Gaussian 09 GINC-KIMIK2068 CBGUSER 000231396 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:14,15,12,8,9,16,13,11,10,5,7,6,4,2,3,1/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:36OOOCCC3C3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s6;s7;s7;s10;s8;s9;s11s13;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14088.inp" -scrdir="/scratch/" chk=000231396.chk nprocshared=4 mem=3GB #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 000231396 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 16 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 5 6 4 8 4 9 5 17 18 19 7 10 11 12 14 20 21 15 22 23 13 24 16 25 26 27 28 16 29 30 31 32 33 34 35 36 1.4554 1.3823 1.4183 1.457 1.4277 1.4585 1.5384 1.112 1.1024 1.1059 1.4222 1.3956 1.3938 1.4911 1.5173 1.1049 1.1032 1.5166 1.1046 1.1036 1.4025 1.0841 1.4044 1.0896 1.0965 1.1001 1.102 1.3923 1.089 1.095 1.0996 1.0972 1.0952 1.0994 1.0975 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 2 2 2 3 3 5 1 1 1 4 4 18 1 1 7 6 6 11 2 2 2 14 14 20 3 3 3 15 15 22 6 6 13 7 7 16 7 7 7 26 26 27 10 10 16 8 8 8 30 30 31 9 9 9 33 33 34 11 11 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 6 8 9 3 5 17 5 17 17 4 18 19 18 19 19 7 10 10 11 12 12 14 20 21 20 21 21 15 22 23 22 23 23 13 24 24 16 25 25 26 27 28 27 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 36 36 117.6704 117.0935 114.8959 109.4612 113.9495 102.9077 103.9046 113.2267 113.6339 102.288 108.9201 109.7133 112.3188 111.7316 111.4422 112.9531 125.0607 121.9861 117.728 120.4026 121.8671 104.3604 109.2672 106.9816 112.8762 112.5328 110.4378 104.1115 108.6809 107.6243 112.9957 112.7542 110.2847 118.6273 121.7446 119.6277 120.9621 119.6241 119.4139 112.4574 110.7429 111.3297 107.7994 107.4876 106.7687 120.5334 119.2694 120.1971 111.4931 110.8066 111.4604 108.0852 108.2666 106.5299 111.4502 110.9234 111.3658 108.0883 108.2565 106.5607 120.1628 119.5524 120.2848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 8 8 8 4 4 4 9 9 9 4 4 4 2 2 2 3 3 3 17 17 17 1 1 10 10 1 1 7 7 6 6 12 12 6 6 6 11 11 11 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 6 6 24 24 7 7 25 25 10 10 29 29 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 5 5 5 6 6 4 4 4 8 8 8 4 4 4 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 4 18 19 7 10 3 5 17 14 20 21 2 5 17 15 22 23 1 18 19 1 18 19 1 18 19 11 12 11 12 13 24 13 24 16 25 16 25 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 29 16 29 13 36 13 36 11 36 11 36 -176.7245 64.2287 -58.0013 -177.9919 1.9338 53.1598 -62.6783 173.8297 -156.0548 -35.0853 84.4869 66.378 -171.5489 -47.7928 -169.9607 -49.2823 70.1504 -121.2651 -4.6405 121.4474 119.6883 -123.6871 2.4008 -3.8025 112.8221 -121.0899 -179.8971 -0.4391 0.1746 179.6326 179.896 0.1076 -0.1847 -179.9731 -0.0767 179.9387 -179.5263 0.4892 151.4255 -87.8948 30.7303 -29.1394 91.5403 -149.8346 -172.2541 -51.8206 66.6311 69.2095 -170.357 -51.9053 -56.6201 63.8134 -177.7348 -175.6083 -55.1202 63.3854 66.6515 -172.8603 -54.3548 -59.25 61.2381 179.7437 0.0964 -179.9046 179.8894 -0.1116 -0.0056 -179.9919 179.9789 -0.0074 -0.0033 179.9829 179.9977 -0.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8277 LenP2D= 26456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00209 0.00334 0.00540 0.00682 0.00912 0.01006 0.01222 0.01364 0.01537 0.01916 0.01976 0.02066 0.02083 0.02098 0.02109 0.02119 0.02145 0.02155 0.05402 0.05421 0.05487 0.05544 0.05606 0.05712 0.05721 0.05731 0.05741 0.05785 0.05915 0.06717 0.07185 0.07332 0.09539 0.10914 0.11014 0.11124 0.13411 0.13485 0.13530 0.15050 0.15710 0.15964 0.15996 0.15999 0.16000 0.16001 0.16003 0.16006 0.16018 0.16043 0.16066 0.16148 0.17891 0.20424 0.21812 0.21930 0.22007 0.22304 0.22475 0.24233 0.24749 0.25024 0.25493 0.26180 0.28102 0.28824 0.30658 0.30867 0.32441 0.33031 0.33069 0.33175 0.33240 0.33321 0.33350 0.33408 0.33450 0.33662 0.33736 0.33811 0.33975 0.34049 0.34221 0.34248 0.34473 0.34851 0.34981 0.35234 0.35611 0.36938 0.37340 0.37905 0.39675 0.40764 0.41713 0.42884 0.44605 0.45807 0.46026 0.47496 0.48468 RFO step: Lambda=-8.03766225D-09. 1 2 0.00031249 0.00000005 0.00000004 0.00000000 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 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 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 2.76993 2.66202 2.76759 2.80386 2.73948 2.79909 2.89612 2.09359 2.09505 2.09339 2.69545 2.67413 2.66914 2.86236 2.88704 2.09293 2.09903 2.88588 2.09444 2.09918 2.67299 2.06744 2.67683 2.07260 2.08514 2.08885 2.08991 2.66465 2.07069 2.08925 2.08590 2.08581 2.08884 2.08538 2.08598 2.06947 2.05269 2.00510 1.98178 1.96126 1.96766 1.80354 1.86497 1.94433 1.92351 1.85703 1.92173 1.92817 1.91047 1.92539 1.92013 2.00381 2.16167 2.11770 2.05386 2.09603 2.13329 1.86616 1.90672 1.91356 1.94894 1.93136 1.89678 1.87222 1.90971 1.89856 1.94882 1.94128 1.89254 2.08616 2.11191 2.08511 2.12547 2.06833 2.08938 1.93693 1.93791 1.93998 1.89774 1.89391 1.85477 2.09821 2.08471 2.10027 1.92713 1.93065 1.92948 1.89332 1.89447 1.88769 1.92536 1.92922 1.93167 1.89434 1.89312 1.88907 2.08497 2.09669 2.10152 -3.12849 1.08599 -1.03843 3.11954 -0.02525 1.04889 -1.05996 -3.13631 -2.91214 -0.80035 1.27651 1.26761 -2.84865 -0.74681 -3.10356 -0.98659 1.07805 -2.69966 -0.62357 1.49165 1.42053 -2.78656 -0.67134 -0.69457 1.38152 -2.78645 3.13747 -0.00531 -0.00102 3.13938 -3.13692 