Gaussian 09 GINC-KIMIK2033 CBGUSER 000233225 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:16,17,12,14,15,11,13,8,4,5,6,7,9,10,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3/rA:37ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s1s9;s9;s8;s10;s11;s13s14;s12;s1;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13857.inp" -scrdir="/scratch/" chk=000233225.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 000233225 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 10 17 4 5 8 6 7 9 6 22 23 7 24 25 18 19 20 21 12 26 27 10 11 13 14 28 16 29 15 30 15 31 32 33 34 35 36 37 1.3953 1.4533 1.5004 1.5001 1.5013 1.5031 1.498 1.4381 1.5394 1.1116 1.112 1.5431 1.1111 1.1118 1.1118 1.1165 1.1114 1.1129 1.5057 1.1123 1.1165 1.4229 1.4067 1.397 1.3986 1.0879 1.3309 1.0937 1.3976 1.089 1.3958 1.0891 1.0876 1.0804 1.0794 1.0955 1.0946 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 6 6 7 2 2 2 6 6 22 2 2 2 7 7 24 3 3 3 4 4 18 3 3 3 5 5 20 2 2 2 12 12 26 3 3 10 1 1 9 9 9 14 8 8 16 10 10 15 11 11 15 13 13 14 12 12 33 1 1 1 35 35 36 1 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 5 8 8 7 9 9 6 22 23 22 23 23 7 24 25 24 25 25 4 18 19 18 19 19 5 20 21 20 21 21 12 26 27 26 27 27 10 11 11 9 13 13 14 28 28 16 29 29 15 30 30 15 31 31 14 32 32 33 34 34 35 36 37 36 37 37 114.1084 109.5471 110.8573 110.5401 110.2422 113.0449 115.6901 109.5507 112.8619 108.2258 109.8611 109.141 107.1029 109.2826 108.3809 113.0122 108.9095 109.6983 107.4626 109.3802 111.7083 108.6375 110.0014 109.6194 107.4491 108.8675 108.7913 112.5398 109.1062 109.4805 108.0001 109.4145 113.1642 108.3322 111.4156 107.9758 106.324 118.989 123.6723 117.1932 122.4635 115.5201 121.8158 120.9726 120.4604 118.5629 123.1303 114.5629 122.2932 119.5841 119.1311 121.2842 120.7944 119.3338 119.8699 119.6361 119.9546 120.4091 123.0209 124.2117 112.7672 110.5528 102.1165 109.4577 111.5521 111.346 111.4453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 26 26 27 27 3 3 11 11 3 3 10 10 1 1 9 9 9 9 28 28 8 8 29 29 10 10 30 30 11 11 31 31 1 1 1 1 1 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 9 13 35 36 37 6 22 23 6 22 23 7 24 25 7 24 25 12 26 27 12 26 27 4 18 19 4 18 19 5 20 21 5 20 21 10 11 10 11 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 16 29 16 29 16 29 1 13 1 13 14 28 14 28 15 30 15 30 15 31 15 31 33 34 33 34 14 32 14 32 13 32 13 32 74.832 -110.2321 -59.6069 -178.4066 63.4007 60.1302 -62.6209 179.0292 -177.6137 59.6352 -58.7147 -60.8318 -179.3896 61.6185 176.7229 58.1651 -60.8268 72.5251 -52.3568 -169.9912 -165.7993 69.3187 -48.3157 59.4555 -62.5709 179.0776 -169.3222 68.6514 -49.7001 -60.0033 -178.7974 61.5573 170.1762 51.3822 -68.2631 63.8698 -120.6428 -167.6766 7.8107 -59.0154 64.0303 -178.031 65.5002 -171.454 -53.5154 -177.3471 -54.3014 63.6372 60.4307 179.0272 -62.9758 178.6585 -62.745 55.252 -63.9827 54.6138 172.6109 -150.7954 30.5186 -24.9043 156.4097 91.4974 -87.1886 -9.3481 176.031 174.8735 0.2526 -175.3772 5.3712 0.1852 -179.0664 -175.1896 4.5285 -0.2179 179.5002 -0.663 179.8409 178.6026 -0.8936 -178.2733 1.5639 0.313 -179.8498 -0.2573 179.8965 -179.9692 0.1846 0.6953 -179.4592 -179.8112 0.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9161 LenP2D= 29851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.07D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00423 0.00484 0.00713 0.00736 0.00912 0.00990 0.01418 0.01669 0.01709 0.01884 0.01909 0.02052 0.02088 0.02122 0.02123 0.02133 0.02145 0.02515 0.02793 0.02971 0.03040 0.03242 0.04053 0.04451 0.04676 0.04961 0.05311 0.05608 0.05832 0.06048 0.06342 0.07686 0.08640 0.08831 0.08876 0.08932 0.08972 0.09671 0.09814 0.10119 0.10616 0.12643 0.13199 0.14413 0.14850 0.15832 0.15987 0.15997 0.15999 0.16005 0.16009 0.16061 0.16087 0.16149 0.16853 0.17830 0.20493 0.21109 0.21760 0.21927 0.22208 0.22588 0.23656 0.25581 0.26462 0.27305 0.28470 0.28855 0.29757 0.31144 0.31607 0.31920 0.32060 0.32209 0.32261 0.32336 0.32382 0.32421 0.32442 0.32463 0.32486 0.32521 0.32740 0.34292 0.34312 0.34344 0.34553 0.34915 0.34944 0.35080 0.35173 0.35989 0.36844 0.37257 0.38339 0.39028 0.41735 0.43565 0.45744 0.46053 0.46351 0.49927 0.52862 0.60414 RFO step: Lambda=-9.36575482D-08. 1 2 0.00089584 0.00000034 0.00000019 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.69037 2.79560 2.80305 2.79761 2.80577 2.81932 2.79357 2.69109 2.90077 2.11878 2.08710 2.90826 2.09086 2.11852 2.10440 2.08119 2.08775 2.10823 2.86314 2.11714 2.09728 2.71410 2.69346 2.66030 2.66795 2.06776 2.56264 2.07850 2.67137 2.06968 2.66861 2.07101 2.06912 2.07070 2.07424 2.08994 2.08094 2.09187 1.98953 1.92085 1.97142 1.96435 1.95197 2.04951 2.06035 1.92898 1.93753 1.89947 1.90644 1.90972 1.88093 1.93382 1.90054 1.94784 1.90053 1.89588 1.88407 1.93098 1.91407 1.89881 1.89974 1.92320 1.89673 1.92582 1.90367 1.94508 1.89999 1.89693 1.89154 1.95524 1.96154 1.86620 1.91393 1.89770 1.86543 2.11047 2.13152 2.04094 2.12621 2.04187 2.11484 2.12272 2.08594 2.07402 2.18036 2.00331 2.09935 2.10815 2.05368 2.12116 2.10252 2.08292 