Gaussian 09 GINC-KIMIK2029 CBGUSER 000212641 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,10,9,7,8,5,6,4,3,2,1/E:(1,2)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27658.inp" -scrdir="/scratch/" chk=000212641.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 000212641 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 2 6 30 31 32 4 6 7 10 5 11 12 8 9 13 8 14 9 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4529 1.5015 1.0393 1.0271 1.0286 1.5866 1.5761 1.5598 1.5125 1.5741 1.5318 1.5314 1.5528 1.5532 1.0941 1.5607 1.119 1.5517 1.0995 1.0996 1.0981 1.1018 1.0994 1.1002 1.0956 1.097 1.0967 1.0944 1.0957 1.0957 1.0944 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 31 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 15 5 5 5 6 6 17 5 5 5 7 7 19 3 3 3 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 30 30 31 32 32 6 7 10 7 10 10 5 11 12 11 12 12 8 9 13 9 13 13 3 8 14 8 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.6681 105.7302 108.1117 107.9429 106.1915 104.6502 100.6045 101.8822 116.5303 108.3311 113.7771 114.2246 92.4631 114.8731 114.3517 113.8696 113.8259 107.2123 102.9651 102.4645 115.2111 106.7039 114.0077 114.1802 112.9299 110.7461 111.1889 103.0253 108.805 109.8288 103.8151 112.2212 111.136 111.4734 111.8038 106.5121 103.5637 111.8457 111.424 111.5546 111.6727 106.8787 103.3382 111.5687 111.7182 111.9443 111.6232 106.7568 111.9246 111.228 111.6512 107.2223 107.4466 107.1075 113.4801 110.9521 110.7672 106.9261 106.8577 107.5673 113.1307 110.8242 111.0369 107.0352 106.8884 107.6544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 30 30 2 2 2 30 30 30 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 1 1 1 3 3 3 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 31 32 31 32 3 8 14 3 8 14 5 11 12 5 11 12 5 11 12 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 21 22 23 21 22 23 21 22 23 8 9 13 8 9 13 8 9 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 5 17 18 5 17 18 5 17 18 5 19 20 5 19 20 5 19 20 57.7834 169.5517 174.1202 -74.1115 153.7764 -91.2674 31.1354 38.9533 153.9094 -83.6877 -56.7731 61.0268 -174.3725 54.719 172.5189 -62.8804 179.7271 -62.4729 62.1277 158.5029 38.9889 -77.5353 52.081 -67.4331 176.0427 -76.1119 164.374 47.8498 -35.0792 -155.5884 85.2618 70.4556 -50.0535 -169.2034 -161.6058 77.885 -41.2648 -177.2392 -57.3226 62.2633 66.3553 -173.728 -54.1421 -58.7508 61.1658 -179.2482 55.2225 -55.4457 179.9623 -63.4244 -174.0926 61.3154 173.2674 62.5992 -61.9928 -51.2546 69.1583 -171.445 53.6347 174.0476 -66.5557 -179.5288 -59.1158 60.2809 47.807 168.0259 -72.3753 -56.7554 63.4635 -176.9376 176.3822 -63.3988 56.2 -33.2008 87.0566 -153.3836 74.2764 -165.4661 -45.9064 -158.724 -38.4665 81.0932 36.3187 -84.126 156.4573 -71.5134 168.0419 48.6251 161.5895 41.1448 -78.272 -124.8223 114.7225 -4.8089 -3.8084 -124.2636 116.205 111.9853 -8.47 -128.0014 -0.4855 119.7029 -120.6889 120.5274 -119.2842 0.324 -120.3737 -0.1853 119.4229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6184 LenP2D= 21647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.17D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00339 0.00358 0.00541 0.00600 0.00769 0.00953 0.02201 0.02326 0.02639 0.02847 0.03321 0.03506 0.03631 0.03826 0.04276 0.04429 0.04795 0.04869 0.05053 0.05177 0.05217 0.05235 0.05260 0.05414 0.05552 0.05617 0.05633 0.05683 0.05848 0.06319 0.06706 0.06779 0.06811 0.07135 0.07627 0.08106 0.09028 0.09388 0.10496 0.11180 0.11868 0.12380 0.13571 0.15240 0.15873 0.15944 0.15996 0.16000 0.16005 0.16047 0.16064 0.16133 0.16408 0.16443 0.17167 0.20880 0.22410 0.23731 0.24052 0.24639 0.25351 0.26922 0.27322 0.27714 0.29307 0.29869 0.30882 0.31576 0.32218 0.33267 0.33638 0.33677 0.33765 0.33791 0.33863 0.34030 0.34071 0.34152 0.34168 0.34184 0.34191 0.34277 0.34351 0.34672 0.34695 0.40200 0.41967 0.43254 0.43552 RFO step: Lambda=-1.07442483D-07. 1 2 3 0.00160499 0.00000229 0.00000000 0.00000215 0.00000024 0.00000024 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.72335 2.80883 1.94615 1.95707 1.93738 3.00435 2.96881 2.96250 2.89800 2.97112 2.92997 2.92652 2.94724 2.94325 2.08655 2.96670 2.11558 2.96736 2.08315 2.08911 2.08717 2.08816 2.08809 2.08719 2.09300 2.09002 2.09166 2.08315 2.09176 2.09145 2.08273 2.09153 2.09110 2.00510 1.88725 1.95097 1.98848 1.93161 1.95095 1.76069 1.77896 2.04168 1.86438 1.99479 1.99482 1.62463 2.00851 1.98431 1.98921 1.99087 1.86441 1.79386 1.78978 2.00971 1.86863 1.98897 1.99081 1.97368 1.96924 1.90828 1.80518 1.88889 1.91492 1.81528 1.92881 1.93078 1.94884 1.95470 1.88566 1.80334 1.95566 1.94204 1.95395 1.92757 1.88177 1.79411 1.94586 1.94373 1.95090 1.95617 1.87428 1.94835 1.93982 1.94885 