Gaussian 09 GINC-KIMIK2073 CBGUSER 000214869 EM64L-G09RevD.01 24-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 182.15649999999994 0 1 AuxInfo=1/0/N:7,8,11,12,15,13,14,9,10,3,5,4,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s6;s6;s1;s1;s9;s10;s13s14;s2;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31001.inp" -scrdir="/scratch/" chk=000214869.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 000214869 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 5 11 12 3 5 6 16 4 17 18 7 8 19 20 21 9 10 22 23 24 25 26 27 13 28 14 29 30 31 32 33 34 35 15 36 15 37 38 1.5014 1.4929 1.4946 1.5449 1.5513 1.5158 1.1254 1.5454 1.1052 1.1095 1.5344 1.5326 1.1211 1.1117 1.1091 1.4044 1.4037 1.0947 1.0945 1.0975 1.0948 1.0938 1.0987 1.3968 1.0879 1.3976 1.0889 1.103 1.0994 1.1011 1.1015 1.0993 1.1019 1.3987 1.0885 1.398 1.0886 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 11 3 3 3 5 5 6 2 2 2 4 4 17 3 3 3 7 7 8 1 1 1 2 2 20 2 2 9 4 4 4 22 22 23 4 4 4 25 25 26 6 6 13 6 6 14 1 1 1 30 30 31 1 1 1 33 33 34 9 9 15 10 10 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 12 12 5 6 16 6 16 16 4 17 18 17 18 18 7 8 19 8 19 19 2 20 21 20 21 21 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 36 36 15 37 37 14 38 38 111.2426 110.5905 109.9778 111.6777 109.7335 107.9795 111.1939 107.2807 108.8537 114.533 110.2115 109.2312 109.2897 107.9999 105.1317 111.2152 112.2977 106.7936 110.6459 107.8248 107.8269 108.919 108.857 113.0995 108.9703 110.9111 105.9666 121.0816 119.7544 119.1606 111.5032 111.37 111.3023 107.7468 107.3539 107.351 111.2488 111.5648 111.4234 107.6299 107.1749 107.5807 120.3445 119.8574 119.7976 120.3473 119.9131 119.7395 109.1868 114.9498 108.8995 107.9448 107.1507 108.4337 108.9677 115.0232 108.8993 108.5741 106.9214 108.1575 120.2453 119.8546 119.9001 120.2367 119.8122 119.9511 119.6646 120.1553 120.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 5 5 5 6 6 6 16 16 16 3 3 3 6 6 6 16 16 16 3 3 5 5 16 16 2 2 2 17 17 17 18 18 18 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 2 2 10 10 2 2 9 9 6 6 28 28 6 6 29 29 9 9 36 36 10 10 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 20 21 2 20 21 30 31 32 30 31 32 33 34 35 33 34 35 4 17 18 4 17 18 4 17 18 1 20 21 1 20 21 1 20 21 9 10 9 10 9 10 7 8 19 7 8 19 7 8 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 15 36 15 36 15 37 15 37 14 38 14 38 13 38 13 38 -84.9237 156.3783 38.882 152.5547 33.8566 -83.6396 57.3126 -64.1332 174.0024 -179.8129 58.7412 -63.1232 -61.7899 60.3607 -178.0839 174.9529 -62.8965 58.6589 95.398 -28.3119 -143.3384 -140.8293 95.4608 -19.5657 -22.3168 -146.0266 98.9469 -142.5398 -23.9127 92.3651 94.5153 -146.8577 -30.5798 -24.406 94.221 -149.5011 -62.3141 117.0082 61.7411 -118.9366 179.7153 -0.9624 63.4943 -61.1151 -179.1095 -172.3043 63.0863 -54.9081 -58.4435 176.9471 58.9527 56.4576 176.8528 -63.3915 -178.0075 -57.6124 62.1433 -60.31 60.0851 179.8408 -177.5835 -57.3783 62.8839 57.4934 177.6987 -62.0392 -60.2028 60.0024 -179.7354 179.6893 -0.0569 0.3631 -179.3831 -179.6682 0.3036 -0.3329 179.639 -0.1435 179.9562 179.6029 -0.2974 0.083 -179.989 -179.889 0.0391 -0.1102 -179.9898 179.79 -0.0896 0.1404 -179.98 -179.7875 0.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46137 LenC2= 8764 LenP2D= 28834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.07D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00253 0.00313 0.00323 0.00400 0.00442 0.00453 0.00605 0.00658 0.01488 0.01876 0.02011 0.02079 0.02083 0.02107 0.02112 0.02117 0.02120 0.02121 0.03515 0.03592 0.04202 0.04450 0.04716 0.04803 0.05034 0.05208 0.05426 0.05481 0.05493 0.05532 0.05582 0.05928 0.06804 0.06934 0.07183 0.07276 0.08857 0.09310 0.12692 0.13010 0.14804 0.15471 0.15954 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16013 0.16031 0.16039 0.16061 0.16117 0.16163 0.16315 0.17541 0.17852 0.18149 0.18733 0.19873 0.21954 0.22000 0.23098 0.23425 0.24907 0.25417 0.27685 0.28637 0.28769 0.29227 0.29851 0.30854 0.31159 0.31476 0.32421 0.32662 0.32748 0.33037 0.33098 0.33361 0.33474 0.33540 0.33552 0.33581 0.33748 0.33896 0.34051 0.34216 0.34272 0.34302 0.34369 0.34791 0.34931 0.34986 0.35048 0.35098 0.35255 0.36369 0.41589 0.41673 0.44796 0.45699 0.45798 0.48871 RFO step: Lambda=-3.91239466D-08. 