.269317 2.356989 3.624331 5.614076 4.865858 2.576176 3.786366 3.998495 4.847412 3.859404 3.260883 7.817870 8.366316 3.801459 4.247258 3.572111 1.789172 0.000000 2.151605 7.645877 3.400039 6.296872 3.972350 5.387164 2.548356 8.707405 2.834686 1.094655 8.266872 7.843057 3.045856 8.520062 3.597252 4.219712 6.487613 6.066997 3.618314 4.287698 5.468523 5.910846 3.569619 2.277374 8.850441 9.658749 2.672698 3.829873 3.120115 1.775250 1.802831 0.000000 6.094337 2.171677 4.680152 2.840512 4.074094 2.676962 7.005965 3.435041 6.437770 6.873469 1.092262 2.636700 7.155470 4.634020 4.798749 4.386788 3.225824 3.816933 4.797901 4.295975 2.941248 2.048522 6.804598 8.006468 3.722591 3.609134 7.526026 6.058508 6.302916 6.798099 6.726609 7.923827 0.000000 7.615534 2.143279 6.252721 3.406711 5.377213 3.948588 8.655506 2.585638 7.836649 8.249691 1.094840 2.765464 8.832250 4.016130 6.389334 6.058864 3.634307 4.239537 5.921848 5.470810 4.225784 3.599714 8.498272 9.618348 2.842766 2.311821 8.929110 7.495872 7.523304 8.007040 8.098969 9.324631 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0.20184 0.50774 0.21045 0.50999 0.21194 0.51231 0.22147 0.51192 0.22452 0.51077 0.21129 0.50822 0.20012 0.51230 0.22517 0.50773 0.20995 0.50992 0.21222 0.51092 0.21112 0.50829 0.20081 0.51192 0.22167 0.50326 0.19973 0.51374 0.22656 0.51466 0.23985 0.50324 0.19944 0.51381 0.22674 0.51449 0.24125 -0.0060 0.0047 -0.7538 0.7539 32.4412 -70.8645 -73.1493 6.7371 0.0449 0.0352 69.6321 -33.6736 -35.9584 6.7371 0.0449 0.0352 -0.1325 0.0253 -9.3087 0.0744 -0.0756 0.6578 -0.1107 0.0292 -1.6702 -9.0857 -3397.3805 -630.5633 -491.3186 -6.4982 0.2579 26.6288 0.4809 0.4468 -0.1429 -824.7014 -867.9533 -179.5147 0.8225 -0.0574 21.9217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.4,14.4/rA:44N4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s1;s1;s2;s2;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.537987 0.000000 1.547597 5.156410 0.000000 5.156404 1.547588 3.900421 0.000000 2.621206 3.964704 1.544300 2.537353 0.000000 3.964621 2.621241 2.537314 1.544293 1.559110 0.000000 1.569003 7.684922 2.536687 6.425939 3.962683 5.063971 0.000000 7.684957 1.569010 6.426117 2.536622 5.063976 3.962923 8.954920 0.000000 1.530124 6.914901 2.533722 5.455297 3.078930 4.516830 2.491141 7.872337 0.000000 1.528121 6.942035 2.537113 5.529230 3.152435 4.535137 2.533216 7.983364 2.490993 0.000000 6.916947 1.530128 5.457868 2.533618 4.517943 3.082031 7.874181 2.491090 7.222939 7.608623 0.000000 6.940085 1.528112 5.526673 2.537233 4.534352 3.149405 7.981680 2.533236 7.604973 7.166515 2.491044 0.000000 2.626005 7.956462 3.097585 6.856705 4.577954 5.401983 1.530564 9.339732 3.907384 3.098768 8.165633 7.968308 0.000000 7.959299 2.626014 6.858672 3.101034 5.405475 4.578978 9.342221 1.530581 8.167852 7.972616 3.907293 3.095436 9.709478 0.000000 2.133023 5.281538 1.102626 4.197502 2.184820 2.756653 2.731437 6.655175 3.454948 2.708679 5.637448 5.341562 2.697204 7.042593 0.000000 2.132015 5.322524 1.105023 4.208683 2.190588 2.796661 2.635334 6.639534 2.763536 3.453552 5.309049 5.811638 3.281668 7.290520 1.788201 0.000000 5.322105 2.131952 4.208127 1.105019 2.795776 2.190632 6.637803 2.637823 5.306109 5.814943 2.760460 3.453887 7.286839 3.291703 4.747923 4.389623 0.000000 5.281999 2.132985 4.198071 1.102622 2.757590 2.184705 6.656326 2.728517 5.633983 5.344954 3.454859 2.711447 7.044142 2.697654 4.410477 4.748922 1.788276 0.000000 2.878846 4.216986 2.194940 2.766404 1.106136 2.186395 4.334001 5.159819 3.423071 2.831150 5.083065 4.608683 4.845927 5.182326 2.554072 3.110395 3.145754 2.526331 0.000000 2.910584 4.215632 2.194291 2.738126 1.105586 2.184281 4.295333 5.096718 2.778750 3.589400 4.656912 5.093139 5.201215 5.483747 3.104836 2.531704 2.536842 3.049831 1.785696 0.000000 4.216313 2.879660 2.766420 2.194816 2.186381 1.106124 5.161059 4.333081 5.081428 4.606667 3.429812 2.828103 5.180481 4.842009 2.525415 3.147250 3.110365 2.552963 2.517393 3.092824 0.000000 4.215968 2.909891 2.737897 2.194427 2.184210 1.105597 5.095653 4.297144 4.658638 5.093866 2.781253 3.583248 5.475906 5.203916 3.048062 2.537648 2.532679 3.104882 3.092791 2.533480 1.785714 0.000000 2.146244 7.665617 2.724640 6.478195 4.142699 5.092232 1.104288 8.954060 2.635775 3.452455 7.645931 8.081115 2.187051 9.506560 3.093868 2.357151 6.590820 6.879223 4.755301 4.326907 5.305729 4.888712 0.000000 2.140227 8.599299 3.457719 7.264698 4.741990 5.988836 1.103739 9.796138 2.619330 2.716305 8.845376 8.937896 2.180156 10.098593 3.721157 3.620938 7.403258 