1.86403 1.87481 1.88408 1.98627 1.93209 1.91702 1.87942 1.87397 1.87056 1.97843 1.92162 1.92960 1.87954 1.87844 1.87231 -0.62385 1.59215 1.56853 -2.49866 2.98847 -1.25343 0.88265 0.82957 2.87086 -1.27625 -0.97854 1.08662 -3.03823 0.94107 3.00623 -1.11863 3.12985 -1.08818 1.07015 2.79174 0.65599 -1.37464 0.93927 -1.19648 3.05608 -1.28510 2.86233 0.83170 -0.58147 -2.67529 1.52027 1.25794 -0.83587 -2.92349 -2.80088 1.38848 -0.69914 -3.09286 -1.01368 1.09130 1.13909 -3.06491 -0.95994 -1.01658 1.06260 -3.11561 0.96079 -0.97693 3.13384 -1.12039 -3.05812 1.05266 3.01499 1.07727 -1.09514 -1.01008 1.10945 -3.11147 0.83735 2.95688 -1.26405 3.05256 -1.11109 0.95116 0.81229 2.91883 -1.29861 -1.02189 1.08465 -3.13280 3.04706 -1.12958 0.93616 -0.58897 1.51753 -2.65740 1.28929 -2.88740 -0.77913 -2.77560 -0.66911 1.43915 0.65309 -1.43934 2.75070 -1.22804 2.96271 0.86957 2.83794 0.74551 -1.34763 -2.18593 1.98960 -0.10747 -0.04722 -2.15488 2.03124 1.96491 -0.14275 -2.23982 -0.03656 2.05238 -2.12556 2.04365 -2.15060 -0.04535 -2.12212 -0.03318 2.07206 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00009 0.00005 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 -0.00007 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00006 0.00004 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00018 -0.00012 0.00017 0.00002 -0.00017 -0.00007 0.00005 0.00004 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00011 0.00001 -0.00003 -0.00006 -0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00004 0.00003 -0.00014 -0.00001 -0.00005 0.00018 0.00000 -0.00004 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00005 0.00001 -0.00010 -0.00011 0.00008 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0.00010 0.00008 0.00010 0.00003 0.00026 0.00028 0.00021 0.00001 0.00004 0.00007 0.00002 0.00004 0.00008 0.00004 0.00007 0.00010 -0.00007 -0.00016 0.00005 0.00015 0.00015 0.00013 -0.00007 -0.00004 0.00005 0.00006 0.00005 0.00006 0.00011 0.00012 -0.00003 0.00007 -0.00004 -0.00002 -0.00001 -0.00005 0.00008 -0.00009 -0.00005 -0.00001 -0.00005 -0.00003 -0.00003 -0.00006 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00024 0.00002 0.00001 -0.00026 0.00006 -0.00034 0.00037 -0.00002 -0.00003 -0.00022 -0.00004 -0.00004 -0.00014 0.00025 0.00017 -0.00016 0.00006 -0.00015 -0.00015 0.00027 -0.00007 0.00002 -0.00007 0.00003 -0.00010 -0.00005 -0.00002 0.00009 0.00005 0.00003 -0.00009 0.00007 -0.00006 -0.00004 0.00001 0.00010 -0.00012 -0.00008 0.00022 0.00000 -0.00002 0.00000 0.00006 0.00008 0.00001 0.00001 -0.00009 -0.00007 -0.00007 -0.00002 0.00002 0.00004 0.00005 -0.00002 0.00003 -0.00012 0.00003 -0.00002 -0.00003 0.00011 0.00005 -0.00005 0.00012 -0.00005 -0.00005 -0.00003 -0.00017 -0.00079 -0.00031 -0.00093 -0.00177 -0.00175 -0.00176 -0.00162 -0.00160 -0.00161 0.00043 0.00025 0.00039 0.00031 0.00012 0.00026 0.00022 0.00004 0.00018 -0.00127 -0.00121 -0.00131 -0.00132 -0.00126 -0.00136 -0.00106 -0.00101 -0.00111 -0.00092 -0.00086 -0.00099 -0.00059 -0.00053 -0.00066 -0.00084 -0.00078 -0.00091 0.00049 0.00048 0.00046 0.00004 0.00003 0.00001 0.00040 0.00040 0.00038 0.00046 0.00040 0.00021 0.00030 0.00024 0.00005 0.00059 0.00053 0.00034 0.00404 0.00395 0.00403 0.00392 0.00383 0.00391 0.00376 0.00367 0.00375 0.00285 0.00279 0.00280 0.00289 0.00283 0.00284 0.00318 0.00311 0.00313 -0.00132 -0.00143 -0.00133 -0.00108 -0.00119 -0.00109 -0.00108 -0.00119 -0.00109 -0.00087 -0.00095 -0.00093 -0.00081 -0.00090 -0.00088 -0.00075 -0.00083 -0.00081 0.00162 0.00179 0.00180 0.00153 0.00170 0.00171 0.00165 0.00182 0.00183 0.00109 0.00123 0.00109 0.00110 0.00124 0.00109 0.00121 0.00135 0.00120 -0.00007 -0.00009 -0.00004 0.00021 0.00014 0.00012 -0.00013 -0.00007 0.00003 -0.00001 0.00002 0.00005 0.00007 0.00011 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00005 -0.00005 0.00000 -0.00003 -0.00003 -0.00002 -0.00006 -0.00002 -0.00001 -0.00005 0.00000 -0.00003 -0.00006 -0.00010 0.00018 -0.00024 -0.00011 -0.00041 0.00042 0.00002 -0.00005 -0.00025 -0.00004 -0.00006 -0.00014 0.00024 0.00028 -0.00015 0.00002 -0.00021 -0.00019 0.00029 -0.00009 -0.00001 -0.00007 0.00007 -0.00007 -0.00019 -0.00002 0.00004 0.00023 0.00003 -0.00012 0.00007 -0.00007 0.00001 0.00001 0.00010 -0.00007 -0.00007 0.00012 -0.00011 0.00006 0.00007 0.00008 0.00010 -0.00003 0.00001 -0.00012 -0.00003 -0.00007 -0.00002 -0.00003 0.00003 0.00008 0.00002 0.00000 -0.00015 0.00001 0.00001 0.00003 0.00011 0.00005 -0.00007 0.00009 -0.00004 -0.00001 -0.00003 -0.00052 -0.00136 -0.00040 -0.00124 -0.00110 -0.00122 -0.00133 -0.00107 -0.00119 -0.00130 0.00044 0.00026 0.00041 0.00030 0.00012 0.00027 0.00020 0.00002 0.00017 -0.00152 -0.00128 -0.00143 -0.00162 -0.00138 -0.00154 -0.00131 -0.00107 -0.00122 -0.00091 -0.00089 -0.00101 -0.00052 -0.00050 -0.00062 -0.00083 -0.00080 -0.00093 0.00052 0.00050 0.00049 0.00002 0.00000 -0.00001 0.00046 0.00044 0.00042 0.00045 0.00043 0.00018 0.00030 0.00028 0.00003 0.00070 0.00068 0.00043 0.00429 0.00419 0.00425 0.00416 0.00406 0.00412 0.00392 0.00382 0.00387 0.00286 0.00280 0.00278 0.00286 0.00280 0.00278 0.00321 0.00315 0.00313 -0.00139 -0.00160 -0.00147 -0.00114 -0.00136 -0.00123 -0.00111 -0.00132 -0.00120 -0.00087 -0.00098 -0.00099 -0.00078 -0.00089 -0.00090 -0.00074 -0.00084 -0.00085 0.00178 0.00196 0.00190 0.00161 0.00180 0.00174 0.00192 0.00210 0.00204 0.00110 0.00127 0.00115 0.00112 0.00128 0.00117 0.00126 0.00142 0.00131 2.72328 2.80874 1.94610 1.95728 1.93752 3.00447 2.96868 2.96243 2.89803 2.97110 2.92999 2.92657 2.94730 2.94336 2.08654 2.96673 2.11556 2.96735 2.08314 2.08909 2.08719 2.08811 2.08804 2.08719 2.09297 2.08999 2.09164 2.08309 2.09174 2.09143 2.08269 2.09153 2.09107 2.00503 1.88716 1.95116 1.98824 1.93150 1.95054 1.76111 1.77898 2.04163 1.86412 1.99475 1.99475 1.62448 2.00874 1.98459 1.98906 1.99089 1.86420 1.79367 1.79007 2.00963 1.86862 1.98890 1.99088 1.97361 1.96906 1.90826 1.80522 1.88913 1.91495 1.81515 1.92888 1.93071 1.94885 1.95470 1.88576 1.80326 1.95559 1.94216 1.95385 1.92763 1.88184 1.79419 1.94595 1.94370 1.95091 1.95605 1.87425 1.94828 1.93980 1.94882 1.86407 1.87489 1.88410 1.98627 1.93194 1.91703 1.87943 1.87400 1.87068 1.97849 1.92155 1.92969 1.87950 1.87843 1.87228 -0.62437 1.59079 1.56813 -2.49990 2.98737 -1.25465 0.88131 0.82850 2.86966 -1.27756 -0.97809 1.08688 -3.03783 0.94137 3.00635 -1.11836 3.13005 -1.08816 1.07032 2.79022 0.65471 -1.37607 0.93765 -1.19786 3.05454 -1.28641 2.86126 0.83048 -0.58239 -2.67618 1.51926 1.25742 -0.83637 -2.92412 -2.80171 1.38768 -0.70006 -3.09234 -1.01317 1.09179 1.13911 -3.06491 -0.95995 -1.01612 1.06304 -3.11518 0.96124 -0.97651 3.13403 -1.12009 -3.05784 1.05269 3.01570 1.07795 -1.09471 -1.00579 1.11364 -3.10723 0.84151 2.96094 -1.25993 3.05648 -1.10728 0.95504 0.81515 2.92163 -1.29584 -1.01903 1.08745 -3.13002 3.05028 -1.12643 0.93928 -0.59036 1.51593 -2.65887 1.28815 -2.88875 -0.78037 -2.77672 -0.67043 1.43795 0.65222 -1.44032 2.74971 -1.22882 2.96182 0.86867 2.83721 0.74467 -1.34848 -2.18415 1.99156 -0.10557 -0.04561 -2.15308 2.03297 1.96683 -0.14065 -2.23778 -0.03546 2.05364 -2.12441 2.04477 -2.14932 -0.04419 -2.12086 -0.03176 2.07337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.009129 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.821537e-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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 2 6 30 31 32 4 6 7 10 5 11 12 8 9 13 8 14 9 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4411 1.4864 1.0299 1.0356 1.0252 1.5898 1.571 1.5677 1.5336 1.5722 1.5505 1.5486 1.5596 1.5575 1.1042 1.5699 1.1195 1.5703 1.1024 1.1055 1.1045 1.105 1.105 1.1045 1.1076 1.106 1.1069 1.1024 1.1069 1.1067 1.1021 1.1068 1.1066 -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 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 2 2 6 1 1 31 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 15 5 5 5 6 6 17 5 5 5 7 7 19 3 3 3 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 30 30 31 32 32 6 7 10 7 10 10 5 11 12 11 12 12 8 9 13 9 13 13 3 8 14 8 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 114.8835 108.1317 111.7826 113.9315 110.6731 111.7813 100.8803 101.927 116.9795 106.8209 114.293 114.2945 93.0843 115.0789 113.6927 113.9733 114.0684 106.8229 102.7805 102.5467 115.148 107.0646 113.9597 114.0652 113.0838 112.8294 109.3364 103.429 108.2255 109.7169 104.0077 110.5125 110.6257 111.6601 111.9959 108.0406 103.3235 112.0512 111.2707 111.9534 110.4417 107.8175 102.795 111.4895 111.3676 111.7784 112.0803 107.3885 111.6322 111.1434 111.6607 106.8012 107.4189 107.9501 113.8052 110.7007 109.8373 107.6826 107.3707 107.1753 113.356 110.1005 110.5581 107.6897 107.6267 107.2754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 30 30 2 2 2 30 30 30 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 1 1 1 3 3 3 14 14 14 3 3 3 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 31 32 31 32 3 8 14 3 8 14 5 11 12 5 11 12 5 11 12 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 21 22 23 21 22 23 21 22 23 8 9 13 8 9 13 8 9 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 5 17 18 5 17 18 5 17 18 5 19 20 5 19 20 5 19 -35.7442 91.2234 89.87 -143.1624 171.2266 -71.816 50.572 47.5307 164.4881 -73.1239 -56.066 62.2589 -174.0779 53.9194 172.2443 -64.0926 179.3269 -62.3482 61.3149 159.955 37.5855 -78.7609 53.8162 -68.5533 175.1003 -73.631 163.9995 47.6531 -33.316 -153.283 87.1053 72.0749 -47.8921 -167.5039 -160.4788 79.5543 -40.0575 -177.2079 -58.0795 62.5266 65.265 -175.6066 -55.0004 -58.2456 60.8827 -178.5111 55.0493 -55.9741 179.556 -64.1937 -175.2171 60.313 172.7465 61.7231 -62.7468 -57.8732 63.567 -178.2743 47.9764 169.4166 -72.4247 174.8988 -63.661 54.4977 46.5408 167.2367 -74.405 -58.5502 62.1456 -179.4961 174.5838 -64.7203 53.638 -33.7454 86.948 -152.2575 73.871 -165.4356 -44.6411 -159.0304 -38.337 82.4574 37.4195 -82.468 157.6038 -70.3616 169.7509 49.8227 162.6022 42.7146 -77.2136 -125.2444 113.9957 -6.1577 -2.7055 -123.4653 116.3812 112.5812 -8.1787 -128.3321 -2.0947 117.5927 -121.7859 117.0925 -123.2201 -2.5986 -121.5886 -1.