1 2 3 0.00144030 0.00000102 0.00000000 0.00000060 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.80051 2.79348 2.79361 2.97032 2.94973 2.89297 2.09185 2.94473 2.09881 2.09253 2.92757 2.92538 2.10069 2.08697 2.12073 2.68493 2.68159 2.09017 2.09017 2.09077 2.09071 2.09131 2.09049 2.66921 2.07287 2.67133 2.07405 2.07999 2.11724 2.08840 2.08789 2.11762 2.08846 2.67341 2.07185 2.67197 2.07164 2.07089 1.99074 1.95389 1.94338 1.92033 1.91990 1.89642 1.99028 1.84809 1.88521 2.02270 1.89965 1.90297 1.90557 1.87409 1.85131 1.94840 1.98624 1.84723 1.93074 1.86985 1.87411 1.99635 1.86076 1.95072 1.88324 1.90793 1.85789 2.11564 2.10654 2.06001 1.94100 1.93360 1.94377 1.88661 1.88221 1.87400 1.92709 1.94669 1.94380 1.87970 1.87689 1.88697 2.11224 2.08831 2.08261 2.11560 2.07835 2.08923 1.92737 1.96944 1.90887 1.87919 1.88938 1.88749 1.91773 1.98231 1.91062 1.88527 1.88531 1.87987 2.09960 2.09088 2.09271 2.09639 2.09186 2.09493 2.08250 2.10024 2.10044 -1.27341 2.92984 0.90640 2.78323 0.70329 -1.32015 1.01360 -1.09047 3.09105 -3.03764 1.14147 -0.96019 -0.98095 1.13280 -3.04868 3.05057 -1.11885 0.98285 1.66926 -0.48573 -2.49787 -2.40709 1.72110 -0.29104 -0.34669 -2.50169 1.76935 -2.66211 -0.59487 1.41881 1.45447 -2.76148 -0.74779 -0.61584 1.45140 -2.81810 -1.18771 1.90486 0.97913 -2.21149 3.02817 -0.16245 1.17675 -1.02399 -3.07783 -2.95453 1.12791 -0.92593 -0.95468 3.12776 1.07392 0.93671 3.03537 -1.16323 -3.11560 -1.01694 1.06764 -1.07806 1.02060 3.10518 -3.08759 -0.99826 1.11166 0.98558 3.07492 -1.09835 -1.04933 1.04001 -3.13326 3.10325 -0.03090 0.00942 -3.12474 -3.10175 0.04152 -0.00765 3.13562 -0.00436 3.13968 3.12982 -0.00933 0.00080 -3.13899 3.14070 0.00091 -0.00272 3.14141 3.13643 -0.00262 0.00447 -3.13966 -3.13892 0.00013 -0.00004 -0.00005 -0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 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 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 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 -0.00011 -0.00003 -0.00004 -0.00009 0.00019 -0.00008 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00005 0.00000 0.00000 -0.00002 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00004 0.00009 0.00001 0.00021 -0.00013 -0.00014 -0.00001 0.00004 -0.00015 0.00010 0.00006 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00010 0.00005 0.00003 0.00005 -0.00005 0.00005 -0.00014 0.00016 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00000 0.00004 -0.00002 0.00005 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0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00011 0.00024 0.00020 -0.00003 0.00018 -0.00004 -0.00006 -0.00011 0.00006 -0.00007 0.00008 0.00011 0.00000 -0.00006 -0.00009 -0.00003 0.00003 0.00003 0.00002 0.00000 -0.00005 0.00002 0.00014 0.00015 -0.00005 -0.00019 -0.00008 -0.00011 0.00012 -0.00001 -0.00004 0.00000 0.00007 0.00000 -0.00003 -0.00002 -0.00006 -0.00001 0.00009 0.00001 0.00001 -0.00003 0.00002 -0.00009 0.00007 -0.00001 0.00006 -0.00006 0.00001 0.00011 0.00007 -0.00012 -0.00008 -0.00001 0.00004 0.00009 0.00005 -0.00006 -0.00010 -0.00003 -0.00002 0.00006 -0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00027 -0.00032 -0.00038 -0.00085 -0.00090 -0.00096 -0.00053 -0.00046 -0.00058 0.00006 0.00013 0.00001 0.00011 0.00012 0.00018 -0.00041 -0.00040 -0.00034 -0.00036 -0.00039 -0.00039 -0.00034 -0.00036 -0.00037 -0.00018 -0.00021 -0.00021 0.00093 0.00108 0.00086 0.00076 0.00092 0.00070 0.00079 0.00095 0.00073 0.00173 0.00168 0.00178 0.00173 0.00164 0.00159 -0.00002 -0.00005 -0.00002 0.00005 0.00002 0.00005 -0.00008 -0.00011 -0.00008 -0.00016 -0.00018 -0.00016 -0.00013 -0.00015 -0.00012 -0.00018 -0.00020 -0.00017 -0.00010 -0.00014 -0.00013 -0.00011 -0.00014 -0.00013 -0.00009 -0.00013 -0.00012 0.00016 0.00029 0.00020 0.00033 -0.00021 -0.00011 -0.00026 -0.00016 0.00001 -0.00005 -0.00012 -0.00018 0.00010 0.00008 0.00000 -0.00002 -0.00017 -0.00007 -0.00011 -0.00001 0.00012 0.00002 0.00013 0.00004 2.80034 2.79334 2.79348 2.97024 2.95003 2.89289 2.09183 2.94475 2.09880 2.09257 2.92757 2.92539 2.10071 2.08697 2.12072 2.68501 2.68152 2.09016 2.09015 2.09076 2.09070 2.09129 2.09046 2.66914 2.07285 2.67137 2.07404 2.08004 2.11718 2.08840 2.08793 2.11757 2.08847 2.67343 2.07185 2.67192 2.07163 2.07089 1.99086 1.95412 1.94357 1.92029 1.92008 1.89638 1.99022 1.84797 1.88527 