2.09755 2.07577 2.09924 2.10810 2.12283 2.12211 2.03824 1.93440 1.84299 1.92085 1.92948 1.91695 1.91808 1.21502 -1.95104 -1.03452 -3.12449 1.08944 1.02139 -1.09688 3.11895 -3.05005 1.11487 -0.95249 -1.02650 -3.11638 1.08867 3.04098 0.95109 -1.12703 1.18275 -0.98142 -3.02306 -2.91199 1.20702 -0.83461 0.96244 -1.13332 3.07747 -2.85728 1.33013 -0.74226 -0.96165 -3.04797 1.14750 2.86270 0.77638 -1.31134 0.95412 -2.21209 -2.90805 0.20892 -0.98452 1.11981 -3.08504 1.15205 -3.02680 -0.94847 -3.07592 -0.97159 1.10674 0.99412 3.08267 -1.14355 3.08401 -1.11063 0.94634 -1.15143 0.93711 2.99408 -2.30633 0.85519 -0.11578 3.04574 1.91814 -1.20352 0.00726 -3.10885 -3.11095 0.05613 3.13571 0.02876 -0.02957 -3.13653 3.12610 0.00540 -0.03979 3.12269 -0.01386 -3.13416 3.09333 -0.02698 -3.10293 0.03449 0.01771 -3.12806 -0.00529 -3.13427 3.11460 -0.01438 0.03182 -3.12245 -3.13124 -0.00233 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00005 -0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00007 -0.00004 0.00003 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00006 -0.00002 -0.00001 0.00006 0.00001 0.00001 0.00001 -0.00006 -0.00005 0.00006 -0.00006 0.00001 0.00007 -0.00005 -0.00003 0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 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-0.00040 -0.00025 -0.00016 -0.00021 0.00013 0.00023 0.00017 -0.00027 0.00006 -0.00058 -0.00025 0.00018 0.00006 0.00039 0.00012 0.00000 0.00033 0.00004 -0.00009 0.00024 0.00019 0.00004 0.00012 0.00025 0.00010 0.00018 0.00032 0.00016 0.00024 0.00074 0.00086 0.00078 0.00090 0.00088 0.00100 0.00023 0.00032 -0.00008 0.00000 -0.00028 -0.00026 0.00003 0.00005 0.00003 0.00002 -0.00005 -0.00006 -0.00002 0.00002 -0.00004 0.00000 0.00028 0.00001 0.00015 -0.00012 0.00007 -0.00004 0.00008 -0.00003 -0.00003 0.00008 -0.00007 0.00004 -0.00005 0.00003 0.00005 -0.00004 0.00000 0.00011 -0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00005 -0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00002 -0.00005 0.00004 -0.00002 0.00004 -0.00010 -0.00003 0.00004 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00005 -0.00001 0.00000 -0.00006 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00006 -0.00019 0.00004 -0.00019 -0.00009 0.00008 -0.00002 0.00003 -0.00013 0.00008 -0.00004 -0.00006 0.00002 -0.00007 0.00007 0.00000 0.00003 -0.00007 -0.00010 -0.00012 0.00008 0.00001 0.00021 -0.00009 -0.00008 0.00006 0.00006 0.00000 0.00004 0.00009 0.00001 -0.00010 0.00004 -0.00008 0.00003 -0.00013 -0.00001 0.00015 0.00006 0.00004 -0.00011 -0.00008 0.00000 0.00008 0.00008 0.00003 -0.00012 -0.00002 0.00006 -0.00005 -0.00003 0.00005 -0.00002 0.00008 -0.00006 -0.00002 -0.00018 -0.00012 0.00030 0.00000 -0.00007 -0.00003 0.00008 0.00006 -0.00005 0.00027 -0.00013 -0.00009 -0.00015 -0.00003 -0.00006 0.00006 0.00011 -0.00027 -0.00015 -0.00010 -0.00010 -0.00017 -0.00019 -0.00003 -0.00010 -0.00012 0.00116 0.00103 0.00105 0.00105 0.00092 0.00094 -0.00003 -0.00002 -0.00014 -0.00038 -0.00037 -0.00049 -0.00020 -0.00018 -0.00021 0.00019 0.00022 0.00018 -0.00071 -0.00008 -0.00104 -0.00040 0.00020 0.00008 0.00039 0.00014 0.00003 0.00034 0.00006 -0.00005 0.00026 0.00024 0.00012 0.00022 0.00028 0.00017 0.00026 0.00036 0.00024 0.00034 -0.00057 -0.00026 -0.00046 -0.00015 -0.00045 -0.00014 0.00035 0.00076 -0.00025 0.00017 -0.00059 -0.00058 0.00002 0.00003 0.00017 0.00023 -0.00023 -0.00017 -0.00014 -0.00001 -0.00016 -0.00003 0.00034 0.00021 0.00002 -0.00011 0.00010 0.00004 0.00004 -0.00002 0.00009 0.00014 -0.00005 0.00001 2.69032 2.79563 2.80310 2.79757 2.80577 2.81943 2.79354 2.69108 2.90075 2.11881 2.08708 2.90820 2.09085 2.11855 2.10436 2.08120 2.08774 2.10826 2.86308 2.11718 2.09725 2.71413 2.69336 2.66027 2.66799 2.06775 2.56266 2.07853 2.67137 2.06967 2.66857 2.07100 2.06912 2.07064 2.07420 2.08990 2.08094 2.09186 1.98957 1.92085 1.97148 1.96415 1.95202 2.04931 2.06026 1.92905 1.93751 1.89950 1.90631 1.90980 1.88088 1.93376 1.90056 1.94777 1.90061 1.89588 1.88410 1.93090 1.91398 1.89869 1.89981 1.92321 1.89694 1.92573 1.90359 1.94514 1.90006 1.89693 1.89159 1.95533 1.96155 1.86610 1.91397 1.89762 1.86546 2.11035 2.13151 2.04110 2.12627 2.04192 2.11473 2.12264 2.08594 2.07410 2.18043 2.00334 2.09923 2.10813 2.05374 2.12112 2.10249 2.08297 2.09753 2.07585 2.09918 2.10808 2.12265 2.12199 2.03854 1.93440 1.84292 1.92082 1.92956 1.91702 1.91802 1.21529 -1.95117 -1.03461 -3.12465 1.08941 1.02133 -1.09682 3.11906 -3.05032 1.11472 -0.95259 -1.02660 -3.11656 1.08849 3.04095 0.95099 -1.12715 1.18390 -0.98040 -3.02201 -2.91094 1.20794 -0.83367 0.96241 -1.13334 3.07733 -2.85766 1.32977 -0.74275 -0.96185 -3.04814 1.14728 2.86289 0.77659 -1.31116 0.95341 -2.21218 -2.90909 0.20852 -0.98432 1.11990 -3.08465 1.15219 -3.02678 -0.94814 -3.07586 -0.97164 1.10700 0.99436 3.08279 -1.14333 3.08429 -1.11046 0.94660 -1.15107 0.93736 2.99442 -2.30690 0.85493 -0.11624 3.04559 1.91769 -1.20366 0.00761 -3.10809 -3.11120 0.05629 3.13513 0.02818 -0.02955 -3.13650 3.12627 0.00562 -0.04001 3.12252 -0.01400 -3.13417 3.09317 -0.02700 -3.10259 0.03470 0.01772 -3.12817 -0.00519 -3.13423 3.11464 -0.01440 0.03190 -3.12230 -3.13129 -0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.004489 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.582589e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 10 17 4 5 8 6 7 9 6 22 23 7 24 25 18 19 20 21 12 26 27 10 11 13 14 28 16 29 15 30 15 31 32 33 34 35 36 37 1.4237 1.4794 1.4833 1.4804 1.4847 1.4919 1.4783 1.4241 1.535 1.1212 1.1044 1.539 1.1064 1.1211 1.1136 1.1013 1.1048 1.1156 1.5151 1.1203 1.1098 1.4362 1.4253 1.4078 1.4118 1.0942 1.3561 1.0999 1.4136 1.0952 1.4122 1.0959 1.0949 1.0958 1.0976 1.1059 1.1012 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 4 4 5 6 6 7 2 2 2 6 6 22 2 2 2 7 7 24 3 3 3 4 4 18 3 3 3 5 5 20 2 2 2 12 12 26 3 3 10 1 1 9 9 9 14 8 8 16 10 10 15 11 11 15 13 13 14 12 12 33 1 1 1 35 35 36 1 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 5 8 8 7 9 9 6 22 23 22 23 23 7 24 25 24 25 25 4 18 19 18 19 19 5 20 21 20 21 21 12 26 27 26 27 27 10 11 11 9 13 13 14 28 28 16 29 29 15 30 30 15 31 31 14 32 32 33 34 34 35 36 37 36 37 37 113.9919 110.0564 112.9543 112.5487 111.8398 117.428 118.0495 110.5222 111.012 108.8313 109.231 109.4189 107.7693 110.7998 108.8928 111.6028 108.8924 108.6258 107.9491 110.6367 109.6683 108.794 108.847 110.1915 108.6749 110.3413 109.0725 111.4448 108.8616 108.6858 108.3775 112.0268 112.3877 106.9252 109.6599 108.7303 106.8814 120.9212 122.1273 116.9374 121.8227 116.9908 121.1713 121.6231 119.5154 118.8325 124.9252 114.7812 120.2838 120.788 117.6672 121.5336 120.4654 119.3425 120.1809 118.9331 120.2776 120.7854 121.6292 121.5878 116.7826 110.833 105.5956 110.0567 110.5508 109.8334 109.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 17 17 10 10 10 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 26 26 27 27 3 3 11 11 3 3 10 10 1 1 9 9 9 9 28 28 8 8 29 29 10 10 30 30 11 11 31 1 1 1 1 1 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 10 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 9 13 35 36 37 6 22 23 6 22 23 7 24 25 7 24 25 12 26 27 12 26 27 4 18 19 4 18 19 5 20 21 5 20 21 10 11 10 11 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 16 29 16 29 16 29 1 13 1 13 14 28 14 28 15 30 15 30 15 31 15 31 33 34 33 34 14 32 14 32 13 32 13 69.6155 -111.7865 -59.2738 -179.0203 62.4204 58.5214 -62.8463 178.7027 -174.7549 63.8773 -54.5737 -58.8139 -178.5556 62.3764 174.2354 54.4937 -64.5743 67.7665 -56.2314 -173.2084 -166.8449 69.1572 -47.8197 55.144 -64.9347 176.3261 -163.7103 76.211 -42.5282 -55.0985 -174.6357 65.7468 164.0204 44.4832 -75.1343 54.667 -126.7436 -166.619 11.9704 -56.4088 64.1605 -176.76 66.0077 -173.4231 -54.3435 -176.2373 -55.668 63.4116 56.9592 176.6239 -65.5204 176.701 -63.6342 54.2214 -65.9721 53.6926 171.5483 -132.1431 48.999 -6.6339 174.5082 109.9014 -68.9565 0.4157 -178.1242 -178.2443 3.2158 179.663 1.6478 -1.6944 -179.7097 179.1124 0.3093 -2.2798 178.9171 -0.7939 -179.5741 177.2346 -1.5457 -177.7848 1.9762 1.0144 -179.2246 -0.3029 -179.5804 178.4535 -0.824 1.8231 -178.9032 -179.4069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:16,17,12,14,15,11,13,8,4,5,6,7,9,10,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3/rA:37ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s1s9;s9;s8;s10;s11;s13s14;s12;s1;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.196978 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0.51768 0.25692 0.51905 0.26117 -1.0945 0.4413 -1.8060 2.1573 -99.8599 -97.8042 -102.6582 3.0956 1.3419 1.7620 0.2475 2.3032 -2.5507 3.0956 1.3419 1.7620 47.3675 16.7924 10.7533 14.9648 -9.2372 0.5041 -11.2017 -1.3908 -9.4168 9.9773 -5756.7168 -1044.7286 -397.1783 87.9252 47.0918 -9.7363 24.1174 -33.1015 4.1985 -1151.7751 -1066.7588 -245.9999 7.6375 0.0006 -18.9288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,17,12,14,15,11,13,8,4,5,6,7,9,10,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3/rA:37ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s1s9;s9;s8;s10;s11;s13s14;s12;s1;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.189757 0.000000 2.918740 2.897194 0.000000 4.028976 1.483311 2.489257 0.000000 5.119134 1.480433 2.476996 2.428594 0.000000 3.002298 2.480513 1.491921 1.535023 2.882593 0.000000 4.374811 2.485611 1.478296 2.892165 1.538984 2.460109 0.000000 6.383505 1.484747 4.312579 2.474368 2.466158 3.822683 3.823145 0.000000 2.499200 4.304643 1.424064 3.791722 3.787716 2.492208 2.488610 5.734730 0.000000 1.423680 5.253059 2.488518 4.387966 4.917846 3.082705 3.809423 6.611728 1.436238 0.000000 3.764900 5.136131 2.493657 4.930578 4.401332 3.654550 2.890720 6.581372 1.425317 2.439066 0.000000 7.057469 2.487442 5.256710 3.051403 3.801300 4.388975 4.950928 1.515107 6.633340 7.404049 7.528216 0.000000 2.414103 6.607365 3.778291 5.774694 6.200166 4.407366 4.958945 7.993575 2.477429 1.407769 2.812226 8.772261 0.000000 4.239569 6.522453 3.787159 6.204772 5.801712 4.835876 4.298692 7.974536 2.476883 2.817537 1.411816 8.887348 2.433953 0.000000 3.725510 7.165204 4.299157 