7.416869 4.985464 4.944168 6.136434 6.073980 1.788186 0.000000 7.663707 2.146342 6.477396 2.721644 5.089547 4.142708 8.952476 1.104289 7.641848 8.080032 2.638702 3.452707 9.502639 2.187133 6.877563 6.593098 2.355836 3.085414 5.299650 4.886486 4.754763 4.331308 8.865500 9.749332 0.000000 8.599066 2.140159 7.264541 3.457444 5.988599 4.741958 9.795757 1.103736 8.842683 8.940057 2.616328 2.719133 10.095802 2.180084 7.416296 7.403631 3.620821 3.720402 6.136477 6.073374 4.986034 4.943928 9.750372 10.684753 1.788192 0.000000 2.152696 7.986774 3.479040 6.507188 4.114890 5.587082 2.658752 8.909616 1.100723 2.733455 8.322706 8.647942 4.108703 9.129362 4.266658 3.717819 6.345844 6.611396 4.314020 3.829641 6.095772 5.749694 2.918039 2.308592 8.667527 9.899272 0.000000 2.160164 6.885727 2.725151 5.522691 3.327797 4.542324 2.733742 7.875059 1.101048 3.448619 6.961610 7.684984 4.178977 8.363276 3.723077 2.500346 5.272170 5.903941 3.962870 2.886346 5.203690 4.422018 2.406931 3.003519 7.555701 8.788459 1.797670 0.000000 2.168618 6.443304 2.825743 4.927276 2.782002 4.267954 3.464271 7.232659 1.099205 2.702151 6.894759 7.226379 4.762586 7.413066 3.794587 3.230119 4.675197 4.996971 2.953340 2.253638 4.947786 4.563049 3.670599 3.614168 6.960074 8.254589 1.791263 1.805298 0.000000 2.161493 6.504361 2.846812 5.036231 2.884212 4.317648 3.487649 7.379800 2.671531 1.099640 7.319193 6.813245 4.147434 7.231143 3.174901 3.837590 5.254488 4.706853 2.287783 3.191254 4.508006 5.023618 4.276078 3.664576 7.451854 8.387648 3.016976 3.683231 2.413309 0.000000 2.162410 6.883471 2.712335 5.598225 3.403867 4.531749 2.833888 8.012359 3.449080 1.099187 7.594055 6.872668 2.819597 7.975442 2.421685 3.684153 6.079357 5.366642 3.003328 4.113198 4.335844 5.149502 3.815334 3.191185 8.252541 8.904551 3.755597 4.289584 3.692464 1.801326 0.000000 2.151467 8.020574 3.479264 6.583720 4.182578 5.607855 2.676707 9.025074 2.757607 1.100764 8.670274 8.264168 3.302408 8.972445 3.667651 4.257128 6.801110 6.380452 3.871656 4.479988 5.699862 6.114703 3.664092 2.399147 9.080165 10.000895 2.540092 3.760650 3.094463 1.792751 1.797811 0.000000 6.442496 2.168642 4.927151 2.823748 4.266280 2.782763 7.231829 3.464390 6.891250 7.227700 1.099194 2.704139 7.408481 4.762550 4.999583 4.673971 3.223205 3.794680 4.948475 4.556674 2.961658 2.250222 6.961637 8.254386 3.672028 3.613171 7.986618 6.584887 6.724955 7.093225 7.142233 8.283538 0.000000 7.987688 2.152722 6.508243 3.479135 5.587495 4.116302 8.910038 2.660732 8.322541 8.650202 1.100721 2.731533 9.124780 4.108365 6.612572 6.347282 3.716892 4.266611 6.096869 5.748352 4.317845 3.830208 8.670683 9.900675 2.925662 2.307449 9.422526 8.049006 7.990302 8.355390 8.580469 9.722396 1.791219 0.000000 6.892994 2.160151 5.530915 2.726757 4.547412 3.335994 7.882139 2.731588 6.966695 7.693307 1.101044 3.448704 8.366113 4.179083 5.912896 5.282135 2.498151 3.722762 5.207274 4.423813 3.973627 2.897619 7.564527 8.796899 2.407534 2.996004 8.053911 6.607312 6.593483 7.365362 7.832929 8.708068 1.805248 1.797703 0.000000 6.876542 2.162416 5.590401 2.710889 4.527136 3.396116 8.005696 2.835812 7.585947 6.867719 3.448975 1.099199 7.966953 2.818511 5.356628 6.071208 3.684965 2.423465 4.334103 5.147060 2.992052 4.103545 8.248590 8.896987 3.815415 3.197905 8.574293 7.820444 7.136143 6.425769 6.526743 7.943683 3.692805 3.754921 4.289585 0.000000 8.019568 2.151416 6.582563 3.479080 5.607604 4.181140 9.024843 2.674940 8.667523 8.264227 2.759535 1.100760 8.969380 3.293887 6.378653 6.799868 4.257198 3.668226 5.701405 6.114203 3.870744 4.476488 9.083342 9.999998 3.664549 2.401053 9.720789 8.701123 8.282774 7.908876 7.948573 9.361966 3.100232 2.540201 3.761084 1.797773 0.000000 6.505364 2.161491 5.036186 2.848851 4.319825 2.883278 7.380767 3.487390 7.318285 6.816894 2.669858 1.099648 7.229085 4.145560 4.706988 5.251821 3.837880 3.181672 4.515045 5.024276 2.289640 3.183519 7.455515 8.388202 4.276277 3.665157 8.355663 7.359549 7.094844 6.629127 6.434244 7.912980 2.413760 3.011211 3.683070 1.801401 1.792768 0.000000 3.540485 8.922386 4.081088 7.864677 5.600002 6.379476 2.134676 10.334793 4.625055 4.064277 9.022569 8.930450 1.104708 10.764086 3.727416 4.071920 8.265289 8.106889 5.927697 6.157276 6.160711 6.340762 2.493668 2.467452 10.474852 11.061385 4.667558 4.769401 5.582913 5.141419 3.837071 4.066834 8.206815 9.960585 9.202250 8.980968 9.901991 8.138488 0.000000 2.943794 8.235178 3.540409 7.109493 4.854546 5.740958 2.212316 9.571472 4.305762 2.835198 8.624892 8.126009 1.102340 9.778094 3.003026 4.006923 