2.02263 1.89973 1.90309 1.90557 1.87404 1.85123 1.94837 1.98626 1.84726 1.93076 1.86985 1.87406 1.99638 1.86089 1.95087 1.88320 1.90774 1.85781 2.11553 2.10666 2.05999 1.94097 1.93360 1.94384 1.88662 1.88219 1.87398 1.92703 1.94667 1.94388 1.87971 1.87690 1.88694 2.11226 2.08822 2.08268 2.11559 2.07841 2.08918 1.92738 1.96955 1.90894 1.87907 1.88930 1.88749 1.91777 1.98241 1.91067 1.88521 1.88521 1.87984 2.09958 2.09094 2.09267 2.09640 2.09183 2.09496 2.08251 2.10021 2.10047 -1.27368 2.92952 0.90602 2.78238 0.70239 -1.32111 1.01307 -1.09093 3.09047 -3.03758 1.14160 -0.96017 -0.98085 1.13292 -3.04851 3.05016 -1.11925 0.98251 1.66890 -0.48612 -2.49827 -2.40743 1.72074 -0.29141 -0.34688 -2.50189 1.76914 -2.66118 -0.59379 1.41968 1.45523 -2.76056 -0.74710 -0.61504 1.45235 -2.81737 -1.18598 1.90654 0.98091 -2.20976 3.02980 -0.16086 1.17674 -1.02404 -3.07785 -2.95448 1.12793 -0.92588 -0.95476 3.12765 1.07384 0.93655 3.03519 -1.16339 -3.11573 -1.01709 1.06751 -1.07824 1.02040 3.10501 -3.08770 -0.99840 1.11153 0.98547 3.07477 -1.09848 -1.04942 1.03988 -3.13337 3.10341 -0.03061 0.00962 -3.12441 -3.10195 0.04142 -0.00791 3.13546 -0.00435 3.13963 3.12970 -0.00951 0.00090 -3.13891 3.14070 0.00090 -0.00289 3.14134 3.13632 -0.00264 0.00459 -3.13964 -3.13879 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.007685 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.172459e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 5 11 12 3 5 6 16 4 17 18 7 8 19 20 21 9 10 22 23 24 25 26 27 13 28 14 29 30 31 32 33 34 35 15 36 15 37 38 1.482 1.4782 1.4783 1.5718 1.5609 1.5309 1.107 1.5583 1.1106 1.1073 1.5492 1.548 1.1116 1.1044 1.1222 1.4208 1.419 1.1061 1.1061 1.1064 1.1064 1.1067 1.1062 1.4125 1.0969 1.4136 1.0975 1.1007 1.1204 1.1051 1.1049 1.1206 1.1052 1.4147 1.0964 1.4139 1.0963 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 11 3 3 3 5 5 6 2 2 2 4 4 17 3 3 3 7 7 8 1 1 1 2 2 20 2 2 9 4 4 4 22 22 23 4 4 4 25 25 26 6 6 13 6 6 14 1 1 1 30 30 31 1 1 1 33 33 34 9 9 15 10 10 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 12 12 5 6 16 6 16 16 4 17 18 17 18 18 7 8 19 8 19 19 2 20 21 20 21 21 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 36 36 15 37 37 14 38 38 114.0613 111.9494 111.3472 110.0266 110.0023 108.6571 114.0347 105.8877 108.0145 115.892 108.8417 109.0323 109.181 107.3775 106.0725 111.6348 113.803 105.8387 110.6232 107.1346 107.3785 114.3826 106.6135 111.7683 107.902 109.3162 106.4494 121.2173 120.6957 118.0297 111.2113 110.7869 111.3699 108.0951 107.8428 107.3721 110.414 111.537 111.3713 107.6986 107.5378 108.1152 121.0224 119.6514 119.3249 121.2149 119.0808 119.7042 110.4303 112.8405 109.37 107.6698 108.2533 108.1452 109.878 113.5782 109.4707 108.0182 108.0201 107.7085 120.298 119.7985 119.9033 120.1142 119.8549 120.0308 119.3186 120.3347 120.3465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 5 5 5 6 6 6 16 16 16 3 3 3 6 6 6 16 16 16 3 3 5 5 16 16 2 2 2 17 17 17 18 18 18 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 2 2 10 10 2 2 9 9 6 6 28 28 6 6 29 29 9 9 36 36 10 10 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 20 21 2 20 21 30 31 32 30 31 32 33 34 35 33 34 35 4 17 18 4 17 18 4 17 18 1 20 21 1 20 21 1 20 21 9 10 9 10 9 10 7 8 19 7 8 19 7 8 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 15 36 15 36 15 37 15 37 14 38 14 38 13 38 13 -72.9607 167.8675 51.9331 159.4672 40.2955 -75.6389 58.0751 -62.4795 177.1044 -174.0439 65.4015 -55.0147 -56.2045 64.9049 -174.6765 174.785 -64.1056 56.3129 95.6417 -27.8304 -143.1177 -137.9161 98.6118 -16.6755 -19.8641 -143.3362 101.3765 -152.5275 -34.0837 81.2921 83.3349 -158.2212 -42.8454 -35.2849 83.159 -161.4652 -68.0505 109.1406 56.1 -126.7088 173.5011 -9.3078 67.4231 -58.6702 -176.3467 -169.2822 64.6245 -53.052 -54.6993 179.2074 61.5309 53.6696 173.9139 -66.6484 -178.5109 -58.2666 61.1711 -61.7683 58.4759 177.9137 -176.906 -57.1959 63.6936 56.4696 176.1797 -62.9307 -60.1221 59.588 -179.5224 177.8033 -1.7706 0.5395 -179.0344 -177.717 2.379 -0.4383 179.6577 -0.2496 179.8903 179.3256 -0.5345 0.0456 -179.8511 179.949 0.0523 -0.1557 179.9897 179.7042 -0.1504 0.2564 -179.8891 -179.8471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15955 0.83073 0.84399 0.76452 0.90688 0.97625 1.08157 0.05026 0.17809 0.30191 1.17428 0.81392 0.72092 