6.568949 6.586469 5.148357 5.170580 8.607354 2.875197 2.453048 2.451358 9.449542 1.413629 1.412170 0.000000 7.693302 3.646533 6.272873 3.875384 4.935581 5.297720 6.130309 2.546977 7.634235 8.242242 8.646738 1.356089 9.622034 9.979659 10.425504 0.000000 1.479369 5.106627 3.198183 4.022466 4.890833 3.470981 4.463654 6.099440 3.147915 2.434780 4.422790 6.940418 3.428752 5.030780 4.642351 7.471520 0.000000 3.754603 2.755973 2.141101 2.168139 3.312060 1.113603 2.757474 4.101457 2.903357 3.613584 3.765126 4.433777 4.772159 4.905829 5.330286 5.440323 4.470629 0.000000 2.217517 3.434447 2.120713 2.176286 3.865016 1.101321 3.401383 4.639814 2.646856 2.676278 3.961524 5.073577 3.949880 4.922803 4.925086 5.789159 2.899900 1.799561 0.000000 4.726906 3.429635 2.115010 3.869961 2.165263 3.408820 1.104791 4.623063 2.663095 3.984605 2.702307 5.880049 4.965734 4.009055 4.991181 7.042532 4.679269 3.771861 4.218635 0.000000 4.999232 2.772494 2.153118 3.342479 2.170999 2.788201 1.115629 4.107840 2.918967 4.302395 2.994880 5.028918 5.330020 4.355915 5.366285 6.305803 5.336556 2.620417 3.789802 1.800659 0.000000 3.819548 2.156380 2.788124 1.121208 2.725346 2.178800 3.322651 2.788862 4.014670 4.405986 5.264691 3.538537 5.807618 6.485672 6.726093 4.106039 3.429515 3.094207 2.476313 4.100280 4.043206 0.000000 4.568710 2.116035 3.439766 1.104447 3.382911 2.168734 3.885104 2.675054 4.631638 5.081731 5.781596 2.655839 6.423881 7.001249 7.283519 3.275015 4.684789 2.464526 2.529570 4.913726 4.148226 1.797981 0.000000 6.178387 2.115806 3.424590 3.385822 1.106433 3.877391 2.166879 2.665979 4.625346 5.862694 4.984732 3.998920 7.077494 6.372120 7.309562 5.192324 5.948129 4.116906 4.909129 2.509801 2.450022 3.735362 4.213114 0.000000 4.995438 2.161151 2.768250 2.729488 1.121073 3.310394 2.174249 2.793478 4.000146 4.947372 4.736650 4.242116 6.239117 6.070381 6.732063 5.173246 4.450215 4.014464 4.096739 2.446986 3.090169 2.545479 3.738164 1.801529 0.000000 6.363893 2.174110 4.607799 2.750556 2.842677 4.202228 4.270213 1.120345 6.013326 6.750528 6.970771 2.166307 8.151113 8.336625 8.869299 2.671948 5.836827 4.722230 4.865380 4.943984 4.791538 2.596288 3.009705 3.158889 2.711927 0.000000 7.180359 2.096577 4.824785 3.401109 2.586582 4.576680 4.006269 1.109830 6.218642 7.247044 6.875369 2.146435 8.592447 8.286912 9.065042 3.185545 6.879109 4.758532 5.500801 4.657826 4.180122 3.738110 3.706028 2.301446 2.990037 1.791379 0.000000 4.670001 4.912081 2.733689 5.025102 4.055369 3.919664 2.538966 6.313030 2.183009 3.438448 1.094212 7.300395 3.905949 2.163449 3.432622 8.508943 5.205552 3.889323 4.482390 2.231190 2.396116 5.468792 5.900398 4.419074 4.537375 6.802360 6.441784 0.000000 7.291260 2.739360 5.363061 3.366766 4.073891 4.434535 5.002855 2.214120 6.667773 7.508067 7.444250 1.099895 8.819112 8.778563 9.400603 2.133795 7.382995 4.200985 5.174428 5.988385 4.837889 4.119695 2.897316 4.188149 4.750678 3.121646 2.605532 7.151952 0.000000 2.579802 7.366676 4.634816 6.383766 7.057275 5.079298 5.914018 8.699287 3.450901 2.147831 3.906845 9.411196 1.095225 3.439820 2.194840 10.155701 3.564381 5.493593 4.424785 5.959507 6.331804 6.317056 6.940204 7.991000 7.016972 8.780289 9.377792 5.000736 9.500810 0.000000 5.335414 7.246854 4.662073 7.083931 6.441600 5.746232 4.920028 8.686221 3.460342 3.913389 2.170411 9.618643 3.432040 1.095929 2.179766 10.771973 6.091413 5.708905 5.927447 4.508286 4.831607 7.420600 7.889520 6.866600 6.767775 9.106230 8.891253 2.476674 9.447622 4.357336 0.000000 4.594737 8.256579 5.393975 7.643815 7.668595 6.208669 6.238690 9.701323 3.970076 3.443799 3.447033 10.528440 2.181288 2.185381 1.094931 11.497103 5.507914 6.349613 5.926886 6.007207 6.392823 7.788784 8.329304 8.367218 7.802080 9.960121 10.153679 4.338360 10.458668 2.538548 2.523549 0.000000 8.394687 4.532689 7.091327 4.674367 5.893025 5.991005 6.999143 3.543939 8.409012 8.973284 9.415438 2.144344 10.323109 10.720877 11.138206 1.095765 8.282250 5.999020 6.414439 7.960364 7.068465 4.995002 3.900070 6.130344 6.210808 3.765097 4.108936 9.285393 2.485502 10.822734 11.509031 12.192071 0.000000 7.736428 4.005437 6.505622 4.123539 5.133661 5.629215 6.420434 2.815505 7.870512 8.394245 8.955719 2.145497 9.790568 10.281726 10.666241 1.097640 7.316362 5.968324 6.038786 7.247554 6.767883 4.052387 3.651852 5.439816 5.132322 2.476423 3.472760 8.874803 3.119463 10.271563 11.114908 11.739461 1.868008 0.000000 2.139019 4.212799 2.548928 3.314733 3.876501 2.987076 3.612981 5.173381 2.892803 2.719661 4.163706 6.152688 3.926465 5.027670 4.948655 6.759564 1.105948 4.062917 2.758369 3.826624 4.582784 2.664186 4.139715 4.914687 3.359017 4.896737 5.885025 4.755094 6.639530 4.315912 6.038159 5.915416 7.646441 6.598390 0.000000 2.068111 5.427783 3.979772 4.192938 5.448189 3.896446 5.242458 6.244060 4.104187 3.334392 5.439806 6.930249 4.269754 6.051950 5.576402 7.268399 1.101188 4.899827 3.175982 5.578456 6.099863 3.470248 4.650033 6.528909 4.966857 5.873276 7.127385 6.208423 7.447808 4.210021 7.128160 6.392457 8.021223 7.027160 1.814046 