7.615459 7.130498 4.873908 5.560806 5.414359 6.006666 3.125225 2.558180 9.811603 10.352833 4.407914 4.810738 5.032514 3.888924 2.301891 2.925521 7.923502 9.573756 8.895087 7.980355 9.140480 7.428258 1.766778 0.000000 2.974807 7.287847 2.860608 6.339635 4.307644 4.831824 2.216058 8.742827 4.336914 3.580734 7.415600 7.206198 1.102424 9.204926 2.214564 2.933996 6.862620 6.609619 4.679765 5.053000 4.485184 4.830565 2.555477 3.121900 8.967733 9.418560 4.771981 4.476632 5.101062 4.507841 3.146982 4.054854 6.587890 8.320061 7.703302 7.287723 8.158846 6.386214 1.766789 1.800879 0.000000 8.924699 3.540493 7.866347 4.083416 6.382109 5.600893 10.336841 2.134688 9.024172 8.934094 4.624901 4.062065 10.763814 1.104706 8.105146 8.269148 4.080507 3.726004 6.160961 6.347690 5.924028 6.160583 10.478161 11.063836 2.493706 2.467415 9.964569 9.198818 8.210695 8.140022 8.988877 9.904114 5.582915 4.668154 4.768338 3.837679 4.059738 5.139921 11.818299 10.837721 10.278689 0.000000 8.239890 2.943638 7.112388 3.545761 5.746772 4.855743 9.575512 2.212213 8.629108 8.133167 4.303693 2.831099 9.779644 1.102334 7.129545 7.618616 4.017721 3.009582 5.421048 6.016742 4.869665 5.561341 9.816944 10.357050 3.125201 2.557891 9.580809 8.893780 7.930121 7.433211 7.991631 9.147077 5.031371 4.403523 4.809158 2.302787 2.913348 3.886341 10.839340 9.764635 9.229903 1.766804 0.000000 7.291324 2.974948 6.342204 2.864727 4.836108 4.309078 8.745985 2.216185 7.419435 7.210124 4.338797 3.575605 9.205485 1.102433 6.607403 6.868011 2.947996 2.212520 4.485693 4.841607 4.674128 5.057826 8.972446 9.422025 2.555780 3.121933 8.326464 7.702770 6.593843 6.388126 7.295052 8.161310 5.101964 4.773570 4.480665 3.140750 4.045425 4.505366 10.279586 9.228788 8.810570 1.766788 1.800867 0.000000 1.3341554 0.2073598 0.1996726 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= 197 197 197 198 198 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 10440 NPrTT= 50470 LenC2= 9342 LenP2D= 29699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.94D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -583.057941582137 -583.141068112530 -0.083126530393 -583.367439988382 -0.226371875853 -583.377550767912 -0.010110779529 -583.380993096634 -0.003442328722 -583.381023899572 -0.000030802939 -583.381028523152 -0.000004623580 -583.380751188790 0.000277334362 -583.380751839981 -0.000000651191 -583.380751841943 -0.000000001962 -583.380751859434 -0.000000017491 -583.380751859991 -0.000000000557 -583.380751860109 -0.000000000118 -583.380751860122 -0.000000000013 -583.380751860 14 5.810536918647e+02 -3.362801318610e+03 1.177060258374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216288. IVT= 141038 IEndB= 141038 NGot= 402653184 MDV= 200497097 LenX= 200497097 LenY= 200456656 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34874796e-03 1.84608519e-03 -2.96583763e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022887906 0.024021501 -0.001774078 -0.022680114 -0.023831935 -0.001659400 -0.019782313 0.003364498 0.001235982 0.020139741 -0.003531719 0.001190197 -0.015775290 0.000966541 -0.004478772 0.015815876 -0.001110939 -0.003229546 -0.003037891 -0.005952319 0.005727677 0.003049901 0.005790802 0.005831053 0.004684186 -0.002149761 0.003185583 -0.000822488 0.003265112 -0.002441870 -0.004645241 0.002341570 0.003076070 0.000910279 -0.003434749 -0.002666598 0.011978999 -0.013157266 0.001851861 -0.012355114 0.013616044 0.001795413 0.003422730 -0.003471081 0.002731089 0.000769738 -0.003456320 -0.003691228 -0.000617255 0.003292603 -0.003893467 -0.003864759 0.003605174 0.002711403 0.003508826 0.004142353 0.004868420 0.002010149 0.004419780 -0.004681337 -0.003063507 -0.003577290 0.004926887 -0.002455656 -0.004987162 -0.004827233 0.000185465 -0.001590918 -0.005104162 0.001910152 0.004056722 -0.001180004 -0.000262039 0.001668001 -0.005084516 -0.001812462 -0.004013530 -0.001240659 0.003504143 0.001194798 -0.001112257 -0.000368913 -0.000981289 -0.004759151 -0.002253398 0.001721205 -0.001338097 -0.001738174 0.002431631 0.000160868 0.000710864 -0.000679973 0.003247990 0.003230311 0.000029067 0.001649721 0.002392098 -0.001860767 -0.001257008 -0.003530176 -0.001219515 -0.001142536 0.000324364 0.001032950 -0.004730817 -0.000731113 0.000627688 0.003314747 -0.003331541 -0.000065974 0.001630148 0.001638566 -0.002253793 0.000188440 0.004461280 -0.002409679 0.000453075 0.000712288 0.003101708 0.004781691 -0.003340986 -0.004394396 0.000162746 -0.004477467 0.002333729 0.000555362 -0.000608574 -0.003229517 0.004791666 0.003306612 0.004336415 