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 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5.904953 7.038746 3.570039 2.191208 2.890132 4.611352 3.857654 4.286316 3.422472 4.294982 2.760274 1.106788 2.818338 4.949647 4.951629 3.817285 4.625057 5.099545 3.085778 4.441551 5.305075 4.007458 4.606010 3.759269 3.176756 2.475431 1.783536 0.000000 5.543929 6.775187 3.003007 2.196890 3.571726 4.341097 3.615390 4.640193 3.931677 3.072967 2.673111 1.106564 3.983069 4.524229 4.653555 3.359934 5.077136 5.550125 3.833411 5.033618 4.101940 2.528824 3.316528 3.734776 2.479335 2.910605 1.782638 1.782378 0.000000 1.029856 2.015248 2.703628 4.171704 4.273432 2.099041 3.087549 3.437079 4.154465 2.893589 4.835202 5.325292 5.334816 2.541265 2.514140 3.830499 4.152787 3.548937 5.144020 4.279396 2.358479 3.873049 3.305208 4.574408 5.029341 5.878877 5.364808 6.255143 5.611168 0.000000 2.088124 1.035637 4.090746 4.959147 4.755531 2.612618 4.857185 3.302976 5.287185 4.606061 5.007182 6.451961 5.533612 2.375536 4.511658 5.840060 3.345482 3.337281 6.380498 5.237970 4.472335 5.703487 4.500928 4.219397 5.385305 5.909091 6.819671 7.122891 6.822087 2.570932 0.000000 2.042338 1.025217 4.361029 5.228036 4.557193 2.948058 4.583177 3.131661 4.752078 5.223671 5.663528 6.659889 5.278429 3.317277 4.033704 5.630231 3.439878 2.599345 5.844160 4.361476 5.036906 6.238185 5.448244 5.003863 6.258719 6.472077 6.820187 7.280033 7.250306 2.808949 1.706333 0.000000 1.4035866 0.7489785 0.7248403 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= 158 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6185 LenP2D= 21632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.16D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -501.497861638055 -501.582089422061 -0.084227784006 -501.807421222818 -0.225331800757 -501.809656206480 -0.002234983662 -501.812428353419 -0.002772146938 -501.812449919864 -0.000021566445 -501.812456711222 -0.000006791358 -501.812250011805 0.000206699417 -501.812250580131 -0.000000568326 -501.812250567317 0.000000012814 -501.812250701778 -0.000000134461 -501.812250702498 -0.000000000720 -501.812250702778 -0.000000000280 -501.812250702799 -0.000000000020 -501.812250702790 0.000000000008 -501.812250703 15 4.995065353835e+02 -2.792438015146e+03 9.778839425448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.92401361e-02 1.69241619e-01 2.74325828e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028431820 -0.002073166 0.015879809 0.022183472 -0.006369741 -0.014169044 0.002653948 0.002496279 -0.003756990 0.006907583 0.006696579 0.002561633 0.000905829 -0.002523632 0.001828371 0.003096237 0.003974624 0.008775034 0.003883473 -0.001884541 0.001451714 -0.001668388 0.003320483 -0.005290322 -0.001364818 0.006682990 0.000325633 -0.002798317 -0.004688351 -0.001288797 0.003668161 -0.000775264 -0.003455744 -0.000061428 0.000155602 0.005525729 -0.003374528 0.004875128 -0.002618628 0.004258000 -0.001369524 0.005739993 0.003228256 -0.000881700 -0.000683943 -0.003497088 -0.002810591 0.001015965 -0.001223371 0.000771260 -0.005629132 0.001553865 -0.000814924 0.002746056 -0.003686314 0.000867546 0.001275977 0.002079759 0.002267040 -0.000654701 0.005319198 -0.003274612 0.004295284 -0.004715437 -0.001306804 0.003924423 0.001324132 -0.003107335 -0.005551275 0.004094507 0.000636952 -0.002981651 -0.003212162 -0.006551893 -0.000249051 -0.005425597 0.003878415 -0.002560984 -0.000167172 0.001485709 0.005323483 -0.004135959 0.003983774 -0.004408414 -0.002668523 -0.006616844 -0.001782625 0.000459836 0.000273715 -0.003671944 -0.004339978 0.004401316 -0.005441900 0.005154642 -0.001718490 0.003526039 0.028431820 0.005555606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.825499314159 -501.825510579419 -0.000011265260 -501.825510468780 0.000000110639 -501.825510639359 -0.000000170579 -501.825510640140 -0.000000000781 -501.825510640382 -0.000000000242 -501.825510640374 0.000000000008 -501.825510640 7 4.991135686461e+02 -2.785493105753e+03 