0.00456 0.00128 -3.14043 -0.00030 3.13985 -3.14068 -0.00053 -3.10493 -0.99203 1.06880 0.03542 2.14833 -2.07403 -3.11318 -1.01719 1.07331 1.08525 -3.10194 -1.01144 -1.03011 1.06589 -3.12680 -3.12215 -1.02694 1.06577 1.06886 -3.11912 -1.02641 -1.04792 1.04728 3.13999 -0.00021 3.14138 3.14150 -0.00010 0.00134 3.14147 -3.13879 0.00134 -0.00108 -3.14120 3.14052 0.00040 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00003 -0.00001 2.76998 2.66194 2.76748 2.80380 2.73948 2.79905 2.89618 2.09360 2.09503 2.09338 2.69548 2.67413 2.66910 2.86238 2.88704 2.09294 2.09905 2.88589 2.09445 2.09919 2.67300 2.06746 2.67686 2.07260 2.08515 2.08886 2.08990 2.66464 2.07069 2.08925 2.08590 2.08582 2.08884 2.08538 2.08598 2.06947 2.05265 2.00515 1.98177 1.96130 1.96770 1.80358 1.86497 1.94429 1.92343 1.85699 1.92171 1.92812 1.91048 1.92544 1.92018 2.00384 2.16168 2.11766 2.05387 2.09599 2.13332 1.86616 1.90675 1.91359 1.94894 1.93136 1.89671 1.87223 1.90974 1.89860 1.94880 1.94128 1.89250 2.08619 2.11190 2.08509 2.12548 2.06834 2.08937 1.93693 1.93790 1.93998 1.89773 1.89393 1.85477 2.09820 2.08467 2.10031 1.92710 1.93066 1.92945 1.89334 1.89449 1.88770 1.92531 1.92922 1.93167 1.89436 1.89314 1.88909 2.08496 2.09666 2.10157 -3.12846 1.08603 -1.03840 3.11961 -0.02528 1.04876 -1.06015 -3.13644 -2.91204 -0.80023 1.27659 1.26754 -2.84863 -0.74692 -3.10393 -0.98697 1.07766 -2.69941 -0.62335 1.49197 1.42070 -2.78643 -0.67110 -0.69431 1.38175 -2.78611 3.13740 -0.00541 -0.00098 3.13939 -3.13685 0.00463 0.00124 -3.14046 -0.00030 3.13984 -3.14064 -0.00051 -3.10524 -0.99235 1.06847 0.03508 2.14797 -2.07439 -3.11348 -1.01747 1.07304 1.08491 -3.10225 -1.01175 -1.03036 1.06565 -3.12703 -3.12218 -1.02698 1.06575 1.06881 -3.11918 -1.02645 -1.04791 1.04729 3.14002 -0.00021 3.14139 3.14150 -0.00009 0.00130 3.14147 -3.13882 0.00135 -0.00104 -3.14120 3.14055 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001260 0.000312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296653e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 5 6 4 8 4 9 5 17 18 19 7 10 11 12 14 20 21 15 22 23 13 24 16 25 26 27 28 16 29 30 31 32 33 34 35 36 1.4658 1.4087 1.4645 1.4837 1.4497 1.4812 1.5326 1.1079 1.1087 1.1078 1.4264 1.4151 1.4124 1.5147 1.5278 1.1075 1.1108 1.5271 1.1083 1.1108 1.4145 1.094 1.4165 1.0968 1.1034 1.1054 1.1059 1.4101 1.0958 1.1056 1.1038 1.1038 1.1054 1.1035 1.1039 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 2 2 2 3 3 5 1 1 1 4 4 18 1 1 7 6 6 11 2 2 2 14 14 20 3 3 3 15 15 22 6 6 13 7 7 16 7 7 7 26 26 27 10 10 16 8 8 8 30 30 31 9 9 9 33 33 34 11 11 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 6 8 9 3 5 17 5 17 17 4 18 19 18 19 19 7 10 10 11 12 12 14 20 21 20 21 21 15 22 23 22 23 23 13 24 24 16 25 25 26 27 28 27 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 36 36 117.6105 114.8837 113.5474 112.3718 112.7383 103.3355 106.855 111.4019 110.2093 106.3999 110.1068 110.4762 109.4618 110.3166 110.0153 114.8097 123.8547 121.3353 117.6774 120.0939 122.2287 106.9228 109.2471 109.639 111.666 110.6586 108.6772 107.2703 109.4184 108.7797 111.6591 111.2274 108.4348 119.5284 121.0038 119.4678 121.7803 118.5067 119.7129 110.9778 111.0343 111.1529 108.7324 108.5128 106.2703 120.2183 119.4451 120.3366 110.4161 110.6181 110.5513 108.479 108.5453 108.1565 110.3151 110.5361 110.6764 108.5376 108.4681 108.2355 119.4602 120.1316 120.4082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 8 8 8 4 4 4 9 9 9 4 4 4 2 2 2 3 3 3 17 17 17 1 1 10 10 1 1 7 7 6 6 12 12 6 6 6 11 11 11 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 6 6 24 24 7 7 25 25 10 10 29 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 5 5 5 6 6 4 4 4 8 8 8 4 4 4 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 4 18 19 7 10 3 5 17 14 20 21 2 5 17 15 22 23 1 18 19 1 18 19 1 18 19 11 12 11 12 13 24 13 24 16 25 16 25 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 29 16 29 13 36 13 36 11 36 11 -179.2492 62.2225 -59.4974 178.7363 -1.4467 60.097 -60.7315 -179.6971 -166.8535 -45.8569 73.1387 72.6286 -163.2157 -42.7892 -177.8209 -56.5276 61.7679 -154.6794 -35.728 85.4652 81.3903 -159.6584 -38.4651 -39.7962 79.1552 -159.6516 179.7635 -0.3044 -0.0586 179.8735 -179.7322 0.2612 0.0733 -179.9332 -0.017 179.9003 -179.9475 -0.0301 -177.8996 -56.8389 61.2378 2.0293 123.09 -118.8333 -178.3724 -58.2805 61.4962 62.1802 -177.728 -57.9513 -59.0209 61.0709 -179.1524 -178.8859 -58.8394 61.0639 61.2414 -178.7122 -58.8089 -60.0417 60.0048 179.9081 -0.0118 179.9878 179.9947 -0.0057 0.077 179.9931 -179.8394 0.0767 -0.0617 -179.9776 179.9387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:14,15,12,8,9,16,13,11,10,5,7,6,4,2,3,1/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:36OOOCCC3C3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s6;s7;s7;s10;s8;s9;s11s13;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.389798 0.000000 3.270523 2.323564 0.000000 2.331923 1.418284 1.427656 0.000000 1.455443 2.479795 2.336720 1.538350 0.000000 1.382343 4.641793 4.451874 3.648566 2.428539 0.000000 2.338156 5.640003 5.502282 4.645167 3.684797 1.422221 0.000000 4.305105 1.456981 2.818069 2.452875 3.051097 5.377949 6.563727 0.000000 4.442208 2.905460 1.458484 2.432793 3.701709 5.706183 6.596130 3.454527 0.000000 2.464749 5.237424 4.967401 4.349004 2.863971 1.395596 2.464386 5.631746 6.358697 0.000000 3.618648 