0.000224649 0.024021501 0.006296017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -583.403100347570 -583.403137037911 -0.000036690340 -583.403642408402 -0.000505370492 -583.403642943676 -0.000000535274 -583.403643075008 -0.000000131332 -583.403643197495 -0.000000122487 -583.403643208188 -0.000000010694 -583.403643208393 -0.000000000205 -583.403643208409 -0.000000000015 -583.403643208 9 5.801776971773e+02 -3.306300165723e+03 1.149680254931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216288. IVT= 141038 IEndB= 141038 NGot= 402653184 MDV= 200497097 LenX= 200497097 LenY= 200456656 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.369172 -14.369172 -10.204515 -10.204508 -10.188323 -10.188321 -10.182773 -10.182760 -10.181717 -10.181712 -10.168347 -10.168279 -10.117005 -10.116995 -1.166067 -1.165715 -0.997500 -0.945953 -0.939069 -0.936740 -0.918114 -0.918038 -0.888299 -0.854112 -0.830790 -0.801732 -0.786132 -0.780344 -0.720501 -0.719149 -0.708385 -0.708204 -0.695860 -0.693196 -0.680090 -0.650013 -0.645823 -0.642552 -0.621133 -0.620576 -0.609938 -0.609122 -0.604990 -0.602557 -0.597696 -0.597081 -0.594979 -0.588132 -0.580780 -0.576034 -0.571932 -0.564534 -0.559760 -0.553855 -0.552493 -0.544667 -0.543955 -0.224299 -0.217237 -0.188593 -0.183232 -0.172651 -0.169770 -0.168882 -0.165334 -0.165316 -0.160942 -0.153423 -0.148186 -0.147498 -0.131959 -0.130393 -0.124742 -0.117360 -0.110427 -0.106090 -0.101871 -0.101728 -0.091343 -0.088077 -0.087533 -0.081577 -0.080456 -0.067311 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22.335652 22.336251 22.390629 22.402832 22.403113 22.420527 31.208799 31.214656 22.050306 22.050396 15.957440 15.957488 15.958069 15.958114 15.955818 15.955820 15.955910 15.955914 15.958200 15.956281 15.956103 15.956105 1.772119 1.776298 1.375894 1.437039 1.417722 1.430568 1.421230 1.422948 1.458298 1.463962 1.440254 1.400739 1.309296 1.447568 1.201428 1.091376 1.096565 1.209029 1.251359 1.244137 1.128709 1.001944 1.008627 1.045740 1.099729 1.179850 1.161712 1.172095 1.148383 1.137103 1.162829 1.157237 1.275584 1.224690 1.295248 1.263927 1.338866 1.319102 1.115956 1.129114 1.246345 1.097095 1.129170 1.848131 1.723015 1.255172 1.689120 1.612240 1.580947 1.773948 1.655636 1.667879 1.735383 1.291701 1.189381 1.147263 1.268430 1.253086 1.062291 1.027059 1.069463 1.202133 1.061358 1.153617 1.200396 1.128992 1.239009 1.304867 1.161067 1.258430 1.413394 1.394585 1.317003 1.380471 1.266983 1.316437 1.300523 1.445255 1.360621 1.222679 1.419523 1.367329 1.390796 1.360193 1.580866 1.577565 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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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.061644 -0.063366 -0.414204 -0.411737 -0.404037 -0.404479 -0.335486 -0.333700 -0.567042 -0.591431 -0.563200 -0.593869 -0.719004 -0.719506 0.285567 0.289617 0.288817 0.285820 0.244994 0.244557 0.246750 0.242046 0.281591 0.285570 0.281479 0.285392 0.281811 0.278074 0.266228 0.263563 0.277945 0.291658 0.262535 0.282324 0.277867 0.277954 0.290899 0.266413 0.297010 0.259701 0.245487 0.297324 0.259456 0.244258 2.00000 -10.18832 -10.18277 -10.18276 -10.18172 -10.18171 -10.16835 -10.16828 -10.11700 -10.11700 -1.16607 -1.16571 -0.99750 -0.94595 -0.93907 -0.93674 -0.91811 -0.91804 -0.88830 -0.85411 -0.83079 -0.80173 -0.78613 -0.78034 -0.72050 -0.71915 -0.70839 -0.70820 -0.69586 -0.69320 -0.68009 -0.65001 -0.64582 -0.64255 -0.62113 -0.62058 -0.60994 -0.60912 -0.60499 -0.60256 -0.59770 -0.59708 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0.00185 0.04161 -0.09055 -0.10206 0.03486 -0.01238 0.00034 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15951 0.83080 0.82995 0.79176 0.98976 0.99221 0.99006 0.20278 0.17806 0.14800 1.15951 0.83080 0.82995 0.79173 0.98976 0.99221 0.99006 0.20275 0.17801 0.14802 1.17437 0.81409 0.73317 0.66086 0.76666 0.86365 0.98164 -0.00301 0.08839 0.26584 1.17437 0.81409 0.73317 0.66082 0.76666 0.86374 0.98154 -0.00285 0.08824 0.26570 1.17424 0.81421 0.71774 0.66664 0.83534 0.88915 0.94748 0.03959 0.12851 0.18578 1.17424 0.81421 0.71775 0.66655 0.83534 0.88916 0.94746 0.03961 0.12859 0.18573 1.17443 0.81408 0.74073 0.63223 0.78482 0.85995 0.94991 0.10486 0.09763 0.13602 1.17443 0.81408 0.74073 0.63222 0.78482 0.86005 0.94980 0.10480 0.09776 0.13588 1.17429 0.81421 0.73816 0.71493 0.98900 0.86719 0.81706 0.20924 0.13457 0.10085 1.17428 0.81423 0.73781 0.71639 0.98581 0.91333 0.77681 0.21591 0.15852 0.07471 1.17429 0.81421 0.73816 0.71487 0.98889 0.86671 0.81764 0.20908 