0.63325 0.86442 0.85849 0.91501 0.00826 0.02305 0.14565 1.17431 0.81412 0.72314 0.65682 0.89064 0.87936 0.88607 0.13107 0.15727 0.16119 1.17435 0.81415 0.72504 0.54933 0.85889 0.87789 0.86898 0.03763 0.08218 0.05778 1.17438 0.81406 0.72947 0.68342 0.93871 0.84535 0.83262 0.22036 0.08904 0.14355 1.17440 0.81383 0.75853 0.38701 0.91673 0.75053 0.92151 -0.15510 0.21104 -0.26492 1.17423 0.81430 0.72665 0.68241 0.92016 0.91571 0.88376 0.22003 0.21898 0.15727 1.17422 0.81430 0.72572 0.68879 0.89527 0.90746 0.92013 0.18047 0.18865 0.23506 1.17433 0.81401 0.75050 0.52555 0.93106 0.77495 0.93241 0.06722 0.25039 0.16933 1.17436 0.81399 0.75183 0.53649 0.92849 0.77077 0.93342 0.09281 0.25017 0.21775 1.17428 0.81427 0.73354 0.70317 0.83753 0.91401 0.93207 0.13021 0.19739 0.21103 1.17430 0.81429 0.73569 0.68469 0.85904 0.88156 0.93684 0.14987 0.17499 0.22571 1.17438 0.81409 0.75423 0.52236 0.92830 0.75621 0.93750 0.01636 0.24468 0.10808 1.17439 0.81410 0.75524 0.51323 0.93096 0.75629 0.93462 0.03335 0.24509 0.07415 1.17438 0.81415 0.75391 0.52342 0.94170 0.76725 0.91584 0.14430 0.24531 -0.02595 0.50745 0.28175 0.51760 0.27621 0.51386 0.27039 0.51370 0.29387 0.51632 0.26018 0.51686 0.25298 0.51582 0.26340 0.51552 0.27069 0.51550 0.27467 0.51575 0.27034 0.51741 0.27741 0.51427 0.24258 0.52096 0.24108 0.52018 0.23383 0.51439 0.21874 0.51569 0.28729 0.51533 0.26416 0.51552 0.25535 0.51688 0.28474 0.51464 0.26367 0.52037 0.25440 0.52029 0.25277 0.52018 0.24951 0.2695 0.4945 -0.7358 0.9266 -90.2780 -93.6409 -90.6190 0.2497 -1.9178 -0.9464 1.2346 -2.1282 0.8936 0.2497 -1.9178 -0.9464 -83.1850 1.4554 -2.6801 -5.1390 -6.8534 -2.1771 -31.3408 -3.6672 4.8936 -0.0406 -2806.1776 -1713.4791 -566.8145 19.0330 -107.7943 12.6503 -0.1950 -113.9475 -18.9544 -799.2628 -562.1529 -391.8114 -17.1179 -36.6676 2.4459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:7,8,11,12,15,13,14,9,10,3,5,4,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s6;s6;s1;s1;s9;s10;s13s14;s2;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.557866 0.000000 3.858694 1.571826 0.000000 4.551158 2.652932 1.558286 0.000000 1.481966 1.560932 2.566629 3.505239 0.000000 3.340312 1.530891 2.541741 3.838474 2.593582 0.000000 5.193537 3.230897 2.570681 1.549204 4.418292 4.113818 0.000000 4.181726 3.186937 2.602283 1.548046 3.422278 4.654464 2.546743 0.000000 4.056069 2.572344 3.191229 4.701089 3.162915 1.420805 5.213599 5.564462 0.000000 4.102301 2.564218 3.557086 4.554188 3.736165 1.419038 4.338088 5.429973 2.434600 0.000000 1.478245 3.188471 4.692340 5.611791 2.483504 3.290415 6.061813 5.495463 3.837723 3.768032 0.000000 1.478313 3.837855 4.884169 5.407866 2.453453 4.736187 6.226777 4.677243 5.273017 5.575195 2.441640 0.000000 5.211495 3.873369 4.468297 5.935979 4.505748 2.466244 6.256723 6.906424 1.412483 2.815947 4.674551 6.438124 0.000000 5.250443 3.870158 4.738498 5.821038 4.928576 2.468021 5.547116 6.799603 2.819695 1.413606 4.620558 6.691173 2.441233 0.000000 5.727153 4.388730 5.117758 6.421779 5.247022 2.858450 6.406588 7.447385 2.452086 2.450141 5.022096 7.073261 1.414707 1.413948 0.000000 2.595901 1.106961 2.192997 2.663271 2.146603 2.148756 2.807194 3.009081 3.454917 2.609501 3.262551 3.902213 4.614219 4.020997 4.846417 0.000000 4.021203 2.198123 1.110640 2.190669 2.570159 3.106453 3.516324 2.885341 3.342493 4.342486 4.926775 4.808584 4.662506 5.427511 5.565870 3.031994 0.000000 4.702644 2.198174 1.107322 2.164516 3.433779 2.512947 2.735733 3.526372 2.981578 3.342839 5.305050 5.841223 4.036147 4.311442 4.606455 2.803467 1.772189 0.000000 5.510140 3.557267 2.146989 1.111638 4.337780 4.605796 2.156509 2.158744 5.256075 5.375119 6.585241 6.272668 6.440341 6.538767 7.011567 3.729943 2.419324 2.447377 0.000000 2.086084 2.171622 2.581037 3.151673 1.104375 3.486883 4.302183 2.711209 4.035346 4.638695 3.390727 2.512053 5.428083 5.893733 6.228519 2.612763 2.368030 3.623758 3.878285 0.000000 2.165458 2.203368 2.988640 4.198957 1.122243 2.727006 5.225493 4.273538 2.747959 4.028073 2.725373 2.874625 4.036726 5.001567 5.010549 3.064207 2.674941 3.671354 4.863238 1.783530 0.000000 5.804130 3.540614 2.786005 2.205306 4.929842 4.043273 1.106072 3.517464 5.027101 4.116632 6.492166 6.961692 5.891457 5.134782 5.945356 3.283149 3.757419 2.489441 2.517874 4.968233 5.591787 