6.923186 6.745288 5.949980 4.835506 2.410434 1.393844 7.737714 7.897155 2.810455 0.000000 2.715958 5.624798 5.583626 4.665124 4.167427 2.528344 1.491100 6.792560 6.411660 3.821427 2.522049 0.000000 3.710897 6.614808 6.333773 5.735817 4.264639 2.406313 2.821041 6.987837 7.712855 1.402525 2.423957 4.311945 0.000000 5.621535 2.349839 3.959979 3.646131 4.488014 6.750816 7.848001 1.517343 4.122053 7.076555 9.056608 7.920803 8.417715 0.000000 5.530750 4.131645 2.346480 3.673272 4.654646 6.657289 7.630432 4.254524 1.516635 7.103299 8.843746 7.588806 8.410005 4.867873 0.000000 4.156064 7.344992 7.104089 6.411108 5.072698 2.778617 2.435000 7.925447 8.390291 2.426842 1.404380 3.812436 1.392264 9.312601 9.193535 0.000000 2.330467 1.988153 2.127675 1.112025 2.230407 3.708769 4.395419 3.329131 2.670079 4.704345 5.774165 4.072312 6.018659 4.278375 4.093580 6.466515 0.000000 2.091411 2.549447 3.133442 2.206750 1.102367 2.739027 4.026724 2.809895 4.460533 2.880610 5.048107 4.650168 4.217353 4.207438 5.398469 5.130512 2.942299 0.000000 2.104090 3.239306 2.319319 2.202126 1.105901 2.708292 4.035021 3.509571 3.766703 2.779626 5.034792 4.700219 4.125762 5.010116 4.385953 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-88.7803 -1.1371 -1.7461 -2.0954 5.2432 -9.1693 3.9262 -1.1371 -1.7461 -2.0954 -9.1152 -33.7118 -15.4701 4.3644 -18.6660 -20.0841 -1.1679 -5.9050 -0.5444 -14.5354 -5222.2926 -950.2326 -1066.1787 372.5811 330.9377 480.4972 -140.4456 343.6960 -132.2702 -1095.2796 -1042.9638 -321.9562 -66.9199 137.7753 132.3698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:14,15,12,8,9,16,13,11,10,5,7,6,4,2,3,1/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:36OOOCCC3C3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s6;s7;s7;s10;s8;s9;s11s13;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680760 0.000000 2.986549 2.421283 0.000000 2.401200 1.464546 1.449670 0.000000 1.465784 2.495745 2.395549 1.532560 0.000000 1.408683 4.892181 4.249207 3.728157 2.459031 0.000000 2.388547 6.054189 5.158426 4.777310 3.734072 1.426372 0.000000 4.435941 1.483741 2.963557 2.484972 3.022966 5.451217 6.754558 0.000000 4.143720 3.055146 1.481213 2.451783 3.740029 5.476029 6.191022 3.761627 0.000000 2.491563 5.284539 4.966262 4.383272 2.879172 1.415091 2.477173 5.521940 6.345613 0.000000 3.680508 7.293709 6.459476 6.079733 4.887200 2.429228 1.412447 7.874699 7.552091 2.818671 0.000000 2.777151 6.218620 5.088522 4.848450 4.240949 2.548624 1.514695 7.144220 5.799665 3.857872 2.563439 0.000000 3.762368 6.687857 6.319438 5.790616 4.293126 2.444642 2.854033 6.872267 7.686237 1.414485 2.441218 4.368578 0.000000 5.860657 2.419747 4.229227 3.762818 4.468036 6.896651 8.194887 1.527756 4.655610 6.927955 9.319227 8.535096 8.252394 0.000000 5.106322 4.369229 2.422656 3.752982 4.794673 6.293701 6.908717 4.725408 1.527144 7.126270 8.194082 6.485887 8.383816 5.579858 0.000000 4.227943 7.578784 6.967300 6.517436 5.126613 2.821633 2.471636 7.940867 8.219231 2.448826 1.416519 3.869916 1.410073 9.359790 8.863822 0.000000 2.497303 2.029972 2.121574 1.107882 2.179271 3.874493 4.691899 3.372240 2.614098 4.761416 6.055603 4.495697 6.119123 4.437745 4.057533 6.672214 0.000000 2.120120 2.591496 3.336179 2.170262 1.108650 2.771207 4.096569 3.062652 4.591445 2.854213 5.107020 4.766810 4.205693 4.338083 5.758468 5.167507 2.642782 0.000000 2.124085 2.974630 2.492198 2.180560 1.107777 2.756989 4.077208 2.984701 3.968370 2.839657 5.083744 4.749789 4.186389 4.501512 4.735130 5.144526 3.078163 1.815761 0.000000 4.533782 2.124030 2.540068 2.645760 3.214302 5.550583 6.806475 1.107530 3.327964 5.670116 7.931950 7.150894 7.005317 2.193180 3.986304 8.033058 3.649807 3.578742 2.895003 0.000000 4.271610 2.131451 3.514434 2.858409 2.807187 5.049356 6.434298 1.110758 4.581126 4.861889 7.420004 7.047932 6.138148 2.182933 5.522477 7.310506 3.781671 2.588294 2.636872 1.802308 0.000000 4.799455 2.722110 2.124614 2.688072 4.146998 6.170756 6.997791 3.392221 1.108330 6.938739 8.365833 6.666366 8.325523 3.957797 2.193165 8.962942 2.846316 4.808018 4.422738 3.092623 4.375279 0.000000 4.043405 3.512761 2.118339 2.719654 3.973507 5.387458 5.898350 4.519361 1.110839 6.442479 7.294648 5.271058 7.743559 5.410977 2.189652 8.118614 2.422771 4.797462 4.426682 4.261985 5.274357 1.800283 0.000000 2.773123 4.741779 4.733993 4.084732 2.562857 2.189594 3.471195 4.755103 6.177152 1.094044 3.912681 4.737215 2.172613 6.105980 6.988360 3.435305 4.648771 2.346976 2.341533 4.956167 3.971719 6.639027 6.431823 0.000000 4.548985 8.205108 7.255828 6.939730 5.851879 3.422165 2.162544 8.863684 8.236496 3.915440 1.096771 2.761992 3.434466 10.308084 8.819481 2.179341 6.812480 6.111985 6.086977 8.897854 8.460106 9.097735 7.877205 5.009448 0.000000 3.868719 7.312394 6.118507 5.939362 5.333920 3.466406 2.169909 8.245753 6.747035 4.645894 2.668349 1.103410 4.884119 9.637178 7.333791 4.082519 5.546116 5.831742 5.800360 8.231769 8.139892 7.646383 6.153858 5.614891 2.404904 0.000000 2.716452 5.926618 4.430182 4.483941 4.082436 2.844967 2.172108 6.811728 5.034921 4.191052 3.307371 1.105372 4.869312 8.217235 5.553804 4.522534 4.203953 4.829461 4.478878 6.670993 6.838185 5.990218 4.527671 4.947734 3.556352 1.795204 0.000000 2.772689 5.838940 5.022449 4.566239 4.153952 2.876362 2.174021 6.930976 5.610389 4.214827 3.285294 1.105931 4.873611 8.220771 