0.13418 0.10120 1.17428 0.81423 0.73781 0.71651 0.98594 0.91377 0.77627 0.21644 0.15880 0.07438 1.17417 0.81439 0.72176 0.71457 0.94865 0.89138 0.89628 0.22990 0.15043 0.15243 1.17417 0.81439 0.72176 0.71459 0.94853 0.89173 0.89603 0.23002 0.15047 0.15215 0.51156 0.21626 0.51090 0.21928 0.51090 0.21945 0.51156 0.21647 0.51162 0.25137 0.51216 0.24801 0.51164 0.25109 0.51215 0.24828 0.51102 0.22246 0.51014 0.21705 0.51102 0.22254 0.51014 0.21707 0.50498 0.21535 0.50683 0.22117 0.50906 0.22647 0.50857 0.23182 0.50768 0.21714 0.50524 0.21258 0.50906 0.22666 0.50498 0.21535 0.50681 0.22119 0.50769 0.21700 0.50525 0.21244 0.50856 0.23163 0.49940 0.20952 0.50788 0.23986 0.50979 0.25164 0.49940 0.20952 0.50790 0.23960 0.50976 0.25195 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.112877 -0.112800 -0.345659 -0.345467 -0.398682 -0.398650 -0.294653 -0.294575 -0.559508 -0.567799 -0.559227 -0.568442 -0.693956 -0.693832 0.272173 0.269823 0.269657 0.271972 0.237012 0.239825 0.237278 0.239567 0.266520 0.272809 0.266439 0.272787 0.279677 0.272005 0.264475 0.259612 0.275179 0.282179 0.264274 0.279674 0.271991 0.275309 0.282303 0.259814 0.291075 0.252266 0.238567 0.291080 0.252503 0.238284 2.00000 9.46103952e-04 1.06333768e-04 -1.92767417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0024 0.0003 -0.4900 0.4900 43.2844 -69.4023 -73.9040 7.7592 -0.0395 -0.0018 76.6250 -36.0616 -40.5634 7.7592 -0.0395 -0.0018 0.0143 0.0183 -8.8609 0.0195 0.0237 1.5167 -0.0282 0.0204 -2.1543 -7.9313 -3578.5721 -705.2547 -459.3149 -33.6456 0.2074 9.9773 0.1027 0.9474 -0.0804 -866.0790 -942.6511 -188.1528 0.0511 0.3116 23.3373 0 -583.4036432 6.617E-9 3.743E-5 56.9688353,-26.8109483,-30.157887,5.7688007,-0.0293876,-0.0013636 C01 [X(C12H30N2)] 0.0002906 0.0005279 -0.2831157 @ -0.000081566 -0.000103350 -0.000030465 0.000071288 0.000097075 -0.000034813 0.000115416 0.000088644 0.000006149 -0.000118229 -0.000086992 0.000010042 -0.000124401 -0.000001414 0.000005602 0.000130033 0.000001896 -0.000003383 0.000001461 0.000020975 -0.000006542 -0.000010323 -0.000028807 0.000003447 0.000021428 0.000078449 -0.000045746 -0.000000360 0.000089043 0.000084156 -0.000013880 -0.000083385 -0.000042748 0.000004006 -0.000086944 0.000085060 0.000031481 -0.000063980 0.000033997 -0.000023237 0.000070938 0.000025823 0.000009217 -0.000025955 -0.000002944 -0.000019241 -0.000029822 -0.000006579 0.000017510 0.000034890 -0.000002629 -0.000013313 0.000029628 0.000003348 0.000024845 -0.000010208 0.000004335 -0.000007761 -0.000005825 -0.000001102 -0.000019757 0.000009448 0.000001730 0.000002216 0.000006152 -0.000002215 -0.000001758 -0.000001855 -0.000002511 0.000002930 0.000004854 -0.000008428 0.000001315 -0.000002849 -0.000002829 -0.000007479 -0.000000073 -0.000005590 -0.000006200 -0.000009785 0.000010982 0.000005232 -0.000014002 0.000006483 0.000014955 -0.000013792 0.000002942 -0.000010778 -0.000016930 -0.000019026 0.000007771 -0.000017523 -0.000010833 0.000000685 -0.000012955 -0.000006066 -0.000014193 0.000009458 0.000004339 0.000008310 0.000011951 0.000008387 -0.000005599 0.000014481 0.000005926 -0.000001849 0.000007608 -0.000015681 -0.000001800 0.000010405 -0.000006931 0.000008413 0.000020865 -0.000020359 -0.000011931 0.000017869 -0.000009517 -0.000011777 0.000014867 0.000000637 -0.000019251 0.000016169 -0.000000317 0.000012917 -0.000015068 -0.000010572 0.000004387 -0.000004270 -0.000005822 0.000028867 -0.000019880 0.000000262 172.1418 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.4,14.4/rA:44N4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s1;s1;s2;s2;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000025995 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H30N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.1418 2 1 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.4,14.4/rA:44N4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s1;s1;s2;s2;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7560.inp" -scrdir="/scratch/" chk=000025995-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000025995 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000126 0.000036 0.012627 0.003904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.818211e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.0385424141 200 456 200 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 44 44 44 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 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.4,14.4/rA:44N4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s1;s1;s2;s2;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.537988 