0.000000 6.003431 4.256845 3.532411 2.199925 5.308137 5.212301 1.106072 2.788832 6.312840 5.386643 6.964221 6.905865 7.357069 6.577968 7.480175 3.753507 4.354900 3.729604 2.489693 5.040076 6.163737 1.790740 0.000000 4.641764 2.972278 2.891670 2.207547 4.148066 3.811084 1.106387 2.821197 5.093721 3.820592 5.402633 5.746434 6.103516 5.087784 6.108860 2.217320 3.924444 3.174094 3.094414 4.192999 5.067546 1.788132 1.782764 0.000000 5.135402 4.213995 3.553644 2.194368 4.500997 5.642582 2.768567 1.106357 6.603521 6.291388 6.461224 5.530481 7.916015 7.658037 8.386079 3.891362 3.865084 4.345439 2.497857 3.761503 5.372993 3.787547 2.551445 3.133147 0.000000 4.210588 3.506721 2.859226 2.208847 3.340397 4.983539 3.519989 1.106676 5.670682 5.971474 5.600270 4.445488 7.062375 7.308140 7.787113 3.609590 2.701680 3.852982 2.511344 2.387967 4.005750 4.381241 3.795829 3.854807 1.786954 0.000000 3.396793 2.905068 2.906716 2.206427 2.988723 4.394883 2.835184 1.106238 5.446303 5.058872 4.711771 3.909293 6.774716 6.468226 7.218504 2.468296 3.327077 3.890967 3.096042 2.417334 4.007431 3.854190 3.181271 2.660316 1.784767 1.791591 0.000000 4.070703 2.780009 3.121638 4.676735 2.973888 2.182650 5.490051 5.424988 1.096916 3.432797 4.072659 5.068078 2.171631 3.916500 3.440438 3.831375 2.896060 3.068113 5.106070 3.676375 2.265594 5.400361 6.549022 5.509058 6.494384 5.319569 5.418538 0.000000 4.138631 2.757608 3.757393 4.405608 3.976317 2.175371 3.899427 5.168582 3.429878 1.097540 3.941340 5.601727 3.913482 2.177263 3.442242 2.340484 4.696310 3.672678 5.320328 4.769823 4.530226 3.784905 4.851820 3.174037 5.908970 5.869585 4.691102 4.341667 0.000000 2.129000 2.864326 4.425889 5.399368 2.739225 2.589249 5.634817 5.548733 3.293514 2.772949 1.100685 3.398176 3.989021 3.573654 4.113721 2.867054 4.849677 4.852829 6.388189 3.767301 3.029683 5.920024 6.593083 4.929682 6.504891 5.819015 4.810799 3.808881 2.965639 0.000000 2.174001 3.688537 5.078469 6.188352 2.818365 3.575526 6.796556 6.140135 3.693568 4.222610 1.120398 2.790549 4.408805 4.864862 4.949950 4.042868 5.116214 5.625287 7.067170 3.731781 2.593241 7.151576 7.748402 6.249209 7.166499 6.087943 5.474912 3.763119 4.639449 1.793162 0.000000 2.119007 4.133028 5.649153 6.415218 3.425455 4.270187 6.750378 6.144620 4.886641 4.520504 1.105134 2.648571 5.615562 5.302341 5.806086 3.992261 5.931363 6.294007 7.435444 4.194675 3.756501 7.245598 7.576332 5.978554 7.023237 6.291352 5.239452 5.167302 4.519872 1.787408 1.802172 0.000000 2.125291 4.002500 4.757255 5.011739 2.679229 5.168949 5.927346 4.031769 5.778226 6.072123 3.398037 1.104864 7.053249 7.299021 7.733557 4.011731 4.622825 5.808741 5.802259 2.264116 3.247270 6.770473 6.475406 5.554276 4.781127 3.693203 3.329116 5.490052 6.016096 4.231214 3.811794 3.643814 0.000000 2.183213 4.332747 5.296372 6.008193 2.810616 5.066545 6.977017 5.366159 5.306843 6.040264 2.791047 1.120596 6.411530 7.034834 7.201768 4.637867 5.017371 6.203191 6.772222 2.894884 2.787383 7.639891 7.709298 6.592522 6.273797 4.956741 4.748799 4.933233 6.246851 3.817023 2.675818 3.088805 1.800667 0.000000 2.120370 4.636629 5.800434 6.232509 3.404440 5.436028 6.883630 5.432553 6.056363 6.072931 2.660300 1.105168 7.122018 7.138918 7.613258 4.510094 5.833184 6.736731 7.157969 3.538072 3.868965 7.648719 7.510563 6.271201 6.186435 5.307389 4.537411 5.969751 5.985244 3.647278 3.115022 2.385655 1.788181 1.797371 0.000000 5.952966 4.747347 5.200813 6.715845 5.197758 3.455191 7.162195 7.681335 2.176311 3.912307 5.395179 7.051915 1.096378 3.436340 2.179440 5.584463 5.204433 4.745991 7.112616 6.065254 4.535234 6.772612 8.254072 7.093802 8.709388 7.721116 7.617488 2.494578 5.009844 4.837335 4.933627 6.335600 7.680560 6.866527 7.769445 0.000000 6.011040 4.741092 5.609476 6.533228 5.839039 3.456327 6.031235 7.508146 3.915934 2.177834 5.309114 7.456824 3.437216 1.096263 2.180033 4.695678 6.388655 5.158699 7.270003 6.793040 6.005927 5.568927 6.985039 5.483844 8.287043 8.116400 7.125489 5.012747 2.503189 4.217384 5.642951 5.832570 8.076420 7.875872 7.794135 4.345970 0.000000 6.739469 5.484555 6.172106 7.466184 6.311464 3.954318 7.391813 8.529994 3.446077 3.445004 5.921144 8.057928 2.183649 2.183091 1.095870 5.920901 6.594911 5.592470 8.013947 7.303049 6.017035 6.854276 8.446234 7.099366 9.456428 8.871413 