6.500054 4.507743 3.996329 4.552974 4.886812 7.069834 6.898674 6.362123 4.963731 4.981519 3.517863 1.793188 1.769160 0.000000 4.658031 7.216572 7.022546 6.473785 4.943172 3.435407 3.949779 7.217127 8.443946 2.173781 3.438749 5.464276 1.095759 8.525859 9.121524 2.179401 6.902111 4.723985 4.706544 7.373706 6.363786 9.020462 8.595963 2.491348 4.345589 5.962043 5.943187 5.947984 0.000000 6.584529 3.395499 4.942813 4.624397 5.142330 7.511079 8.860632 2.175950 5.440207 7.377942 9.909157 9.314011 8.637131 1.105583 6.167760 9.826152 5.411314 4.999652 4.970502 2.555528 2.521820 4.785460 6.296188 6.465769 10.931942 10.415829 8.980931 9.083772 8.792997 0.000000 6.069304 2.656112 4.860028 4.093892 4.716383 7.060979 8.350495 2.177176 5.298346 7.059898 9.446448 8.712462 8.352845 1.103813 6.394155 9.462656 4.591983 4.349210 4.932228 3.107898 2.537142 4.579472 5.896733 6.238354 10.433583 9.807482 8.518883 8.292905 8.602956 1.792852 0.000000 6.279909 2.681766 4.238334 3.979284 4.986704 7.444671 8.662165 2.176295 4.302285 7.645875 9.871032 8.826107 9.013579 1.103765 5.158147 10.041106 4.524478 5.015550 5.082091 2.529853 3.101485 3.422402 5.058250 6.907833 10.811706 9.914710 8.416321 8.470338 9.372681 1.793560 1.787739 0.000000 6.025982 5.098005 3.395971 4.602683 5.769619 7.249005 7.774721 5.531690 2.173966 8.153221 9.082350 7.197346 9.411238 6.192897 1.105367 9.833108 4.737425 6.696668 5.795458 4.845285 6.419804 2.547633 2.534800 8.042648 9.643299 7.982495 6.244696 7.141153 10.179202 6.801551 6.980409 5.603185 0.000000 4.862724 4.945466 2.664061 4.043183 4.815392 5.907900 6.364338 5.327512 2.175391 6.797878 7.586521 5.895776 7.956829 6.367409 1.103535 8.311239 4.323562 5.871114 4.691892 4.567084 5.974059 3.107295 2.536972 6.797142 8.138961 6.659839 4.885089 6.061677 8.736861 6.936027 7.165212 6.071565 1.793111 0.000000 5.520198 4.435690 2.684669 4.036778 4.977274 6.643741 7.404579 4.434542 2.177406 7.287532 8.632133 7.175085 8.541447 5.209542 1.103853 9.151846 4.583283 5.898145 4.709626 3.526863 5.221547 2.536905 3.107377 7.013899 9.333579 8.061912 6.267752 7.254936 9.173968 5.622923 6.145545 4.811499 1.792586 1.788477 0.000000 5.322626 8.646459 8.041829 7.607236 6.200359 3.916723 3.458032 8.963219 9.296147 3.443437 2.182480 4.744787 2.179630 10.368334 9.897672 1.095115 7.762576 6.197252 6.173027 9.052918 8.284993 10.051168 9.192041 4.341373 2.509879 4.764703 5.430848 5.407334 2.517817 10.793687 10.454803 11.081121 10.866861 9.306305 10.169830 0.000000 0.8167663 0.2349868 0.1961346 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8285 LenP2D= 26352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.45D-04 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -731.739701562660 -731.838892437123 -0.099190874462 -732.040276301461 -0.201383864339 -732.048600832007 -0.008324530545 -732.058654690750 -0.010053858744 -732.059671775036 -0.001017084285 -732.059699066940 -0.000027291904 -732.059704535935 -0.000005468995 -732.059748688761 -0.000044152826 -732.059748843045 -0.000000154285 -732.059748909843 -0.000000066798 -732.059749018982 -0.000000109138 -732.059749022825 -0.000000003843 -732.059749022919 -0.000000000094 -732.059749022933 -0.000000000014 -732.059749022962 -0.000000000029 -732.059749023 16 7.291965460452e+02 -3.926522122192e+03 1.356096490674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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. -6.95687300e-01 -1.33984657e-01 3.22101541e-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 8 8 8 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 -0.005085132 0.001774090 -0.001502389 -0.002205530 0.026613774 -0.005479886 0.001431038 -0.017905014 -0.003393109 0.002481433 -0.007874295 0.006646298 0.003354873 0.004778569 -0.011907149 0.005948486 0.005641455 -0.012624009 0.000114975 -0.000800072 0.004190128 0.001112626 0.001833552 0.000099813 -0.000280708 -0.002765769 0.002277653 -0.001025172 -0.002355460 0.005083943 0.006680842 -0.001102112 -0.001307154 -0.007205165 0.009417793 -0.006712896 0.000303250 -0.005679393 0.009529606 -0.002839079 0.003605707 0.005164178 -0.005842422 -0.003489682 -0.002497449 0.011131866 -0.003021140 -0.002163741 0.005022186 -0.005585250 0.002433896 -0.001068965 0.000474563 0.004322895 -0.003690845 0.001430770 0.001798927 -0.000553864 -0.000766087 0.003558355 -0.000907353 -0.001495324 0.007881545 -0.003552141 0.001577468 -0.002773976 -0.003423748 0.001785925 -0.004843381 -0.004667060 -0.000856217 0.004845769 0.002524760 0.001713471 -0.003792567 0.005454670 0.000196586 -0.001722015 -0.002520585 -0.001864979 -0.004064824 -0.000856288 -0.000344413 -0.000077624 0.001430248 -0.002537886 0.003679032 -0.002504948 -0.000791758 0.006633243 0.003429967 0.001670878 0.000491173 -0.003292763 -0.002549976 -0.003105380 -0.005879899 0.000680151 -0.003376388 0.002596785 -0.001357045 -0.002712583 -0.000895643 0.002157973 0.004456942 0.005279302 -0.002210853 0.000963127 0.026613774 0.005175552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.073818731624 -732.073824921816 -0.000006190192 -732.073824907799 0.000000014017 -732.073824937344 -0.000000029544 -732.073824939412 -0.000000002068 -732.073824939833 -0.000000000422 -732.073824939872 -0.000000000039 -732.073824939865 0.000000000008 -732.073824940 8 7.284131170104e+02 -3.898897446538e+03 