0.000000 1.547597 5.156410 0.000000 5.156404 1.547588 3.900421 0.000000 2.621207 3.964704 1.544301 2.537352 0.000000 3.964621 2.621242 2.537314 1.544294 1.559110 0.000000 1.569003 7.684923 2.536687 6.425940 3.962684 5.063971 0.000000 7.684958 1.569009 6.426117 2.536622 5.063975 3.962923 8.954921 0.000000 1.530124 6.914902 2.533723 5.455298 3.078931 4.516830 2.491141 7.872337 0.000000 1.528121 6.942036 2.537113 5.529230 3.152435 4.535137 2.533217 7.983363 2.490993 0.000000 6.916947 1.530128 5.457868 2.533618 4.517943 3.082031 7.874180 2.491090 7.222940 7.608623 0.000000 6.940086 1.528113 5.526673 2.537234 4.534352 3.149406 7.981681 2.533236 7.604974 7.166516 2.491044 0.000000 2.626005 7.956462 3.097584 6.856704 4.577954 5.401982 1.530564 9.339732 3.907384 3.098768 8.165632 7.968308 0.000000 7.959299 2.626014 6.858673 3.101034 5.405475 4.578979 9.342222 1.530581 8.167852 7.972616 3.907294 3.095436 9.709478 0.000000 2.133023 5.281538 1.102625 4.197502 2.184821 2.756653 2.731437 6.655175 3.454948 2.708679 5.637448 5.341563 2.697204 7.042593 0.000000 2.132015 5.322525 1.105023 4.208683 2.190588 2.796661 2.635335 6.639533 2.763536 3.453552 5.309048 5.811638 3.281667 7.290520 1.788201 0.000000 5.322106 2.131952 4.208127 1.105020 2.795775 2.190632 6.637803 2.637823 5.306109 5.814943 2.760460 3.453888 7.286839 3.291703 4.747923 4.389623 0.000000 5.282000 2.132985 4.198072 1.102621 2.757590 2.184705 6.656327 2.728516 5.633984 5.344954 3.454859 2.711448 7.044142 2.697654 4.410477 4.748923 1.788276 0.000000 2.878847 4.216986 2.194940 2.766404 1.106136 2.186395 4.334001 5.159820 3.423072 2.831150 5.083065 4.608684 4.845927 5.182326 2.554072 3.110395 3.145754 2.526331 0.000000 2.910585 4.215632 2.194292 2.738126 1.105586 2.184281 4.295333 5.096718 2.778750 3.589400 4.656912 5.093140 5.201215 5.483747 3.104836 2.531704 2.536842 3.049831 1.785697 0.000000 4.216314 2.879660 2.766420 2.194816 2.186382 1.106124 5.161060 4.333081 5.081429 4.606667 3.429811 2.828103 5.180481 4.842009 2.525415 3.147250 3.110365 2.552963 2.517393 3.092824 0.000000 4.215969 2.909891 2.737897 2.194427 2.184210 1.105597 5.095654 4.297143 4.658639 5.093866 2.781253 3.583248 5.475905 5.203916 3.048062 2.537648 2.532679 3.104882 3.092791 2.533480 1.785715 0.000000 2.146244 7.665617 2.724639 6.478195 4.142699 5.092231 1.104287 8.954059 2.635776 3.452455 7.645930 8.081115 2.187050 9.506560 3.093868 2.357151 6.590819 6.879224 4.755300 4.326907 5.305729 4.888712 0.000000 2.140226 8.599299 3.457718 7.264698 4.741990 5.988836 1.103739 9.796138 2.619330 2.716304 8.845375 8.937896 2.180156 10.098592 3.721157 3.620938 7.403257 7.416869 4.985464 4.944168 6.136434 6.073980 1.788186 0.000000 7.663707 2.146342 6.477396 2.721644 5.089547 4.142709 8.952477 1.104289 7.641848 8.080032 2.638703 3.452708 9.502639 2.187133 6.877563 6.593098 2.355837 3.085414 5.299651 4.886486 4.754763 4.331308 8.865500 9.749332 0.000000 8.599067 2.140159 7.264541 3.457444 5.988599 4.741958 9.795758 1.103736 8.842684 8.940057 2.616329 2.719133 10.095802 2.180084 7.416296 7.403631 3.620821 3.720402 6.136477 6.073374 4.986034 4.943928 9.750372 10.684752 1.788192 0.000000 2.152695 7.986774 3.479040 6.507188 4.114890 5.587082 2.658752 8.909616 1.100723 2.733455 8.322705 8.647942 4.108703 9.129362 4.266658 3.717819 6.345843 6.611396 4.314019 3.829641 6.095772 5.749694 2.918039 2.308592 8.667527 9.899272 0.000000 2.160163 6.885728 2.725151 5.522692 3.327798 4.542324 2.733742 7.875059 1.101048 3.448619 6.961610 7.684985 4.178977 8.363276 3.723077 2.500347 5.272170 5.903942 3.962870 2.886346 5.203691 4.422019 2.406932 3.003519 7.555701 8.788459 1.797669 0.000000 2.168618 6.443304 2.825744 4.927276 2.782002 4.267953 3.464271 7.232659 1.099205 2.702152 6.894759 7.226380 4.762586 7.413066 3.794587 3.230119 4.675197 4.996971 2.953340 2.253639 4.947787 4.563049 3.670600 3.614168 6.960074 8.254590 1.791262 1.805297 0.000000 2.161493 6.504362 2.846812 5.036231 2.884212 4.317648 3.487650 7.379800 2.671531 1.099640 7.319193 6.813245 4.147434 7.231143 3.174902 3.837590 5.254488 4.706853 2.287783 3.191255 4.508006 5.023618 4.276078 3.664575 7.451855 8.387648 3.016976 3.683231 2.413309 0.000000 2.162410 6.883472 2.712335 5.598225 3.403868 4.531749 2.833888 8.012359 3.449080 1.099187 7.594055 6.872668 2.819598 7.975442 2.421685 3.684153 6.079357 5.366642 3.003327 4.113198 4.335844 5.149502 3.815334 3.191185 8.252541 8.904552 3.755597 4.289584 3.692465 1.801326 0.000000 2.151467 8.020574 3.479264 