9.745900883695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 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 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 -13.997644 -13.991423 -9.917146 -9.903836 -9.902673 -9.890519 -9.881937 -9.881249 -9.879455 -9.877642 -9.876046 -9.875772 -0.868449 -0.789798 -0.702707 -0.677686 -0.670702 -0.645019 -0.602468 -0.589076 -0.559556 -0.529179 -0.471091 -0.455281 -0.443028 -0.428178 -0.420471 -0.418674 -0.401657 -0.381853 -0.361265 -0.355779 -0.344678 -0.340960 -0.332893 -0.328052 -0.323368 -0.309819 -0.293072 -0.283846 -0.272367 -0.268612 -0.267142 -0.245293 -0.241474 -0.183243 -0.171525 0.059747 0.061838 0.080822 0.085776 0.099966 0.106339 0.112539 0.122385 0.126009 0.129738 0.131992 0.140971 0.144052 0.151469 0.154408 0.158651 0.162808 0.166849 0.174047 0.183646 0.191578 0.197571 0.200428 0.215098 0.217969 0.228353 0.231637 0.245823 0.247480 0.271230 0.272680 0.274199 0.286336 0.304729 0.309852 0.316124 0.321113 0.328831 0.350495 0.359501 0.372759 0.377134 0.389223 0.410616 0.419329 0.420210 0.431397 0.449173 0.466872 0.476881 0.480594 0.484599 0.497159 0.502224 0.514741 0.532700 0.537869 0.554424 0.571498 0.579608 0.605729 0.619262 0.641354 0.657906 0.693651 0.746251 0.770751 0.798307 0.848046 0.879447 0.908549 0.918337 0.943944 0.955474 0.967369 0.971145 1.008410 1.029796 1.048571 1.062987 1.077528 1.087619 1.094433 1.112208 1.147788 1.162875 1.171885 1.176831 1.197669 1.206237 1.247233 1.256279 1.268007 1.286723 1.306940 1.335643 1.364510 1.388089 1.484815 1.523174 1.582398 22.457302 22.601417 22.627231 22.645369 22.658177 22.668956 22.694884 22.699986 22.711662 22.727849 31.443261 31.528224 22.049540 22.050548 15.958666 15.959850 15.958640 15.958329 15.956975 15.956029 15.957876 15.956125 15.956033 15.957226 1.869354 1.308510 1.693044 1.352070 1.426468 1.510518 1.395701 1.458235 1.349742 1.407690 1.297641 1.276553 1.231598 1.236839 1.212381 1.095733 1.212451 1.071217 1.048663 1.094563 1.070960 1.028159 1.094644 1.056169 1.146954 1.190658 1.284644 1.264902 1.359623 1.361133 1.336515 1.357672 1.322910 1.747082 1.709950 1.303483 1.131905 1.205227 1.203981 1.114287 1.255375 1.280310 1.128874 1.289862 1.160046 1.232846 1.168506 1.193662 1.275598 1.173008 1.070357 1.165402 1.395483 1.201544 1.121920 1.221815 1.278020 1.272155 1.368845 1.341017 1.318768 1.321386 1.513043 1.442039 1.517144 1.382044 1.463414 1.531883 1.564878 1.594796 1.515147 1.790484 1.644653 1.424095 1.997034 1.738040 2.004642 1.937920 2.287949 2.054932 2.270493 2.235008 2.266155 2.345041 2.444537 2.113574 2.010001 2.093299 2.287259 1.793523 2.026215 1.961157 1.740551 1.882296 2.156330 1.974322 2.022931 1.934243 1.778542 1.714550 2.084059 2.453260 2.229541 2.476940 2.636240 2.945618 3.049122 3.211094 2.877980 3.058987 2.997673 2.905695 3.002545 2.779227 2.840573 2.967520 2.935563 2.895771 2.833252 2.667357 2.792685 2.714091 2.714940 2.834429 2.668679 2.787772 3.115476 2.825151 2.763691 2.763676 2.762682 3.052371 3.327852 3.021826 3.111955 3.685438 57.418280 57.402986 57.402162 57.412147 57.403548 57.400936 57.392487 57.390941 57.380922 57.385772 80.079804 80.062964 4.991135686461D+02 PT2413.200S 2017-11-18T08:23:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15945 0.83084 0.84009 0.81079 0.83614 1.10812 1.05278 0.10132 0.31786 0.29243 1.15940 0.83108 0.84596 0.75708 0.99981 1.04663 0.98639 0.35214 0.32170 0.25442 1.17441 0.81388 0.71792 0.54787 0.83971 0.86365 0.85277 -0.01682 -0.04021 -0.05495 1.17444 0.81395 0.72040 0.50880 0.85264 0.84493 0.84876 -0.07837 0.02117 -0.06043 1.17439 0.81404 0.72351 0.59659 0.85283 0.87829 0.86258 0.09248 0.15145 0.06045 1.17443 0.81398 0.72801 0.59496 0.81714 0.88214 0.86440 0.01216 0.16270 0.12562 1.17430 0.81416 0.71890 0.65555 0.93386 0.84285 0.87538 0.25232 0.11710 0.15308 1.17432 0.81415 0.72273 0.63228 0.87509 0.85993 0.91611 0.15099 0.12096 0.24847 1.17432 0.81419 0.72306 0.63373 0.91900 0.87157 0.85555 0.23541 0.14936 0.10094 1.17422 0.81425 0.72129 0.73622 0.91718 0.88209 0.91862 0.24566 0.17023 0.24397 1.17424 0.81424 0.72184 0.72624 0.92165 0.91216 0.87513 0.25108 0.23294 0.16171 1.17424 0.81423 0.72180 0.72783 0.87505 0.91545 0.91910 0.16580 0.23598 0.24281 0.51920 0.24359 0.51797 0.25616 0.51300 0.24486 0.51690 0.26268 0.51767 0.25438 0.51294 0.27975 0.51756 0.25450 0.51590 0.27915 0.51096 0.28185 0.51075 0.26244 0.51086 0.27503 0.51561 0.24999 0.51080 0.27674 0.51048 0.27685 0.51473 0.24664 0.51035 0.27663 0.51112 0.27923 0.50633 0.22924 0.50187 0.24645 0.50293 0.20787 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.349833 -0.554614 0.301778 0.353714 -0.206608 -0.175550 -0.537507 -0.515016 -0.477131 -0.823729 -0.791226 -0.792277 0.237204 