1.342795436168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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. (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 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 -18.788702 -18.766884 -18.765255 -9.995912 -9.956329 -9.954583 -9.942749 -9.942744 -9.907843 -9.901020 -9.900660 -9.897635 -9.894490 -9.887947 -9.887202 -9.881934 -0.971646 -0.957542 -0.906999 -0.770684 -0.713804 -0.694121 -0.680070 -0.673473 -0.645447 -0.608832 -0.579694 -0.559578 -0.539274 -0.522861 -0.517133 -0.479047 -0.464739 -0.442510 -0.428728 -0.418317 -0.410871 -0.407888 -0.401290 -0.395145 -0.379504 -0.363002 -0.358652 -0.351344 -0.341247 -0.338787 -0.336776 -0.329020 -0.318738 -0.316306 -0.313121 -0.312715 -0.302101 -0.295668 -0.277906 -0.271230 -0.254160 -0.221314 -0.216350 -0.214731 -0.186110 -0.028716 -0.020206 0.035024 0.065787 0.078224 0.087113 0.090602 0.099535 0.103050 0.108157 0.112862 0.120608 0.127125 0.135412 0.138718 0.140712 0.143078 0.152814 0.164592 0.168869 0.171451 0.173551 0.178528 0.179680 0.182022 0.183038 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O 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 -0.283485 -0.244358 -0.283925 -0.032715 -0.318599 0.245004 0.288992 -0.240623 -0.213472 -0.366916 -0.371901 -0.809049 -0.243840 -0.688231 -0.693043 -0.251506 0.241124 0.215013 0.239950 0.221585 0.195056 0.213969 0.205792 0.251554 0.236934 0.219743 0.235937 0.249921 0.225817 0.206676 0.235331 0.221277 0.208213 0.233616 0.222895 0.227263 0.00000 -9.95458 -9.94275 -9.94274 -9.90784 -9.90102 -9.90066 -9.89764 -9.89449 -9.88795 -9.88720 -9.88193 -0.97165 -0.95754 -0.90700 -0.77068 -0.71380 -0.69412 -0.68007 -0.67347 -0.64545 -0.60883 -0.57969 -0.55958 -0.53927 -0.52286 -0.51713 -0.47905 -0.46474 -0.44251 -0.42873 -0.41832 -0.41087 -0.40789 -0.40129 -0.39515 -0.37950 -0.36300 -0.35865 -0.35134 -0.34125 -0.33879 -0.33678 -0.32902 -0.31874 -0.31631 -0.31312 -0.31271 -0.30210 -0.29567 -0.27791 -0.27123 -0.25416 -0.22131 -0.21635 -0.21473 -0.18611 -0.02872 -0.02021 0.03502 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78870 -18.76688 -18.76526 -9.99591 -9.95633 -9.95458 -9.94275 -9.94274 -9.90784 -9.90102 -9.90066 -9.89764 -9.89449 -9.88795 -9.88720 -9.88193 -0.97165 -0.95754 -0.90700 -0.77068 -0.71380 -0.69412 -0.68007 -0.67347 -0.64545 -0.60883 -0.57969 -0.55958 -0.53927 -0.52286 -0.51713 -0.47905 -0.46474 -0.44251 -0.42873 -0.41832 -0.41087 -0.40789 -0.40129 -0.39515 -0.37950 -0.36300 -0.35865 -0.35134 -0.34125 -0.33879 -0.33678 -0.32902 -0.31874 -0.31631 -0.31312 -0.31271 -0.30210 -0.29567 -0.27791 -0.27123 -0.25416 -0.22131 -0.21635 -0.21473 -0.18611 -0.02872 -0.02021 0.03502 0.06579 0.07822 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13232 0.85936 0.94319 0.90943 1.02201 1.27849 1.13203 0.22427 0.44140 0.32842 1.13242 0.85933 0.94642 0.91113 1.25166 1.14645 1.00690 0.42975 0.38367 0.19490 1.13241 0.85934 0.94548 0.91571 1.09360 1.10707 1.20942 0.28245 0.34400 0.38133 1.17457 0.81393 0.76275 0.52670 0.82162 0.79129 0.86703 0.04829 0.11089 0.10846 1.17437 0.81409 0.74597 0.63317 0.83820 0.96460 0.80033 0.06341 0.18318 0.09619 1.17445 0.81390 0.77358 0.33161 0.76143 0.81307 0.95946 0.00271 0.17642 -0.04393 1.17437 0.81398 0.75468 0.39651 0.90027 0.79517 0.89216 -0.08825 0.17657 -0.11735 1.17441 0.81425 0.74524 0.60276 0.92305 0.90417 0.75411 0.12480 0.13573 0.05054 1.17443 0.81422 0.74744 0.59742 0.79720 0.92341 0.85602 0.07779 0.09463 0.12326 1.17431 0.81414 0.74743 0.51827 0.91178 0.81632 0.91153 0.05923 0.26175 0.13258 1.17441 0.81406 0.75382 0.53759 0.89734 0.77990 0.93026 0.10130 0.23628 0.16080 1.17419 0.81431 0.72405 0.72306 0.93123 0.92857 0.87126 0.22044 0.23467 0.16543 1.17441 0.81413 0.75271 0.53895 0.89249 0.77676 0.93517 0.03929 0.22249 0.09925 1.17423 0.81434 0.72642 0.68359 0.89906 0.90592 0.91042 0.18395 0.18869 0.19558 1.17423 0.81435 0.72681 0.68029 0.91358 0.87706 0.92622 0.20141 0.14489 0.22397 1.17439 0.81418 0.75246 0.51977 0.91567 0.79161 0.90567 0.15795 0.24197 -0.02683 0.51369 0.26725 0.51048 0.27755 0.51124 0.25998 0.51298 0.26355 0.51784 0.29003 0.51437 0.27396 0.51534 0.28493 0.51755 0.23772 0.51663 0.25274 0.51166 0.27632 0.50656 0.25185 0.50702 0.25779 0.51637 0.26085 0.50799 0.28718 0.50870 0.26304 0.50910 0.26612 0.50816 0.28664 0.50860 0.25961 0.50912 0.26714 0.51609 0.25942 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 O O O 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 -0.270916 -0.262620 -0.270791 -0.025538 -0.313501 0.237310 0.301884 -0.229057 -0.205817 -0.347347 -0.385759 -0.787198 -0.245652 -0.682203 -0.682810 -0.246845 0.219055 0.211965 0.228786 0.223476 0.192129 0.211666 0.199739 0.244723 0.230624 0.212020 0.241592 0.235190 0.222784 0.204835 0.228266 0.224782 0.205198 0.231794 0.223747 0.224488 0.00000 -5.46958162e-01 -4.33634566e-02 3.22587928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3902 -0.1102 0.8199 1.6178 -88.5272 -103.7734 -85.4198 -0.8983 0.0423 -0.0974 4.0462 -11.1999 7.1537 -0.8983 0.0423 -0.0974 -2.8601 -46.1843 -13.9648 5.8405 -35.4963 -15.7794 1.2056 -12.2520 -12.0052 0.4155 -4968.8685 -788.0018 -1527.4083 387.0749 365.5429 550.9039 -293.8701 314.9409 -267.0576 -1051.3310 -1030.0824 -384.1516 -90.4104 125.4301 136.1931 0 -732.0738249 3.748E-9 9.783E-6 3.008271,-8.3268612,5.3185902,-0.6678794,0.0314853,-0.072384 C01 [X(C13H20O3)] -0.5469582 -0.0433635 0.3225879 @ 0.000034346 -0.000007854 -0.000007745 0.000015935 -0.000024897 -0.000006352 -0.000008632 0.000000706 -0.000005448 -0.000031077 0.000025417 0.000015929 0.000003308 -0.000002594 0.000022691 -0.000047002 0.000006232 0.000002562 0.000029993 -0.000009773 0.000000944 -0.000003553 0.000017042 -0.000019367 0.000014553 -0.000002450 0.000007679 0.000000899 0.000000945 -0.000008839 -0.000015988 0.000005954 -0.000006354 -0.000006977 0.000004089 -0.000007705 0.000008727 -0.000001851 -0.000004227 -0.000001047 0.000004981 0.000003023 -0.000000822 -0.000007675 0.000001997 0.000002858 -0.000004893 0.000016606 0.000004641 -0.000003670 -0.000002440 -0.000000672 0.000000380 -0.000003380 0.000006291 -0.000000156 -0.000005090 0.000000885 -0.000002686 0.000003957 0.000001898 0.000000300 0.000003367 -0.000003535 0.000001882 -0.000001384 -0.000002277 0.000003118 -0.000003042 -0.000003272 0.000000767 0.000004404 0.000001257 -0.000002706 0.000000331 0.000000940 -0.000002795 0.000000485 -0.000000534 -0.000003193 0.000001908 0.000000270 -0.000002893 0.000001694 -0.000004357 0.000000936 0.000003376 0.000000567 -0.000000373 -0.000002287 0.000001237 0.000001064 -0.000000002 0.000001321 0.000001067 -0.000003838 0.000000831 0.000004803 -0.000000127 0.000000368 0.000000841 -0.000000152 -0.000001308 0.000001493 0.000000239 -0.000000068 -0.000001556 -0.000003415 204.13729999999993 AuxInfo=1/0/N:14,15,12,8,9,16,13,11,10,5,7,6,4,2,3,1/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:36OOOCCC3C3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s6;s7;s7;s10;s8;s9;s11s13;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000231396 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:14,15,12,8,9,16,13,11,10,5,7,6,4,2,3,1/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:36OOOCCC3C3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s6;s7;s7;s10;s8;s9;s11s13;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14960.inp" -scrdir="/scratch/" chk=000231396-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 000231396 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 16 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000037 0.033765 0.012317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.485201e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.6150545170 200 464 200 61 61 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 36 36 36 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 0 204.13729999999993 AuxInfo=1/0/N:14,15,12,8,9,16,13,11,10,5,7,6,4,2,3,1/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:36OOOCCC3C3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s6;s7;s7;s10;s8;s9;s11s13;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680760 0.000000 2.986548 2.421284 0.000000 2.401200 1.464546 1.449670 0.000000 1.465784 2.495745 2.395549 1.532560 0.000000 1.408683 4.892181 4.249207 3.728156 2.459031 0.000000 2.388547 6.054190 5.158425 4.777310 3.734072 1.426372 0.000000 4.435941 1.483741 2.963557 2.484972 3.022966 5.451217 6.754559 0.000000 4.143719 3.055147 1.481213 2.451783 3.740029 5.476028 6.191021 3.761627 0.000000 2.491563 5.284539 4.966262 4.383272 2.879172 1.415091 2.477173 5.521941 6.345614 0.000000 3.680508 7.293709 6.459476 6.079733 4.887200 2.429228 1.412447 7.874699 7.552091 2.818671 0.000000 2.777151 6.218621 5.088522 4.848450 4.240950 2.548624 1.514695 7.144220 5.799665 3.857873 2.563439 0.000000 3.762368 6.687857 6.319437 5.790615 4.293126 2.444641 2.854032 6.872267 7.686237 1.414485 2.441218 4.368579 0.000000 5.860657 2.419747 4.229227 3.762818 4.468036 6.896651 8.194887 1.527756 4.655610 6.927956 9.319227 8.535097 8.252394 0.000000 5.106322 4.369229 2.422657 3.752982 4.794674 6.293702 6.908718 4.725408 1.527144 7.126270 8.194082 6.485887 8.383816 5.579858 0.000000 4.227944 7.578784 6.967300 6.517436 5.126613 2.821633 2.471636 7.940868 8.219231 2.448826 1.416519 3.869917 1.410073 9.359790 8.863823 0.000000 2.497303 2.029972 2.121574 1.107883 2.179272 3.874493 4.691900 3.372240 2.614098 4.761416 6.055604 4.495698 6.119123 4.437745 4.057534 6.672215 0.000000 2.120120 2.591496 3.336179 2.170261 1.108650 2.771207 4.096569 3.062652 4.591445 2.854213 5.107020 4.766810 4.205693 4.338083 5.758467 5.167507 2.642782 0.000000 2.124084 2.974629 2.492197 2.180560 1.107776 2.756989 4.077208 2.984700 3.968370 2.839658 5.083744 4.749790 4.186389 4.501512 4.735130 5.144527 3.078163 1.815760 0.000000 4.533782 2.124029 2.540069 2.645760 3.214302 5.550583 6.806475 1.107529 3.327963 5.670117 7.931950 7.150895 7.005318 2.193180 3.986304 8.033059 3.649808 3.578742 2.895003 0.000000 4.271610 2.131451 3.514434 2.858409 2.807188 5.049356 6.434298 1.110758 4.581126 4.861889 7.420004 7.047933 6.138148 2.182933 5.522477 7.310507 3.781671 2.588295 2.636872 1.802308 0.000000 4.799455 2.722110 2.124615 2.688072 4.146998 6.170756 6.997792 3.392221 1.108331 6.938740 8.365834 6.666366 8.325523 3.957797 2.193165 8.962943 2.846316 4.808018 4.422738 3.092623 4.375279 0.000000 4.043404 3.512761 2.118339 2.719654 3.973506 5.387457 5.898350 4.519361 1.110839 6.442479 7.294648 5.271057 7.743559 5.410976 2.189652 8.118614 2.422770 4.797462 4.426681 4.261984 5.274357 1.800283 0.000000 2.773123 4.741779 4.733993 4.084731 2.562856 2.189594 3.471196 4.755102 6.177152 1.094044 3.912681 4.737216 2.172613 6.105980 6.988360 3.435306 4.648771 