6.583719 4.182579 5.607854 2.676707 9.025074 2.757606 1.100764 8.670274 8.264168 3.302408 8.972445 3.667651 4.257128 6.801110 6.380452 3.871656 4.479988 5.699862 6.114703 3.664092 2.399147 9.080165 10.000895 2.540092 3.760650 3.094464 1.792751 1.797810 0.000000 6.442496 2.168643 4.927151 2.823748 4.266280 2.782764 7.231829 3.464390 6.891250 7.227700 1.099194 2.704139 7.408481 4.762551 4.999582 4.673971 3.223205 3.794680 4.948475 4.556675 2.961657 2.250222 6.961637 8.254386 3.672028 3.613171 7.986618 6.584888 6.724956 7.093225 7.142234 8.283538 0.000000 7.987688 2.152721 6.508243 3.479135 5.587494 4.116302 8.910038 2.660731 8.322541 8.650202 1.100721 2.731533 9.124779 4.108365 6.612571 6.347282 3.716892 4.266611 6.096869 5.748352 4.317844 3.830208 8.670682 9.900674 2.925661 2.307450 9.422526 8.049006 7.990302 8.355389 8.580469 9.722395 1.791219 0.000000 6.892995 2.160151 5.530916 2.726758 4.547412 3.335995 7.882139 2.731588 6.966695 7.693307 1.101044 3.448704 8.366113 4.179082 5.912896 5.282135 2.498152 3.722762 5.207274 4.423813 3.973627 2.897619 7.564527 8.796899 2.407534 2.996004 8.053911 6.607313 6.593484 7.365362 7.832929 8.708068 1.805248 1.797702 0.000000 6.876542 2.162416 5.590401 2.710888 4.527136 3.396116 8.005696 2.835812 7.585947 6.867719 3.448974 1.099198 7.966952 2.818512 5.356628 6.071207 3.684965 2.423465 4.334103 5.147060 2.992051 4.103545 8.248589 8.896986 3.815415 3.197906 8.574293 7.820444 7.136143 6.425768 6.526743 7.943682 3.692804 3.754920 4.289585 0.000000 8.019569 2.151416 6.582563 3.479080 5.607603 4.181141 9.024843 2.674940 8.667523 8.264226 2.759535 1.100759 8.969380 3.293888 6.378653 6.799868 4.257197 3.668225 5.701404 6.114203 3.870744 4.476488 9.083342 9.999998 3.664549 2.401053 9.720789 8.701123 8.282774 7.908875 7.948573 9.361965 3.100231 2.540201 3.761083 1.797773 0.000000 6.505365 2.161491 5.036186 2.848851 4.319825 2.883278 7.380767 3.487390 7.318286 6.816894 2.669857 1.099648 7.229085 4.145560 4.706987 5.251820 3.837880 3.181672 4.515045 5.024276 2.289640 3.183519 7.455515 8.388201 4.276277 3.665157 8.355663 7.359549 7.094845 6.629127 6.434244 7.912980 2.413760 3.011210 3.683069 1.801400 1.792768 0.000000 3.540485 8.922386 4.081088 7.864677 5.600003 6.379475 2.134675 10.334793 4.625055 4.064277 9.022569 8.930450 1.104708 10.764086 3.727417 4.071920 8.265289 8.106889 5.927697 6.157277 6.160712 6.340762 2.493668 2.467452 10.474852 11.061385 4.667558 4.769401 5.582913 5.141420 3.837072 4.066834 8.206815 9.960584 9.202250 8.980968 9.901991 8.138488 0.000000 2.943794 8.235178 3.540409 7.109492 4.854546 5.740958 2.212316 9.571471 4.305762 2.835198 8.624891 8.126009 1.102340 9.778093 3.003026 4.006923 7.615459 7.130498 4.873908 5.560807 5.414358 6.006666 3.125224 2.558179 9.811603 10.352833 4.407914 4.810738 5.032514 3.888924 2.301891 2.925521 7.923502 9.573756 8.895087 7.980354 9.140480 7.428258 1.766779 0.000000 2.974807 7.287847 2.860608 6.339635 4.307645 4.831824 2.216058 8.742827 4.336915 3.580734 7.415599 7.206198 1.102424 9.204926 2.214564 2.933996 6.862620 6.609619 4.679765 5.053000 4.485184 4.830565 2.555477 3.121900 8.967733 9.418560 4.771981 4.476633 5.101062 4.507842 3.146983 4.054854 6.587889 8.320061 7.703301 7.287723 8.158845 6.386213 1.766789 1.800878 0.000000 8.924699 3.540493 7.866347 4.083416 6.382109 5.600894 10.336841 2.134688 9.024173 8.934094 4.624901 4.062064 10.763814 1.104706 8.105146 8.269148 4.080508 3.726003 6.160961 6.347690 5.924028 6.160583 10.478161 11.063835 2.493706 2.467415 9.964569 9.198818 8.210696 8.140022 8.988877 9.904114 5.582914 4.668154 4.768338 3.837679 4.059738 5.139921 11.818299 10.837720 10.278689 0.000000 8.239890 2.943638 7.112389 3.545761 5.746772 4.855743 9.575513 2.212213 8.629109 8.133167 4.303693 2.831099 9.779644 1.102334 7.129546 7.618616 4.017721 3.009582 5.421048 6.016743 4.869665 5.561341 9.816944 10.357050 3.125201 2.557891 9.580810 8.893781 7.930122 7.433211 7.991631 9.147077 5.031371 4.403523 4.809158 2.302788 2.913348 3.886341 10.839341 9.764635 9.229903 1.766804 0.000000 7.291324 2.974947 6.342204 2.864727 4.836107 4.309078 8.745985 2.216185 7.419435 7.210123 4.338797 3.575605 9.205484 1.102433 6.607402 6.868010 2.947996 2.212520 4.485693 4.841607 4.674127 5.057826 8.972445 9.422025 2.555780 3.121933 8.326463 7.702770 6.593842 6.388126 7.295051 8.161309 5.101964 4.773569 4.480664 3.140750 4.045424 4.505366 10.279586 9.228787 8.810569 1.766788 1.800868 0.000000 C12H30N2(2+) 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 0 172.1418 