8.307488 4.344899 4.349063 5.016349 5.771593 6.630287 8.764376 8.137764 8.553897 2.514769 2.516257 0.000000 0.6473470 0.4336706 0.3053727 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46137 LenC2= 8734 LenP2D= 28633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.76D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -600.822973604491 -600.938679851667 -0.115706247175 -601.158734769210 -0.220054917543 -601.158189644426 0.000545124784 -601.163085990316 -0.004896345889 -601.163580084674 -0.000494094358 -601.163597370787 -0.000017286113 -601.163599621156 -0.000002250369 -601.163826806029 -0.000227184872 -601.163827287370 -0.000000481342 -601.163827225385 0.000000061985 -601.163827355194 -0.000000129809 -601.163827361130 -0.000000005936 -601.163827361420 -0.000000000290 -601.163827361482 -0.000000000062 -601.163827361480 0.000000000001 -601.163827361 16 5.983443600020e+02 -3.451155058703e+03 1.223522821514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 402653184 MDV= 216146488 LenX= 216146488 LenY= 216107631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06027587e-01 1.94532411e-01 -2.89499256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001551996 0.014486781 -0.016887517 -0.001719765 -0.001793253 0.003715909 -0.001396233 -0.010517810 -0.005558201 0.002587738 -0.006265522 -0.006301190 0.011839296 -0.002382884 0.012198003 0.010026718 0.000039880 0.008190300 -0.000490430 -0.001317787 0.000846127 0.001637694 0.001950008 0.002343042 0.002331099 0.000739836 -0.004123726 -0.000213461 -0.001278008 0.003400962 0.002920735 -0.011890249 0.013177958 0.000813224 -0.008671259 0.012774866 -0.003677704 0.000518824 -0.009402992 -0.006267027 -0.001496577 0.009079992 -0.010177489 -0.000319833 -0.000523117 -0.003571880 0.004850983 -0.012864952 0.001205726 0.001775384 -0.002838403 0.001062724 -0.000330651 0.001052144 -0.002010288 0.004126536 0.003263701 -0.002507786 0.002624290 0.004698097 -0.003244955 0.002660181 -0.001434222 -0.005558213 -0.005102464 -0.001205863 0.006113633 -0.003091896 0.002956242 -0.000799489 0.003461186 0.004018605 0.005631252 -0.003995949 0.003030756 0.002707752 0.002646635 -0.007733129 -0.001766089 0.003480636 0.003373972 0.003371650 0.000487470 -0.005115310 0.003290328 -0.000181356 0.004217809 0.000210041 0.001000141 -0.000822291 -0.000894403 0.005429026 -0.009744988 0.000898022 0.002566675 0.001863481 0.001821091 -0.001292660 -0.001544278 -0.003439163 0.005312368 -0.008975414 -0.000557972 0.002092671 0.001732351 -0.002523150 0.000300691 -0.004777997 -0.003208927 -0.000454140 0.004307662 -0.005996295 -0.000167903 -0.000388391 0.016887517 0.005290471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -601.170996157970 -601.171097048448 -0.000100890479 -601.171096798339 0.000000250109 -601.171407058733 -0.000310260393 -601.171407054253 0.000000004480 -601.171407322097 -0.000000267844 -601.171407447394 -0.000000125297 -601.171407451003 -0.000000003609 -601.171407451215 -0.000000000212 -601.171407451239 -0.000000000023 -601.171407451248 -0.000000000010 -601.171407451 11 5.978212967475e+02 -3.427089077489e+03 1.211759240312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 402653184 MDV= 216146488 LenX= 216146488 LenY= 216107631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -13.981781 -9.911013 -9.906501 -9.904423 -9.901298 -9.900991 -9.899719 -9.898710 -9.897510 -9.896989 -9.896885 -9.896682 -9.886476 -9.876264 -9.875697 -0.827006 -0.771986 -0.731349 -0.695811 -0.667569 -0.650078 -0.626173 -0.613000 -0.605694 -0.564467 -0.540258 -0.525724 -0.503636 -0.481877 -0.454377 -0.423571 -0.415656 -0.401912 -0.399226 -0.392362 -0.386525 -0.375989 -0.372598 -0.366019 -0.357154 -0.340265 -0.333971 -0.333371 -0.328176 -0.317208 -0.314871 -0.309278 -0.303847 -0.299743 -0.290669 -0.285639 -0.270569 -0.266268 -0.263111 -0.220351 -0.209135 -0.153402 -0.033571 -0.030188 0.072861 0.085606 0.089251 0.095563 0.099911 0.108348 0.112368 0.116835 0.123425 0.131155 0.131816 0.138750 0.143396 0.145889 0.150192 0.153852 0.159356 0.164442 0.166191 0.172294 0.178162 0.181821 0.188944 0.192398 0.196221 0.204644 0.210966 0.214438 0.221778 0.226233 0.229713 0.237506 0.249287 0.256033 0.262861 0.270646 0.274682 0.283525 0.291571 0.294763 0.297554 0.313634 0.317643 0.324646 0.328237 0.342417 0.343175 0.353277 