0.000000 2.130060 5.991527 3.882670 5.029049 5.567732 4.428205 5.042656 6.983591 3.558113 2.732022 4.612301 7.926671 3.359373 4.995403 4.485619 8.473560 1.106968 5.395397 3.915981 5.030102 5.951395 4.406051 5.756439 6.560758 5.030573 6.671628 7.684830 5.448043 8.388861 3.378954 6.001659 5.228141 9.319430 8.266931 1.810868 1.807687 0.000000 1.0804163 0.2248835 0.2001771 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= 203 203 204 204 205 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9166 LenP2D= 29821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.41D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -728.892349862337 -728.981717516080 -0.089367653743 -729.126930894131 -0.145213378051 -729.139890763683 -0.012959869552 -729.154743674765 -0.014852911082 -729.155250970258 -0.000507295493 -729.155271092111 -0.000020121852 -729.155276145948 -0.000005053837 -729.155123604685 0.000152541263 -729.155123546774 0.000000057910 -729.155124051418 -0.000000504644 -729.155124180002 -0.000000128584 -729.155124187382 -0.000000007380 -729.155124187609 -0.000000000227 -729.155124187665 -0.000000000056 -729.155124187678 -0.000000000013 -729.155124188 16 7.258381755437e+02 -4.116078711824e+03 1.451437278403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30590893e-01 1.73632405e-01 -7.10524407e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002552206 -0.005245746 0.007049121 -0.001738432 -0.005661144 -0.017908061 -0.000241387 0.012033839 0.014133400 -0.001632472 0.007346294 0.012645561 0.000082144 0.006755413 0.011852031 -0.001752476 -0.013780708 -0.003897379 0.001393733 -0.006502596 -0.009406788 0.006567425 0.012503742 0.005154551 -0.008676595 -0.006292799 -0.009467839 0.006288167 0.000580304 0.008267607 -0.004048915 0.006765097 -0.002274462 0.014348751 0.006830340 -0.004577935 0.001802732 -0.000190644 0.001860014 0.004370694 0.009603944 0.001197909 0.012493887 0.000276585 0.000768810 -0.019807436 -0.013060418 0.006731939 -0.006509374 -0.008115649 0.004086710 -0.000340251 0.003146296 -0.001681665 -0.003409065 0.007738909 -0.002723712 -0.001235968 -0.002316319 0.002518390 -0.000858611 -0.001318777 0.001534604 0.000214723 0.000002458 -0.004983089 0.001649923 0.002045793 -0.002734579 0.000725807 -0.002210121 0.001413706 0.000870220 -0.003897393 -0.001535199 0.000256413 -0.002740928 -0.001177166 0.004832797 -0.001670942 0.001422897 -0.002971837 0.003040941 -0.000822790 -0.000570025 0.001774449 0.003059310 0.000085579 -0.003954624 0.000529447 0.002025378 0.004132463 0.000717989 0.005374406 0.000516991 0.000527717 -0.004638262 0.000355066 0.011583477 0.000532845 -0.003720804 -0.013682917 -0.004271309 0.002790126 -0.004621349 -0.003430766 -0.005551532 -0.007543315 0.004769763 -0.002007905 -0.008016945 0.019807436 0.006240254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.164830170635 -729.164847061797 -0.000016891162 -729.164846818629 0.000000243168 -729.164847216724 -0.000000398095 -729.164847226549 -0.000000009825 -729.164847230209 -0.000000003659 -729.164847230516 -0.000000000307 -729.164847230536 -0.000000000020 -729.164847230535 0.000000000000 -729.164847231 9 7.254185638211e+02 -4.106863903873e+03 1.447042496710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13234 0.85942 0.93979 0.92058 1.27629 1.08501 1.06312 0.41624 0.30939 0.31021 1.15942 0.83087 0.83305 0.74894 0.89081 1.01294 1.10303 0.05950 0.15432 0.28384 1.15922 0.83099 0.81336 0.77149 0.92147 1.02762 1.10838 0.07615 0.17301 0.30375 1.17432 0.81414 0.73106 0.63532 0.88496 0.82405 0.92836 0.07151 0.10532 0.19875 1.17432 0.81413 0.72985 0.64194 0.86510 0.91107 0.85739 0.06794 0.16847 0.14820 1.17430 0.81413 0.72968 0.65907 0.86242 0.92973 0.84893 0.06855 0.19697 0.13184 1.17430 0.81416 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0.51030 0.30135 0.51176 0.27637 0.51866 0.23730 0.51308 0.24992 0.51205 0.24228 0.51654 0.26277 0.51593 0.25757 0.51269 0.26919 0.51257 0.26868 0.50946 0.24967 0.51449 0.25860 0.51291 0.26782 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.312388 -0.076707 -0.185444 -0.367780 -0.378415 -0.415633 -0.407741 -0.413391 0.337262 0.172131 -0.352553 -0.057540 -0.347373 -0.259304 -0.236241 -0.578042 -0.527057 0.217258 0.267511 0.220379 0.203842 0.182415 0.228634 0.207846 0.180305 0.188351 0.211872 0.244040 0.237000 0.245664 0.220689 0.226507 0.218118 0.218746 0.240871 0.226904 0.219263 0.00000 -5.81695157e-01 2.32244378e-01 -7.24608943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4785 0.5903 -1.8418 2.4345 -100.5181 -97.6389 -102.8660 3.0958 0.0211 1.8368 -0.1771 2.7021 -2.5250 3.0958 0.0211 1.8368 50.1735 18.3868 7.8306 8.7453 -6.1479 10.0125 -11.1834 -1.8846 -11.9897 7.6843 -5831.4275 -1071.2013 -404.4149 63.9275 -11.6377 -13.2384 34.0923 -38.9747 14.7791 -1128.0454 -1066.9642 -248.0378 4.2986 -3.9676 -26.1367 0 -729.1648472 3.733E-9 2.246E-5 -0.1316982,2.0089545,-1.8772563,2.3016459,0.0156666,1.3656472 C01 [X(C14H20N2O1)] -0.5816952 0.2322444 -0.7246089 @ 0.000015550 0.000028880 0.000021064 0.000015414 