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.4,14.4/rA:44N4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s1;s1;s2;s2;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3341551 0.2073598 0.1996725 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= 10440 NPrTT= 50470 LenC2= 9342 LenP2D= 29699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.94D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -583.085927437001 -583.151932010424 -0.066004573423 -583.386578028993 -0.234646018569 -583.399595566353 -0.013017537359 -583.403095854327 -0.003500287974 -583.403125171657 -0.000029317331 -583.403129759963 -0.000004588306 -583.403639503115 -0.000509743152 -583.403640220747 -0.000000717631 -583.403640229333 -0.000000008587 -583.403640239490 -0.000000010156 -583.403640240342 -0.000000000852 -583.403640240374 -0.000000000032 -583.403640240388 -0.000000000014 -583.403640240 14 5.801777322387e+02 -3.306300148752e+03 1.149680233859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216632. IVT= 141382 IEndB= 141382 NGot= 402653184 MDV= 200496753 LenX= 200496753 LenY= 200456312 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= 20100 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206087854. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 8.15D-15 1.00D-09 XBig12= 1.15D+02 2.15D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 8.15D-15 1.00D-09 XBig12= 5.03D+00 3.48D-01. 132 vectors produced by pass 2 Test12= 8.15D-15 1.00D-09 XBig12= 9.57D-03 1.00D-02. 132 vectors produced by pass 3 Test12= 8.15D-15 1.00D-09 XBig12= 6.78D-07 6.85D-05. 31 vectors produced by pass 4 Test12= 8.15D-15 1.00D-09 XBig12= 4.21D-11 4.83D-07. 3 vectors produced by pass 5 Test12= 8.15D-15 1.00D-09 XBig12= 2.54D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 562 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.251 3.752 129.537 0.004 -0.008 121.302 217.801 1.821 207.339 0.007 -0.003 201.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2486.800S 2017-04-29T02:47:41.000+02:00 -14.36917 -14.36917 -10.20451 -10.20451 -10.18832 -10.18832 -10.18277 -10.18276 -10.18172 -10.18171 -10.16835 -10.16828 -10.11701 -10.11700 -1.16607 -1.16571 -0.99750 -0.94595 -0.93907 -0.93674 -0.91811 -0.91804 -0.88830 -0.85411 -0.83079 -0.80173 -0.78613 -0.78034 -0.72050 -0.71915 -0.70838 -0.70820 -0.69586 -0.69320 -0.68009 -0.65001 -0.64582 -0.64255 -0.62113 -0.62058 -0.60994 -0.60912 -0.60499 -0.60256 -0.59770 -0.59708 -0.59498 -0.58813 -0.58078 -0.57603 -0.57193 -0.56453 -0.55976 -0.55386 -0.55249 -0.54467 -0.54396 -0.22430 -0.21724 -0.18859 -0.18323 -0.17265 -0.16977 -0.16888 -0.16533 -0.16532 -0.16094 -0.15342 -0.14819 -0.14750 -0.13196 -0.13039 -0.12474 -0.11736 -0.11043 -0.10609 -0.10187 -0.10173 -0.09134 -0.08808 -0.08753 -0.08158 -0.08046 -0.06731 -0.06680 -0.06501 -0.05246 -0.04830 -0.04144 -0.04060 -0.03727 -0.03085 -0.02769 -0.01965 -0.01718 -0.01267 -0.00885 -0.00469 -0.00234 0.00136 0.01296 0.03146 0.03654 0.04069 0.04351 0.05165 0.05273 0.06882 0.07100 0.07353 0.07939 0.08652 0.09203 0.09355 0.09878 0.11292 0.12252 0.12345 0.13829 0.14526 0.15235 0.15856 0.17572 0.18745 0.19466 0.19985 0.20549 0.22943 0.23331 0.24942 0.25223 0.26228 0.27313 0.29148 0.31560 0.32542 0.43273 0.45858 0.47250 0.49472 0.53206 0.56576 0.58629 0.61924 0.63325 0.63692 0.68174 0.68271 0.69696 0.69985 0.72743 0.73330 0.74551 0.75724 0.76340 0.77329 0.80309 0.80374 0.81322 0.82620 0.82929 0.83281 0.84386 0.85176 0.86981 0.87468 0.88088 0.90827 0.93097 0.93543 0.95863 0.96076 0.96639 0.97937 0.98055 0.99406 1.02042 1.02661 1.06384 1.07971 1.10038 1.10221 1.11295 1.18337 1.31345 1.34348 22.20146 22.25057 22.28971 22.32221 22.32367 22.33258 22.33565 22.33625 22.39063 22.40283 22.40311 22.42053 31.20880 31.21466 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.112862 -0.112789 -0.345694 -0.345497 -0.398663 -0.398635 -0.294656 -0.294576 -0.559489 -0.567794 -0.559209 -0.568435 -0.693969 -0.693847 0.272176 0.269830 0.269662 0.271975 0.237011 0.239822 0.237277 0.239564 0.266522 0.272809 0.266440 0.272787 0.279672 0.272001 0.264468 0.259608 0.275176 0.282178 0.264268 0.279669 0.271987 0.275307 0.282302 0.259811 0.291077 0.252269 0.238570 0.291083 0.252506 0.238287 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.112862 -0.112789 0.196312 0.196140 0.078170 0.078207 0.244675 0.244651 0.256652 0.249169 0.256715 0.248984 0.087947 0.088029 2.00000 4.02673692e-04 -5.53322751e-04 2.83091898e-01 1.64251408e+02 3.75188020e+00 1.29536734e+02 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