0.361749 0.366339 0.374324 0.380453 0.387165 0.393547 0.397523 0.402167 0.414349 0.419291 0.430771 0.437524 0.442031 0.449792 0.471290 0.481263 0.486815 0.493781 0.500928 0.504354 0.516341 0.527326 0.533685 0.564912 0.585619 0.602729 0.626723 0.634246 0.646120 0.659155 0.678163 0.699443 0.708242 0.745319 0.774058 0.811721 0.864167 0.879631 0.891800 0.915589 0.933991 0.939913 0.954645 0.962406 0.983037 0.988912 1.003515 1.014293 1.026033 1.041818 1.050454 1.059301 1.071491 1.093884 1.117733 1.132445 1.141676 1.142750 1.161261 1.164934 1.188958 1.203572 1.216711 1.225499 1.265792 1.279023 1.310279 1.324291 1.336107 1.366941 1.408592 1.494325 1.512259 1.573368 22.340973 22.513028 22.540700 22.549814 22.564584 22.613167 22.629397 22.638588 22.650483 22.672565 22.684519 22.700218 22.735280 22.788481 31.542597 22.049958 15.957783 15.955039 15.957669 15.955746 15.955821 15.956297 15.960258 15.957106 15.954526 15.954806 15.957278 15.957686 15.957098 15.957194 1.737294 1.473149 1.350871 1.457593 1.598155 1.554750 1.424441 1.403815 1.366520 1.442467 1.418911 1.473166 1.383440 1.273179 0.983510 1.110180 1.153215 1.241345 0.952644 1.255836 1.201676 1.015282 1.047919 1.182106 1.147678 1.110372 1.115249 1.046062 1.076159 1.092042 1.158646 1.287071 1.154607 1.226219 1.319223 1.285251 1.330679 1.276785 1.307390 1.130129 1.247560 1.653800 1.356943 1.435300 1.098572 1.121492 1.067990 1.316925 1.344332 1.273797 1.342968 1.036603 1.187791 1.185995 1.155422 1.055782 1.130972 1.158888 1.110089 1.199561 1.008500 1.140586 1.052388 1.239278 1.033378 1.319327 1.160856 1.241516 1.228032 1.241546 1.317520 1.164483 1.109859 1.240828 1.548519 1.356946 1.352343 1.252452 1.367547 1.398306 1.280440 1.458659 1.427202 1.347284 1.510421 1.293550 1.343021 1.340342 1.532751 1.552875 1.404850 1.601746 2.017514 1.573701 1.819191 2.111569 1.562956 1.957990 2.293553 2.297147 1.963335 1.998701 1.826502 2.025144 2.295302 1.760201 2.004013 2.139631 2.170010 1.919473 1.917632 1.931152 1.990021 1.839940 2.220708 1.859108 2.112168 1.937760 2.784182 2.356961 1.886748 2.059235 1.941789 2.371830 2.269222 2.418839 2.416973 2.451777 2.883989 2.786086 2.848359 2.937450 2.867884 2.878396 2.946472 2.925075 3.008945 2.964504 2.820844 2.734894 2.882277 2.887257 2.994971 2.682678 2.689109 2.666625 2.653528 2.600662 2.619208 2.650267 2.669316 2.615256 2.651801 2.742067 2.690843 2.643914 2.887379 2.696874 2.744954 2.688610 2.760561 2.771631 2.871256 3.429246 3.115344 3.495585 57.407814 57.415093 57.393159 57.404699 57.405849 57.397434 57.399950 57.397603 57.394572 57.396773 57.388500 57.384837 57.393589 57.382203 80.071745 5.978212967475D+02 PT3188.400S 2017-11-24T19:08:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.093761 -0.157255 -0.473985 -0.046225 -0.470939 0.486431 -0.713497 -0.730077 -0.389754 -0.470075 -0.647501 -0.636983 -0.256180 -0.231412 -0.254297 0.210800 0.206193 0.215744 0.192430 0.223497 0.230160 0.220778 0.213792 0.209830 0.213910 0.205185 0.243154 0.237960 0.245992 0.266865 0.197025 0.220504 0.229132 0.198386 0.221695 0.225221 0.226949 0.230309 0.00000 -9.90099 -9.89972 -9.89871 -9.89751 -9.89699 -9.89689 -9.89668 -9.88648 -9.87626 -9.87570 -0.82701 -0.77199 -0.73135 -0.69581 -0.66757 -0.65008 -0.62617 -0.61300 -0.60569 -0.56447 -0.54026 -0.52572 -0.50364 -0.48188 -0.45438 -0.42357 -0.41566 -0.40191 -0.39923 -0.39236 -0.38652 -0.37599 -0.37260 -0.36602 -0.35715 -0.34027 -0.33397 -0.33337 -0.32818 -0.31721 -0.31487 -0.30928 -0.30385 -0.29974 -0.29067 -0.28564 -0.27057 -0.26627 -0.26311 -0.22035 -0.20913 -0.15340 -0.03357 -0.03019 0.07286 0.08561 0.08925 0.09556 0.09991 0.10835 0.11237 0.11683 0.12342 0.13115 0.13182 0.13875 0.14340 0.14589 0.15019 0.15385 0.15936 0.16444 0.16619 0.17229 0.17816 0.18182 0.18894 0.19240 0.19622 0.20464 0.21097 0.21444 0.22178 0.22623 0.22971 0.23751 0.24929 0.25603 0.26286 0.27065 0.27468 0.28353 0.29157 0.29476 0.29755 0.31363 0.31764 0.32465 0.32824 0.34242 0.34317 0.35328 0.36175 0.36634 0.37432 0.38045 0.38717 0.39355 0.39752 0.40217 0.41435 0.41929 0.43077 0.43752 0.44203 0.44979 0.47129 0.48126 0.48681 0.49378 0.50093 0.50435 0.51634 0.52733 0.53369 0.56491 0.58562 0.60273 0.62672 0.63425 0.64612 0.65915 0.67816 0.69944 0.70824 0.74532 0.77406 0.81172 0.86417 0.87963 0.89180 0.91559 0.93399 0.93991 0.95464 