0.000003425 0.000015450 -0.000005556 0.000021697 -0.000039624 0.000012390 0.000011805 0.000006519 -0.000021758 -0.000001613 0.000011609 -0.000002888 -0.000018752 0.000068043 0.000012501 -0.000001259 0.000023491 -0.000001108 -0.000006168 0.000016282 0.000058681 0.000076880 -0.000019902 -0.000028767 -0.000058481 -0.000031048 -0.000055310 -0.000016507 0.000006973 0.000016705 0.000007629 -0.000036021 -0.000019185 -0.000004727 0.000019396 0.000033698 -0.000022402 0.000005571 -0.000038700 0.000029820 -0.000008076 -0.000061789 -0.000065240 0.000001131 -0.000031124 0.000016244 -0.000042600 0.000004475 0.000003004 -0.000022544 0.000014224 -0.000017519 -0.000024438 0.000009234 -0.000003150 0.000002983 -0.000003969 0.000007745 0.000001888 0.000006987 -0.000013657 0.000000862 -0.000001891 -0.000005762 -0.000011394 -0.000004489 -0.000001464 -0.000002649 -0.000003208 -0.000007968 -0.000003495 -0.000003321 -0.000010100 -0.000009996 0.000000516 0.000000276 0.000005208 -0.000004575 -0.000007537 -0.000003900 -0.000009307 -0.000003786 0.000011368 0.000007817 0.000011149 -0.000002675 0.000001176 -0.000007744 -0.000001551 -0.000004943 -0.000000657 0.000001835 0.000033808 0.000036610 -0.000008414 0.000027619 0.000032660 0.000012344 0.000019105 -0.000012117 0.000012864 0.000015503 0.000001985 0.000007963 -0.000003519 -0.000003202 0.000015482 212.16259999999988 AuxInfo=1/0/N:16,17,12,14,15,11,13,8,4,5,6,7,9,10,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3/rA:37ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s1s9;s9;s8;s10;s11;s13s14;s12;s1;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000233225 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:16,17,12,14,15,11,13,8,4,5,6,7,9,10,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3/rA:37ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s1s9;s9;s8;s10;s11;s13s14;s12;s1;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14501.inp" -scrdir="/scratch/" chk=000233225-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 000233225 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000070 0.000027 0.010871 0.003745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.226738e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.2380423076 210 488 210 63 63 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 37 37 37 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 0 212.16259999999988 AuxInfo=1/0/N:16,17,12,14,15,11,13,8,4,5,6,7,9,10,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3/rA:37ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s1s9;s9;s8;s10;s11;s13s14;s12;s1;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.189756 0.000000 2.918740 2.897194 0.000000 4.028975 1.483311 2.489256 0.000000 5.119133 1.480432 2.476996 2.428594 0.000000 3.002297 2.480513 1.491920 1.535022 2.882592 0.000000 4.374810 2.485611 1.478296 2.892164 1.538984 2.460108 0.000000 6.383505 1.484748 4.312579 2.474369 2.466158 3.822683 3.823145 0.000000 2.499200 4.304643 1.424065 3.791722 3.787716 2.492208 2.488610 5.734731 0.000000 1.423680 5.253059 2.488518 4.387965 4.917847 3.082705 3.809423 6.611728 1.436238 0.000000 3.764900 5.136131 2.493658 4.930577 4.401332 3.654549 2.890720 6.581372 1.425317 2.439067 0.000000 7.057469 2.487442 5.256710 3.051403 3.801299 4.388976 4.950928 1.515106 6.633340 7.404049 7.528216 0.000000 2.414104 6.607365 3.778292 5.774694 6.200166 4.407365 4.958945 7.993576 2.477428 1.407769 2.812226 8.772261 0.000000 4.239568 6.522452 3.787159 6.204771 5.801711 4.835875 4.298692 7.974536 2.476883 2.817537 1.411816 8.887347 2.433952 0.000000 3.725510 7.165203 4.299157 6.568948 6.586468 5.148356 5.170579 8.607354 2.875196 2.453047 2.451358 9.449542 1.413628 1.412170 0.000000 7.693302 3.646533 6.272873 3.875384 4.935581 5.297720 6.130310 2.546977 7.634235 8.242242 8.646738 1.356089 9.622035 9.979658 10.425503 0.000000 1.479369 5.106627 3.198183 4.022466 4.890834 3.470981 4.463655 6.099441 3.147915 2.434780 4.422790 6.940419 3.428752 5.030779 4.642351 7.471520 0.000000 3.754603 2.755973 2.141101 2.168138 3.312059 1.113603 2.757474 4.101458 2.903357 3.613584 3.765126 4.433777 4.772159 4.905829 5.330285 5.440323 4.470630 0.000000 2.217518 3.434446 2.120713 2.176285 3.865016 1.101320 3.401383 4.639814 2.646856 2.676279 3.961524 5.073576 3.949881 4.922803 4.925086 5.789159 2.899901 1.799561 0.000000 4.726906 3.429634 2.115010 3.869960 2.165263 3.408819 1.104790 4.623063 2.663095 3.984606 2.702307 5.880048 4.965734 4.009055 4.991181 7.042532 4.679269 3.771860 4.218634 0.000000 4.999232 2.772494 2.153118 3.342478 2.170999 2.788201 1.115629 4.107840 2.918968 4.302395 2.994880 5.028917 5.330021 4.355915 5.366286 6.305802 5.336556 2.620416 3.789801 1.800658 0.000000 3.819547 2.156379 2.788123 1.121209 2.725345 2.178800 3.322651 2.788862 4.014670 4.405986 5.264690 3.538537 5.807618 6.485672 6.726093 4.106040 3.429515 3.094208 2.476313 4.100280 4.043205 0.000000 4.568710 2.116036 3.439766 1.104447 3.382912 2.168735 3.885104 2.675055 4.631638 5.081731 5.781596 2.655840 6.423882 7.001249 