0.225873 0.242140 0.220416 0.227948 0.207301 0.227938 0.204945 0.207200 0.226809 0.214108 0.234399 0.212454 0.212669 0.238624 0.213021 0.209642 0.264426 0.251683 0.289198 0.00000 -4.39663919e-01 -5.21992490e-03 -5.44275519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1175 -0.0133 -1.3834 1.7784 -81.3823 -74.2616 -75.3826 2.3322 -4.7017 -0.6095 -4.3735 2.7473 1.6262 2.3322 -4.7017 -0.6095 -26.3650 14.6360 -2.5778 4.9149 22.1006 -16.4500 4.9002 3.1339 0.6196 0.5422 -1613.9667 -668.7532 -605.2922 99.1301 -63.6445 20.7374 -2.2653 -20.5394 -6.9912 -334.0682 -321.6124 -206.2927 -3.2209 5.1237 -2.5868 0 -501.8255106 8.701E-9 2.122E-5 -3.251569,2.0425291,1.2090399,1.7339436,-3.4956041,-0.4531313 C01 [X(C10H20N2)] -0.4396639 -0.0052199 -0.5442755 @ -0.000014155 0.000050032 0.000006669 -0.000009074 0.000014966 0.000023049 -0.000001661 -0.000000320 -0.000014240 -0.000024122 -0.000031497 -0.000032285 -0.000046648 0.000005994 0.000006415 0.000107581 0.000023105 0.000077736 0.000013695 -0.000014256 0.000021286 -0.000013112 -0.000004326 0.000027748 0.000007160 -0.000012898 0.000008555 0.000025294 -0.000014800 -0.000002728 -0.000020598 0.000045401 -0.000011175 -0.000008984 -0.000016341 -0.000038993 -0.000009155 -0.000000225 0.000001360 -0.000001425 0.000007343 0.000009494 0.000005768 -0.000005688 0.000011999 0.000002379 -0.000011877 -0.000018352 -0.000002655 0.000021122 -0.000027592 0.000000528 -0.000022140 -0.000000231 0.000000162 0.000003315 0.000002551 -0.000016018 -0.000005635 0.000015174 -0.000000350 0.000001984 -0.000007307 0.000001151 -0.000005105 -0.000019145 0.000006893 -0.000001548 -0.000010722 0.000007063 0.000003485 -0.000004517 0.000009669 -0.000004170 -0.000003853 0.000023160 0.000014494 -0.000011943 -0.000018764 -0.000010329 -0.000021872 -0.000011780 -0.000017290 -0.000014859 0.000003001 -0.000012122 -0.000001618 -0.000019167 -0.000023546 0.000005439 0.000007743 -0.000007925 0.000010739 -0.000003578 0.000030796 0.000013218 148.12040000000002 AuxInfo=1/0/N:11,12,10,9,7,8,5,6,4,3,2,1/E:(1,2)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000212641 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,10,9,7,8,5,6,4,3,2,1/E:(1,2)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1547.inp" -scrdir="/scratch/" chk=000212641-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 000212641 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000538 0.000103 0.057367 0.013082 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.041647e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.9639248976 160 368 160 47 47 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 32 32 32 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,10,9,7,8,5,6,4,3,2,1/E:(1,2)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441136 0.000000 2.551179 3.856127 0.000000 3.786783 4.890887 1.589835 0.000000 3.586018 4.531121 2.295325 1.572248 0.000000 1.486368 2.467552 1.571027 2.436926 2.454685 0.000000 2.915059 4.306406 1.567684 2.452627 2.444338 2.520154 0.000000 2.546491 3.149954 2.465424 2.447290 1.559609 1.569908 2.935393 0.000000 3.617805 4.770872 2.472864 2.441658 1.557503 2.990632 1.570259 2.506757 0.000000 3.240486 4.481798 1.533554 2.662997 3.773742 2.608116 2.605316 3.869866 3.865102 0.000000 4.443263 5.253898 2.649754 1.550473 2.618565 2.967331 3.899152 2.988772 3.881445 3.273873 0.000000 5.092970 6.319498 2.627653 1.548646 2.618447 3.877759 2.982425 3.882812 2.955771 3.236341 2.488396 0.000000 4.583845 5.378429 3.349146 2.273011 1.104156 3.441856 3.443251 2.247258 2.246665 4.769389 2.956366 2.974763 0.000000 2.136484 2.671972 2.195812 2.802690 3.156657 1.119515 3.493139 2.214456 3.984869 2.755926 2.729036 4.262395 4.003829 0.000000 2.437162 3.784319 2.209968 3.400681 3.188392 2.654536 1.102357 3.232784 2.226818 3.029546 4.731702 4.076584 4.201480 3.685170 0.000000 3.868751 5.295698 2.213774 2.924362 3.227068 3.490923 1.105512 3.973117 2.233434 2.740155 4.388684 2.888968 4.107421 4.350082 1.786663 0.000000 3.258624 3.494672 3.259196 2.936638 2.223890 2.231809 3.979511 1.104485 3.482332 4.516903 2.914568 4.392365 2.512956 2.365346 4.314890 4.976318 0.000000 2.557728 2.944524 3.193554 3.396216 2.214455 2.213005 3.215360 1.105006 2.634367 4.605482 4.086386 4.713380 2.758319 2.996948 3.216842 4.297998 1.785446 0.000000 4.687270 5.872554 3.221877 2.882083 2.215328 4.007427 2.230285 3.486136 1.104969 4.450508 4.335261 2.814081 2.524014 4.938530 2.992101 2.394523 4.356704 3.644608 0.000000 3.630073 4.593248 3.254845 3.410131 2.213426 3.353827 2.233722 2.673364 1.104491 4.662094 4.737707 4.051346 2.724759 4.418254 2.392775 2.977266 3.647616 2.324367 1.780535 0.000000 3.022414 4.226923 2.197908 