2.346976 2.341533 4.956167 3.971719 6.639026 6.431822 0.000000 4.548985 8.205107 7.255827 6.939729 5.851879 3.422165 2.162543 8.863684 8.236495 3.915440 1.096771 2.761992 3.434466 10.308084 8.819481 2.179341 6.812480 6.111985 6.086977 8.897854 8.460106 9.097735 7.877205 5.009448 0.000000 3.868720 7.312395 6.118506 5.939362 5.333920 3.466406 2.169910 8.245753 6.747034 4.645895 2.668350 1.103409 4.884119 9.637178 7.333791 4.082520 5.546116 5.831742 5.800361 8.231769 8.139893 7.646383 6.153857 5.614892 2.404905 0.000000 2.716453 5.926619 4.430182 4.483942 4.082436 2.844967 2.172108 6.811729 5.034921 4.191053 3.307371 1.105372 4.869312 8.217236 5.553805 4.522534 4.203954 4.829461 4.478878 6.670994 6.838185 5.990218 4.527671 4.947734 3.556352 1.795204 0.000000 2.772690 5.838941 5.022449 4.566239 4.153953 2.876363 2.174021 6.930977 5.610390 4.214827 3.285295 1.105931 4.873611 8.220772 6.500055 4.507743 3.996329 4.552974 4.886813 7.069834 6.898674 6.362124 4.963732 4.981520 3.517863 1.793188 1.769160 0.000000 4.658031 7.216571 7.022545 6.473784 4.943171 3.435407 3.949778 7.217127 8.443945 2.173780 3.438748 5.464277 1.095760 8.525859 9.121524 2.179401 6.902111 4.723985 4.706544 7.373707 6.363786 9.020462 8.595963 2.491348 4.345589 5.962044 5.943187 5.947984 0.000000 6.584528 3.395498 4.942813 4.624397 5.142330 7.511079 8.860631 2.175950 5.440207 7.377942 9.909157 9.314012 8.637130 1.105582 6.167760 9.826152 5.411314 4.999652 4.970501 2.555528 2.521820 4.785459 6.296187 6.465769 10.931941 10.415829 8.980931 9.083772 8.792997 0.000000 6.069304 2.656112 4.860028 4.093892 4.716383 7.060979 8.350495 2.177176 5.298346 7.059898 9.446448 8.712463 8.352845 1.103813 6.394156 9.462655 4.591982 4.349209 4.932227 3.107898 2.537141 4.579472 5.896733 6.238354 10.433583 9.807481 8.518883 8.292906 8.602956 1.792851 0.000000 6.279908 2.681765 4.238334 3.979284 4.986703 7.444670 8.662164 2.176295 4.302285 7.645875 9.871032 8.826107 9.013579 1.103765 5.158146 10.041106 4.524478 5.015549 5.082090 2.529853 3.101485 3.422402 5.058250 6.907833 10.811706 9.914710 8.416321 8.470338 9.372681 1.793560 1.787739 0.000000 6.025981 5.098006 3.395971 4.602683 5.769619 7.249005 7.774721 5.531690 2.173967 8.153221 9.082350 7.197346 9.411237 6.192897 1.105366 9.833108 4.737425 6.696668 5.795458 4.845285 6.419804 2.547633 2.534801 8.042648 9.643299 7.982495 6.244697 7.141154 10.179201 6.801551 6.980409 5.603185 0.000000 4.862724 4.945466 2.664061 4.043183 4.815392 5.907900 6.364338 5.327512 2.175391 6.797878 7.586521 5.895776 7.956829 6.367408 1.103535 8.311239 4.323563 5.871114 4.691891 4.567084 5.974058 3.107296 2.536972 6.797142 8.138960 6.659839 4.885090 6.061678 8.736860 6.936027 7.165211 6.071565 1.793111 0.000000 5.520197 4.435689 2.684669 4.036778 4.977274 6.643741 7.404579 4.434541 2.177406 7.287532 8.632133 7.175086 8.541446 5.209541 1.103853 9.151847 4.583283 5.898145 4.709625 3.526863 5.221547 2.536905 3.107377 7.013898 9.333579 8.061912 6.267752 7.254937 9.173968 5.622923 6.145544 4.811498 1.792586 1.788477 0.000000 5.322627 8.646459 8.041829 7.607236 6.200359 3.916723 3.458031 8.963219 9.296147 3.443437 2.182479 4.744787 2.179630 10.368334 9.897672 1.095114 7.762576 6.197253 6.173028 9.052919 8.284994 10.051168 9.192040 4.341374 2.509878 4.764703 5.430848 5.407334 2.517818 10.793687 10.454803 11.081121 10.866861 9.306305 10.169830 0.000000 C13H20O3 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 0 204.13729999999993 AuxInfo=1/0/N:14,15,12,8,9,16,13,11,10,5,7,6,4,2,3,1/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:36OOOCCC3C3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s6;s7;s7;s10;s8;s9;s11s13;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8167662 0.2349868 0.1961346 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= 9316 NPrTT= 46756 LenC2= 8285 LenP2D= 26352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.45D-04 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= 194 194 194 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -731.771270388695 -731.862379351050 -0.091108962355 -732.052650101294 -0.190270750243 -732.063981548119 -0.011331446826 -732.072808184215 -0.008826636095 -732.073918019432 -0.001109835217 -732.073945926601 -0.000027907169 -732.073950980490 -0.000005053889 -732.073887397714 0.000063582776 -732.073887548090 -0.000000150377 -732.073887631369 -0.000000083279 -732.073887742134 -0.000000110765 -732.073887746486 -0.000000004351 -732.073887746623 -0.000000000137 -732.073887746610 0.000000000013 -732.073887746623 -0.000000000013 -732.073887747 16 7.284127958244e+02 -3.898896643776e+03 1.342794905688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085806. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.48D-15 1.00D-09 XBig12= 2.58D+02 9.92D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.48D-15 1.00D-09 XBig12= 7.88D+01 2.01D+00. 108 vectors produced by pass 2 Test12= 8.48D-15 1.00D-09 XBig12= 2.83D-01 5.95D-02. 108 vectors produced by pass 3 Test12= 8.48D-15 1.00D-09 XBig12= 6.71D-05 7.09D-04. 54 vectors produced by pass 4 Test12= 8.48D-15 1.00D-09 XBig12= 6.83D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 8.48D-15 1.00D-09 XBig12= 8.83D-13 1.18D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.00D-09 XBig12= 4.47D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 491 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.361 -0.224 158.474 -5.736 -16.204 105.146 300.892 0.924 269.839 -17.754 -44.392 178.