7.283519 3.275016 4.684789 2.464526 2.529569 4.913726 4.148225 1.797982 0.000000 6.178387 2.115806 3.424590 3.385822 1.106433 3.877390 2.166879 2.665979 4.625346 5.862694 4.984732 3.998920 7.077494 6.372119 7.309562 5.192324 5.948129 4.116905 4.909129 2.509800 2.450022 3.735362 4.213114 0.000000 4.995438 2.161150 2.768249 2.729488 1.121073 3.310393 2.174249 2.793478 4.000147 4.947372 4.736650 4.242115 6.239117 6.070380 6.732063 5.173246 4.450216 4.014463 4.096739 2.446985 3.090168 2.545478 3.738164 1.801528 0.000000 6.363893 2.174110 4.607799 2.750557 2.842677 4.202229 4.270214 1.120345 6.013327 6.750529 6.970771 2.166307 8.151114 8.336625 8.869298 2.671948 5.836828 4.722231 4.865381 4.943984 4.791537 2.596288 3.009706 3.158889 2.711927 0.000000 7.180359 2.096577 4.824785 3.401109 2.586582 4.576680 4.006269 1.109831 6.218642 7.247045 6.875369 2.146435 8.592448 8.286912 9.065042 3.185545 6.879109 4.758532 5.500801 4.657826 4.180121 3.738111 3.706029 2.301446 2.990036 1.791379 0.000000 4.670001 4.912081 2.733689 5.025101 4.055369 3.919664 2.538966 6.313031 2.183009 3.438448 1.094212 7.300395 3.905949 2.163448 3.432622 8.508943 5.205552 3.889323 4.482390 2.231190 2.396117 5.468792 5.900398 4.419074 4.537375 6.802360 6.441784 0.000000 7.291260 2.739361 5.363061 3.366766 4.073891 4.434535 5.002855 2.214120 6.667773 7.508067 7.444250 1.099896 8.819112 8.778563 9.400603 2.133795 7.382996 4.200985 5.174428 5.988385 4.837889 4.119695 2.897316 4.188149 4.750678 3.121647 2.605532 7.151952 0.000000 2.579802 7.366675 4.634816 6.383765 7.057275 5.079297 5.914017 8.699287 3.450900 2.147831 3.906845 9.411195 1.095225 3.439820 2.194839 10.155701 3.564381 5.493593 4.424785 5.959507 6.331804 6.317056 6.940203 7.990999 7.016972 8.780289 9.377792 5.000735 9.500809 0.000000 5.335414 7.246854 4.662074 7.083930 6.441600 5.746232 4.920028 8.686221 3.460341 3.913389 2.170411 9.618643 3.432039 1.095930 2.179766 10.771973 6.091413 5.708904 5.927447 4.508287 4.831607 7.420600 7.889520 6.866600 6.767775 9.106230 8.891253 2.476674 9.447622 4.357335 0.000000 4.594738 8.256579 5.393975 7.643815 7.668595 6.208669 6.238690 9.701323 3.970076 3.443799 3.447033 10.528440 2.181288 2.185381 1.094932 11.497103 5.507914 6.349614 5.926887 6.007208 6.392823 7.788784 8.329305 8.367218 7.802080 9.960121 10.153679 4.338360 10.458668 2.538548 2.523549 0.000000 8.394686 4.532689 7.091326 4.674367 5.893024 5.991005 6.999143 3.543938 8.409012 8.973283 9.415438 2.144343 10.323109 10.720876 11.138205 1.095765 8.282250 5.999020 6.414439 7.960363 7.068463 4.995002 3.900070 6.130344 6.210807 3.765097 4.108935 9.285392 2.485501 10.822733 11.509030 12.192071 0.000000 7.736427 4.005437 6.505622 4.123539 5.133660 5.629215 6.420434 2.815505 7.870512 8.394245 8.955718 2.145497 9.790567 10.281725 10.666240 1.097640 7.316362 5.968324 6.038785 7.247553 6.767882 4.052387 3.651851 5.439816 5.132321 2.476423 3.472760 8.874803 3.119463 10.271562 11.114908 11.739461 1.868008 0.000000 2.139019 4.212798 2.548928 3.314733 3.876500 2.987075 3.612980 5.173381 2.892803 2.719662 4.163706 6.152688 3.926465 5.027669 4.948654 6.759565 1.105948 4.062917 2.758369 3.826624 4.582784 2.664185 4.139715 4.914686 3.359017 4.896738 5.885025 4.755094 6.639530 4.315912 6.038159 5.915416 7.646440 6.598390 0.000000 2.068111 5.427782 3.979772 4.192938 5.448189 3.896446 5.242458 6.244061 4.104187 3.334392 5.439806 6.930249 4.269754 6.051950 5.576401 7.268400 1.101188 4.899827 3.175983 5.578456 6.099862 3.470248 4.650033 6.528909 4.966857 5.873276 7.127385 6.208423 7.447809 4.210021 7.128160 6.392458 8.021223 7.027160 1.814046 0.000000 2.130059 5.991527 3.882670 5.029049 5.567732 4.428205 5.042656 6.983592 3.558113 2.732022 4.612301 7.926671 3.359374 4.995403 4.485618 8.473560 1.106968 5.395397 3.915981 5.030102 5.951395 4.406051 5.756439 6.560758 5.030574 6.671629 7.684830 5.448043 8.388861 3.378954 6.001659 5.228141 9.319429 8.266930 1.810868 1.807686 0.000000 C14H20N2O 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 0 212.16259999999988 AuxInfo=1/0/N:16,17,12,14,15,11,13,8,4,5,6,7,9,10,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3/rA:37ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s1s9;s9;s8;s10;s11;s13s14;s12;s1;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0804164 0.2248836 0.2001771 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= 10153 NPrTT= 51138 LenC2= 9166 LenP2D= 29821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.41D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -728.913735303636 -728.995151850248 -0.081416546612 -729.132851085387 -0.137699235139 -729.148173436844 -0.015322351457 -729.164131248384 -0.015957811540 -729.164858396287 -0.000727147902 -729.164882907982 -0.000024511695 -729.164890777689 -0.000007869707 -729.164850164816 0.000040612873 -729.164849966292 0.000000198524 -729.164850659544 -0.000000693252 -729.164850780939 -0.000000121395 -729.164850793342 -0.000000012403 -729.164850793547 -0.000000000205 -729.164850793660 -0.000000000114 -729.164850793673 -0.000000000013 -729.164850794 16 7.254185392719e+02 -4.106863974063e+03 1.447042541690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140803. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 3.61D+02 1.15D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 9.56D+01 1.81D+00. 111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 3.56D-01 6.00D-02. 111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 9.13D-05 7.30D-04. 57 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 1.61D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 1.14D-12 1.14D-07. 1 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 5.86D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 505 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.432 -17.582 165.385 -5.762 0.354 111.061 362.751 -34.505 321.259 -17.292 -0.666 184.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2631.300S 2017-12-14T17:27:49.000+01:00 -18.76958 -14.00830 -13.99226 -9.94651 -9.93766 -9.93286 -9.92629 -9.92596 -9.92339 -9.91593 -9.91577 -9.90747 -9.89765 -9.89663 -9.89640 -9.89604 -9.89442 -0.94258 -0.86766 -0.83293 -0.75973 -0.71206 -0.69442 -0.67529 -0.67056 -0.63469 -0.61249 -0.58750 -0.58016 -0.53999 -0.52334 -0.50010 -0.49594 -0.47392 -0.44603 -0.43175 -0.42758 -0.41989 -0.40950 -0.40547 -0.39883 -0.39177 -0.38448 -0.38247 -0.37687 -0.37055 -0.35699 -0.34721 -0.33309 -0.32764 -0.31616 -0.31286 -0.30895 -0.30536 -0.30087 -0.29320 -0.28104 -0.23991 -0.23146 -0.22143 -0.20032 -0.17064 -0.16327 -0.03037 -0.02720 -0.02274 0.05103 0.07579 0.08511 0.09314 0.09660 0.10646 0.10722 0.11035 0.12302 0.12755 0.13274 0.13741 0.13927 0.14168 0.14856 0.15353 0.15786 0.16262 0.16531 0.17348 0.17612 0.17880 0.18179 0.18559 0.19114 0.19347 0.20564 0.20929 0.21674 0.22289 0.22583 0.23189 0.24170 0.25421 0.26467 0.27035 0.27696 0.28129 0.28779 0.29573 0.29962 0.31046 0.31469 0.32022 0.32968 0.33756 0.34228 0.35255 0.35694 0.36462 0.36908 0.37101 0.37287 0.38192 0.39326 0.39403 0.40461 0.41131 0.41618 0.42879 0.43008 0.44238 0.44828 0.46374 0.47271 0.48001 0.49134 0.50201 0.51804 0.52219 0.54663 0.55291 0.56921 0.59402 0.60321 0.61497 0.62673 0.63804 0.65483 0.66452 0.69141 0.70089 0.72945 0.78774 0.79908 0.80960 0.84028 0.85088 0.85891 0.86889 0.89775 0.91190 0.91954 0.93500 0.94351 0.95509 0.96827 0.97983 0.98865 1.01428 1.02412 1.03081 1.05573 1.06922 1.07813 1.09317 1.11248 1.13037 1.13828 1.15020 1.15731 1.17843 1.18520 1.18944 1.20546 1.22204 1.24016 1.25586 1.27507 1.30337 1.34208 1.37731 1.47192 1.52728 1.55819 1.59849 1.74959 22.31244 22.41590 22.52691 22.53433 22.55685 22.58162 22.59520 22.60633 22.64014 22.66747 22.68295 22.68456 22.68701 22.78588 31.53615 31.58813 41.56766 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.312384 -0.076692 -0.185451 -0.367731 -0.378504 -0.415795 -0.407687 -0.413404 0.337309 0.172115 -0.352532 -0.057523 -0.347383 -0.259289 -0.236253 -0.578050 -0.527055 0.217299 0.267537 0.220368 0.203837 0.182418 0.228627 0.207865 0.180325 0.188356 0.211875 0.244042 0.236991 0.245672 0.220679 0.226513 0.218122 0.218748 0.240856 0.226909 0.219267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.312384 -0.076692 -0.185451 0.043315 0.009687 0.069041 0.016518 -0.013173 0.337309 0.172115 -0.108491 0.179468 -0.101711 -0.038610 -0.009740 -0.141180 0.159978 0.00000 -5.82297576e-01 -2.56930046e-01 7.15743244e-01 2.34432276e+02 -1.75822529e+01 1.65384698e+02 -5.76202124e+00 3.54118195e-01 1.11060532e+02 -7.9187 -0.0009 -0.0006 -0.0005 5.2954 6.3811 35.0170 59.7305 67.8904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9704 59.7013 67.8874 84.9204 98.9283 110.9088 128.6220 151.5943 172.3369 215.4572 229.8637 246.1587 268.5537 307.1087 328.9708 352.4119 373.4924 395.4504 412.7470 467.8748 481.8496 491.6227 528.1430 547.4622 575.2469 611.8716 644.5435 697.9219 743.9488 753.8919 768.1460 783.4655 846.4539 853.4603 908.3500 918.6357 923.8004 932.2535 949.8698 950.6840 967.0494 991.9976 1008.3401 1019.0754 1041.3092 1056.8313 1057.1274 1090.1414 1096.9250 1113.6069 1131.1157 1136.7377 1150.5044 1153.2242 1166.1332 1176.5932 1182.3051 1204.2007 1229.9695 1243.1782 1266.0946 1274.0225 1285.9589 1297.4346 1328.7746 1342.6522 1349.9174 1357.6408 1371.9504 1380.3693 1384.8839 1417.3857 1428.3133 1442.1109 1450.8656 1455.3130 1456.0578 1459.2761 1466.2729 1472.2124 1481.7625 1487.8035 1570.8753 1607.9184 1659.4548 2841.1572 2845.3873 2859.9052 2902.4264 2925.1492 2963.1572 2984.1138 3025.1295 3045.8614 3047.8784 3055.8717 3080.5141 3084.7376 3104.6229 3112.4256 3127.5125 3143.5447 3156.4424 3168.8935 3195.3439 4.3996 3.0848 3.4083 2.9784 2.7728 3.3712 2.6086 2.7334 1.1768 3.6469 3.4138 3.6656 2.0585 2.5213 3.7012 3.3028 2.8147 2.3330 2.4163 3.4886 3.2177 3.4347 2.8507 4.2770 3.5696 2.9509 1.7824 3.4737 3.6135 1.3463 4.3192 3.1057 1.5202 1.5025 2.0805 1.9999 2.4808 1.4683 5.1788 1.4216 1.3136 1.6805 2.2738 1.3027 2.1060 2.0966 1.8911 2.2291 2.0246 1.2601 2.6212 2.1360 1.4904 2.4519 1.3282 2.0767 2.2173 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