3.615725 4.481658 2.928371 2.871407 4.357188 4.330014 1.107566 4.290307 4.223967 5.546249 3.145418 2.895367 2.989197 5.081751 4.900382 4.987330 4.951147 0.000000 4.236249 5.540522 2.190566 2.927168 4.186538 3.565138 2.883517 4.630961 4.118590 1.105990 3.631294 2.927733 5.090576 3.772999 3.477799 2.589184 5.305618 5.378830 4.443450 5.032996 1.777096 0.000000 3.622620 4.624880 2.197725 2.968895 4.216220 2.849358 3.568141 4.137542 4.648095 1.106858 3.017108 3.658296 5.125591 2.539112 3.992591 3.798587 4.537463 4.996677 5.269374 5.448392 1.784882 1.789665 0.000000 4.076918 4.615853 2.944680 2.235818 2.842595 2.653460 4.268857 2.627124 4.226950 3.636347 1.102353 3.487718 3.190815 2.151048 4.914383 4.958508 2.243882 3.704358 4.877981 4.895010 4.500799 4.254860 3.247136 0.000000 4.849467 5.694785 2.942736 2.200581 3.566492 3.469411 4.328251 3.885946 4.631147 3.010707 1.106913 2.760329 4.001349 3.043991 5.143940 4.642814 3.859619 4.981163 5.039579 5.555935 4.052794 3.238373 2.493558 1.783732 0.000000 5.411555 6.170849 3.593568 2.189404 2.970358 3.925596 4.635741 3.591709 4.314988 4.283415 1.106747 2.669430 2.896573 3.739187 5.548381 5.056316 3.357873 4.635114 4.570791 5.164868 5.332981 4.483573 4.053629 1.780044 1.781478 0.000000 5.195753 6.524307 2.829205 2.228523 2.910135 4.208975 2.599571 4.242785 2.635793 3.435188 3.484564 1.102134 3.338922 4.806593 3.672243 2.197954 4.951803 4.882745 2.234952 3.703918 4.241543 2.983606 4.126706 4.399602 3.758898 3.728786 0.000000 5.904954 7.038747 3.570040 2.191209 2.890133 4.611352 3.857654 4.286316 3.422472 4.294981 2.760274 1.106788 2.818338 4.949647 4.951629 3.817286 4.625057 5.099545 3.085779 4.441551 5.305075 4.007457 4.606010 3.759269 3.176756 2.475431 1.783536 0.000000 5.543929 6.775187 3.003007 2.196890 3.571726 4.341097 3.615389 4.640193 3.931677 3.072967 2.673111 1.106564 3.983069 4.524229 4.653554 3.359934 5.077136 5.550124 3.833411 5.033618 4.101940 2.528823 3.316529 3.734776 2.479335 2.910605 1.782638 1.782377 0.000000 1.029856 2.015248 2.703628 4.171704 4.273432 2.099041 3.087548 3.437079 4.154465 2.893589 4.835203 5.325292 5.334816 2.541265 2.514141 3.830499 4.152788 3.548937 5.144020 4.279397 2.358480 3.873049 3.305208 4.574408 5.029342 5.878878 5.364808 6.255143 5.611169 0.000000 2.088124 1.035637 4.090746 4.959147 4.755531 2.612618 4.857184 3.302977 5.287185 4.606061 5.007182 6.451961 5.533612 2.375537 4.511658 5.840060 3.345482 3.337281 6.380499 5.237971 4.472336 5.703488 4.500928 4.219398 5.385305 5.909092 6.819672 7.122892 6.822087 2.570931 0.000000 2.042339 1.025217 4.361029 5.228036 4.557194 2.948058 4.583177 3.131661 4.752078 5.223671 5.663529 6.659889 5.278429 3.317278 4.033705 5.630231 3.439879 2.599346 5.844160 4.361477 5.036907 6.238186 5.448244 5.003864 6.258720 6.472078 6.820188 7.280034 7.250306 2.808949 1.706333 0.000000 C10H20N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,10,9,7,8,5,6,4,3,2,1/E:(1,2)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4035865 0.7489785 0.7248403 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= 6328 NPrTT= 31188 LenC2= 6185 LenP2D= 21632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.16D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -501.521230360562 -501.602112837575 -0.080882477013 -501.821148584165 -0.219035746589 -501.822722830844 -0.001574246680 -501.825610781202 -0.002887950358 -501.825632359925 -0.000021578723 -501.825639305579 -0.000006945654 -501.825418522795 0.000220782785 -501.825419147671 -0.000000624876 -501.825419112289 0.000000035381 -501.825419236718 -0.000000124429 -501.825419237614 -0.000000000895 -501.825419237797 -0.000000000183 -501.825419237808 -0.000000000011 -501.825419237802 0.000000000006 -501.825419238 15 4.991140070418e+02 -2.785493431358e+03 9.745900801810e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049449. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.08D+02 2.48D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 7.35D+00 5.29D-01. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 1.16D-02 9.82D-03. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 4.46D-06 2.39D-04. 40 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 1.51D-10 1.11D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 7.54D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 427 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.146 -1.920 110.943 1.695 0.029 109.846 193.024 -3.340 180.794 2.036 -0.218 183.