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1932.800S Wed Jan 3 13:06:54 2018 -18.78872 -18.76690 -18.76526 -9.99591 -9.95635 -9.95459 -9.94275 -9.94274 -9.90785 -9.90103 -9.90067 -9.89764 -9.89449 -9.88794 -9.88721 -9.88194 -0.97165 -0.95755 -0.90700 -0.77069 -0.71381 -0.69413 -0.68007 -0.67348 -0.64545 -0.60884 -0.57970 -0.55958 -0.53928 -0.52287 -0.51713 -0.47905 -0.46474 -0.44252 -0.42873 -0.41832 -0.41088 -0.40789 -0.40129 -0.39515 -0.37951 -0.36301 -0.35865 -0.35134 -0.34125 -0.33879 -0.33678 -0.32902 -0.31874 -0.31631 -0.31312 -0.31272 -0.30210 -0.29567 -0.27791 -0.27124 -0.25416 -0.22132 -0.21636 -0.21474 -0.18611 -0.02872 -0.02021 0.03501 0.06577 0.07822 0.08710 0.09059 0.09953 0.10304 0.10815 0.11285 0.12060 0.12712 0.13541 0.13871 0.14071 0.14308 0.15281 0.16459 0.16887 0.17144 0.17355 0.17853 0.17967 0.18202 0.18303 0.18776 0.18978 0.19271 0.19859 0.20901 0.21808 0.22390 0.23991 0.24704 0.25393 0.26310 0.27431 0.27727 0.28071 0.28549 0.28607 0.29109 0.29414 0.30627 0.31035 0.31670 0.31740 0.33806 0.34484 0.35398 0.36518 0.36771 0.37282 0.37804 0.39190 0.39897 0.40054 0.41119 0.41528 0.42131 0.42408 0.44133 0.45277 0.46053 0.46903 0.48006 0.48855 0.52224 0.52625 0.54560 0.56022 0.60418 0.62425 0.63153 0.66063 0.66768 0.70988 0.74365 0.75154 0.76249 0.80847 0.83189 0.85236 0.85521 0.88221 0.89208 0.90244 0.91275 0.92577 0.94296 0.95097 0.96060 0.98131 0.99111 1.01820 1.02358 1.03377 1.06496 1.07249 1.07346 1.07632 1.08703 1.08963 1.10362 1.11913 1.12682 1.14069 1.15813 1.16697 1.18945 1.21537 1.25098 1.25448 1.28051 1.30446 1.31298 1.34448 1.40171 1.47557 1.70026 1.77728 1.81734 22.29877 22.45526 22.51116 22.53872 22.53965 22.58310 22.59326 22.62570 22.63514 22.64451 22.66309 22.69960 22.79047 41.52641 41.54401 41.57137 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 O O O 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 -0.270796 -0.262539 -0.270646 -0.025919 -0.313450 0.236993 0.301615 -0.229203 -0.205780 -0.347193 -0.385534 -0.787123 -0.245633 -0.682137 -0.682889 -0.246800 0.219178 0.211956 0.228807 0.223510 0.192144 0.211647 0.199750 0.244719 0.230565 0.212019 0.241599 0.235195 0.222804 0.204826 0.228263 0.224785 0.205211 0.231815 0.223764 0.224477 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 O O O C C C C C C C C C C C C C -0.270796 -0.262539 -0.270646 0.193259 0.127314 0.236993 0.301615 0.186451 0.205617 -0.102474 -0.154969 -0.098311 -0.022829 -0.024263 -0.022100 -0.022323 0.00000 5.78001834e-01 -1.38559987e-01 2.27064308e-01 1.94360753e+02 -2.24130692e-01 1.58474117e+02 -5.73567103e+00 -1.62043943e+01 1.05146457e+02 -7.0553 -0.0008 -0.0007 -0.0007 3.9243 5.9375 24.5011 31.1043 45.8299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2501 30.9962 45.7572 52.9751 68.5869 85.7193 109.3184 132.0547 138.2060 175.2042 183.4412 208.7654 209.5097 237.3085 250.9060 259.3015 270.9394 325.1924 351.5356 432.0923 444.3634 450.4719 515.5400 541.2573 544.1762 594.6614 654.6447 717.3119 746.4012 753.8983 795.9582 798.0578 813.8731 820.2284 825.4353 845.4946 920.5193 926.3634 969.7527 978.4507 986.2429 994.5829 1025.1246 1046.0260 1048.1521 1048.9203 1062.2783 1095.6497 1111.7920 1118.3693 1132.4435 1137.4680 1141.9521 1171.4849 1192.0891 1222.5340 1234.6041 1250.2597 1256.7224 1286.4212 1305.9237 1319.6943 1365.4248 1366.5452 1379.6437 1391.1344 1395.1759 1398.9847 1401.8482 1429.2358 1457.5026 1458.2400 1459.9238 1460.9444 1477.9681 1478.6630 1481.6048 1489.6916 1492.3942 1496.3106 1597.3544 1608.7524 2950.3353 2952.5929 2969.6091 2981.3315 2992.1680 2993.2459 3011.3462 3015.7520 3023.0333 3040.3229 3059.6249 3089.1930 3089.9192 3090.3670 3099.5937 3100.8510 3121.9002 3132.9583 3154.1345 3167.7449 3.6116 4.2224 3.0166 3.6779 1.9388 2.0790 2.4598 2.8735 1.2035 3.4248 2.7580 2.5265 3.6217 1.2743 1.5092 2.9042 3.9847 3.0726 3.8484 2.9564 2.9242 3.7573 5.7010 3.6843 3.9190 5.6272 5.2258 2.3390 4.7553 1.5098 3.2882 2.2810 1.1913 1.4730 2.0523 1.3640 2.4013 1.5625 1.3219 3.8966 1.5553 6.0817 2.6030 2.6576 1.5373 2.1422 2.8030 2.7115 2.1256 1.8736 1.9905 1.4373 1.5784 1.1004 2.4952 1.1709 2.9368 1.1519 1.1515 1.4446 1.2470 1.1571 1.2779 1.4967 1.7047 2.0769 1.2595 1.3975 1.3789 1.9860 1.1271 1.0639 1.0422 1.0411 1.1841 1.0847 1.0457 2.1892 1.0823 1.0864 6.8173 6.2592 1.0601 1.0582 1.0550 1.0364 1.0360 1.0361 1.0880 1.1027 1.1020 1.1064 1.0968 1.0988 1.1003 1.0989 1.1012 1.1012 1.0865 1.0891 1.0934 1.0991 0.0013 0.0024 0.0037 0.0061 0.0054 0.0090 0.0173 0.0295 0.0135 0.0619 0.0547 0.0649 0.0937 0.0423 0.0560 0.1151 0.1723 0.1914 0.2802 0.3252 0.3402 0.4492 0.8927 0.6359 0.6838 1.1724 1.3195 0.7091 1.5609 0.5056 1.2274 0.8559 0.4649 0.5839 0.8239 0.5745 1.1988 0.7900 0.7324 2.1979 0.8913 3.5445 1.6117 1.7133 0.9951 1.3886 1.8636 1.9178 1.5480 1.3807 1.5040 1.0957 1.2127 0.8898 2.0892 1.0310 2.6374 1.0609 1.0715 1.4085 1.2530 1.1873 1.4038 1.6468 1.9118 2.3681 1.4444 1.6115 1.5966 2.3902 1.4107 1.3329 1.3088 1.3092 1.5239 1.3974 1.3525 2.8623 1.4203 1.4331 10.2486 9.5443 5.4370 5.4351 5.4817 5.4274 5.4648 5.4692 5.8129 5.9086 5.9336 6.0254 6.0493 6.1784 6.1896 6.1836 6.2333 6.2383 6.2389 6.2983 6.4091 6.4984 0.0406 0.1765 0.2086 0.1742 0.8260 2.1745 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