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1685.700S 2017-11-18T08:30:26.000+01:00 -13.99766 -13.99142 -9.91714 -9.90383 -9.90267 -9.89051 -9.88193 -9.88125 -9.87944 -9.87763 -9.87604 -9.87576 -0.86845 -0.78979 -0.70271 -0.67768 -0.67070 -0.64502 -0.60246 -0.58908 -0.55956 -0.52918 -0.47109 -0.45528 -0.44303 -0.42818 -0.42047 -0.41867 -0.40165 -0.38185 -0.36126 -0.35578 -0.34468 -0.34096 -0.33289 -0.32805 -0.32337 -0.30982 -0.29308 -0.28384 -0.27237 -0.26861 -0.26714 -0.24530 -0.24148 -0.18324 -0.17154 0.05975 0.06184 0.08083 0.08578 0.09997 0.10634 0.11254 0.12239 0.12601 0.12974 0.13199 0.14098 0.14406 0.15147 0.15441 0.15866 0.16282 0.16685 0.17405 0.18365 0.19158 0.19758 0.20043 0.21510 0.21797 0.22835 0.23164 0.24581 0.24748 0.27123 0.27268 0.27420 0.28634 0.30473 0.30985 0.31612 0.32111 0.32883 0.35050 0.35952 0.37275 0.37714 0.38923 0.41062 0.41933 0.42021 0.43141 0.44918 0.46688 0.47687 0.48060 0.48462 0.49716 0.50223 0.51475 0.53272 0.53788 0.55444 0.57152 0.57962 0.60574 0.61927 0.64138 0.65790 0.69370 0.74628 0.77084 0.79831 0.84807 0.87948 0.90855 0.91834 0.94395 0.95547 0.96738 0.97115 1.00841 1.02981 1.04858 1.06299 1.07752 1.08762 1.09445 1.11220 1.14779 1.16289 1.17189 1.17684 1.19769 1.20623 1.24724 1.25626 1.26801 1.28674 1.30694 1.33565 1.36453 1.38809 1.48482 1.52316 1.58237 22.45731 22.60142 22.62724 22.64537 22.65818 22.66896 22.69489 22.69999 22.71167 22.72785 31.44326 31.52820 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.349950 -0.554574 0.302074 0.353944 -0.206873 -0.175541 -0.537692 -0.514918 -0.476768 -0.823920 -0.791155 -0.792255 0.237210 0.225887 0.242129 0.220407 0.227910 0.207273 0.227799 0.204886 0.207216 0.226847 0.214129 0.234378 0.212411 0.212632 0.238586 0.213005 0.209635 0.264430 0.251667 0.289192 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.085520 -0.013714 0.302074 0.353944 0.030337 0.050346 -0.075157 -0.079735 -0.044083 -0.175729 -0.131734 -0.131029 0.00000 -4.43351581e-01 7.43818175e-02 5.36042343e-01 1.27146280e+02 -1.91953632e+00 1.10942875e+02 1.69480463e+00 2.85754349e-02 1.09845823e+02 -26.1718 -23.5163 -11.5859 -0.0005 -0.0003 0.0004 81.9620 109.1503 154.4137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.3793 109.0420 154.3489 179.8641 187.1342 203.6886 221.7378 244.9189 267.7765 288.7692 316.7533 348.8361 353.6651 375.9861 414.3065 472.0117 483.7200 517.9897 568.4530 580.0559 640.0314 666.8818 727.4989 758.3107 787.6107 818.6112 830.6041 881.6133 908.6784 932.4590 939.0215 943.0423 953.8785 976.0615 989.5519 1030.3573 1041.6172 1072.2402 1091.5597 1094.6358 1135.7643 1146.5619 1152.0599 1166.4612 1198.7527 1208.0179 1218.8554 1228.5585 1233.5705 1246.3448 1265.3917 1273.0212 1294.0254 1300.6231 1315.3228 1364.6487 1379.2217 1382.3478 1399.1856 1448.0008 1452.9028 1458.7393 1469.8106 1472.3798 1475.3147 1481.8844 1483.7002 1491.2041 1496.9545 1661.7131 2851.3886 2963.7395 2973.4375 2978.1239 2998.3485 3002.4038 3010.0169 3043.8472 3045.8928 3051.3604 3053.8364 3058.6523 3060.9288 3062.9038 3079.8490 3088.9689 3093.4896 3322.0585 3418.6789 3525.1150 2.6759 2.1851 1.8023 1.3917 1.2402 1.1019 2.0892 2.3469 2.6481 2.1638 1.8550 2.7677 1.4615 2.5666 2.0924 2.7196 2.3289 2.4621 3.8669 3.2654 3.2071 1.9712 2.3157 1.3518 2.0390 1.8728 1.9246 2.3014 2.2422 1.6649 1.6343 1.5086 2.0005 2.3378 1.4172 1.7211 2.1807 1.4685 1.5664 1.5082 2.7798 2.5106 2.0093 1.9168 1.9708 1.7868 2.0100 1.7938 1.3953 1.5795 1.8641 1.4502 1.5005 1.6546 1.9652 1.2707 1.2136 1.2322 1.1945 1.1392 1.0717 1.0698 1.0633 1.0560 1.0567 1.0660 1.0681 1.0634 1.0612 1.0653 1.0818 1.0362 1.0378 1.0377 1.0608 1.0606 1.0640 1.0891 1.0969 1.0992 1.1029 1.0978 1.0989 1.1023 1.1018 1.0964 1.0961 1.0504 1.0753 1.0897 0.0104 0.0153 0.0253 0.0265 0.0256 0.0269 0.0605 0.0829 0.1119 0.1063 0.1097 0.1984 0.1077 0.2138 0.2116 0.3570 0.3211 0.3892 0.7362 0.6473 0.7741 0.5165 0.7221 0.4580 0.7452 0.7394 0.7823 1.0539 1.0908 0.8529 0.8491 0.7905 1.0724 1.3122 0.8176 1.0765 1.3940 0.9947 1.0996 1.0648 2.1127 1.9446 1.5713 1.5366 1.6686 1.5363 1.7594 1.5952 1.2510 1.4456 1.7586 1.3846 1.4804 1.6491 2.0032 1.3942 1.3602 1.3873 1.3778 1.4073 1.3330 1.3412 1.3535 1.3488 1.3551 1.3793 1.3854 1.3932 1.4011 1.7332 5.1821 5.3623 5.4062 5.4226 5.6189 5.6328 5.6800 5.9452 5.9960 6.0302 6.0599 6.0510 6.0661 6.0930 6.1577 6.1637 6.1801 6.8298 7.4044 7.9782 0.6531 1.3984 2.0068 1.0454 1.6294 0.1658 1.3007 0.1556 1.7241 3.1427 4.1596 1.4806 15.5093 1.8703 0.0516 0.4900 20.9922 20.4124 1.8778 3.3804 5.1108 163.8124 20.3151 85.5484 17.0578 3.9093 2.2937 1.2434 0.9899 4.7278 2.0908 1.8752 2.2100 1.5644 0.9445 1.3323 5.6048 5.1158 0.9096 2.4407 7.4344 22.1094 3.0583 0.7055 4.1700 6.3072 3.0176 1.7174 9.8869 0.8856 0.7158 1.6148 0.2656 2.8260 3.4460 17.6426 7.0314 14.8931 27.2872 2.4952 4.2816 0.3319 21.0392 13.7353 1.9882 3.9528 11.1876 9.8399 7.3240 20.2505 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