0.96241 0.98304 0.98891 1.00352 1.01429 1.02603 1.04182 1.05045 1.05930 1.07149 1.09388 1.11773 1.13244 1.14168 1.14275 1.16126 1.16493 1.18896 1.20357 1.21671 1.22550 1.26579 1.27902 1.31028 1.32429 1.33611 1.36694 1.40859 1.49432 1.51226 1.57337 22.34097 22.51303 22.54070 22.54981 22.56458 22.61317 22.62940 22.63859 22.65048 22.67257 22.68452 22.70022 22.73528 22.78848 31.54260 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 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3.17415 -0.89146 0.54784 -1.34890 -1.23295 0.08281 -0.33329 -0.33159 -0.19389 0.09987 0.23459 -0.07563 0.13194 -0.71135 0.00439 0.32783 0.29034 -0.78073 0.23811 0.05931 0.05639 0.44308 0.30720 0.09197 0.20436 -0.50383 0.32521 -0.40181 1.64016 0.87517 -0.50452 1.13923 1.21290 0.35043 0.84926 1.38104 -1.00863 -0.88100 -2.02434 -1.15667 0.68853 -1.28063 0.42561 -0.04830 -0.80558 0.18609 1.75541 -0.92224 -0.10814 0.03811 0.04664 -0.09747 -0.00351 0.00831 -0.03745 0.00440 0.00344 0.03439 -0.02777 0.00131 -0.06735 -0.03306 0.00032 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15940 0.83092 0.83270 0.73127 0.92376 0.94808 1.13622 0.05415 0.12987 0.33713 1.17431 0.81395 0.72040 0.63815 0.85542 0.85300 0.91779 0.01106 0.04225 0.14712 1.17435 0.81413 0.72317 0.66744 0.88821 0.87197 0.87994 0.13269 0.14102 0.15825 1.17437 0.81416 0.72503 0.55671 0.85235 0.87276 0.86951 0.04066 0.07499 0.06353 1.17437 0.81408 0.72952 0.66739 0.93709 0.83240 0.84648 0.21341 0.06792 0.16504 1.17444 0.81388 0.75733 0.41186 0.90701 0.75477 0.90677 -0.15030 0.19431 -0.24674 1.17427 0.81433 0.72536 0.69011 0.91239 0.90488 0.88189 0.21570 0.21572 0.16619 1.17426 0.81433 0.72453 0.69613 0.88606 0.90317 0.91263 0.17754 0.19205 0.23270 1.17437 0.81403 0.75009 0.54582 0.92154 0.77446 0.92066 0.06236 0.25041 0.16850 1.17439 0.81403 0.75097 0.55159 0.91957 0.77287 0.92056 0.09038 0.24761 0.20546 1.17429 0.81430 0.73279 0.70233 0.82796 0.92146 0.92838 0.11561 0.20428 0.20810 1.17431 0.81431 0.73467 0.68395 0.86980 0.87222 0.92858 0.15566 0.16698 0.21802 1.17442 0.81412 0.75402 0.53346 0.91923 0.75945 0.92406 0.02093 0.24142 0.10907 1.17442 0.81414 0.75486 0.52552 0.92068 0.76062 0.92136 0.03217 0.24432 0.07946 1.17441 0.81417 0.75370 0.53788 0.93481 0.76733 0.90208 0.13922 0.23860 -0.01317 0.51449 0.27916 0.51508 0.28277 0.51395 0.27107 0.51700 0.29032 0.51926 0.24982 0.51222 0.28947 0.51135 0.27227 0.51111 0.27926 0.51159 0.28169 0.51100 0.27956 0.51213 0.28460 0.51126 0.25787 0.51699 0.25573 0.51635 0.25141 0.51482 0.22277 0.50813 0.30560 0.51378 0.27339 0.51411 0.26243 0.50907 0.30456 0.51334 0.26633 0.51660 0.26279 0.51646 0.26073 0.51613 0.25828 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.083492 -0.173468 -0.451179 -0.044083 -0.447697 0.476669 -0.700816 -0.713397 -0.382250 -0.447431 -0.629501 -0.618495 -0.250171 -0.227531 -0.249048 0.206345 0.202153 0.214981 0.192686 0.230926 0.198303 0.216382 0.209622 0.206718 0.209431 0.203272 0.230867 0.227271 0.232243 0.262416 0.186273 0.212834 0.223462 0.186364 0.220330 0.220615 0.222809 0.225589 0.00000 1.37067949e-01 6.88512703e-02 -2.68688121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3484 0.1750 -0.6829 0.7864 -89.7378 -93.8437 -91.2885 0.0223 -1.8685 -1.8226 1.8855 -2.2204 0.3349 0.0223 -1.8685 -1.8226 -83.7227 -2.4148 -4.8228 -5.1056 -10.0952 -4.0856 -31.7422 -5.3813 3.9675 1.8993 -2812.9857 -1885.4799 -537.0361 40.0800 -93.7797 31.0596 53.8252 -97.4267 17.1631 -827.6431 -562.4730 -418.0138 -11.5409 -32.5696 4.9929 0 -601.1714075 5.355E-9 2.009E-5 1.4018535,-1.6508114,0.2489578,0.0165617,-1.3891669,-1.3550838 C01 [X(C14H23N1)] 0.1370679 0.0688513 -0.2686881 @ -0.000022634 0.000026345 -0.000053046 -0.000032765 -0.000047447 0.000011428 0.000002059 0.000024551 0.000022476 -0.000000210 -0.000000686 -0.000000782 0.000022222 0.000089992 0.000064016 0.000008871 0.000008310 0.000029614 0.000003465 -0.000000555 -0.000000135 -0.000007112 -0.000001629 -0.000005810 -0.000029854 0.000001925 -0.000030692 0.000040384 -0.000001116 -0.000009096 0.000075421 -0.000000141 -0.000047062 -0.000063391 -0.000028764 -0.000002753 0.000023473 -0.000001575 -0.000009683 -0.000027744 0.000003292 -0.000011341 -0.000004934 0.000000053 0.000022354 0.000003043 0.000001519 -0.000012476 -0.000006872 -0.000006183 -0.000005677 0.000001659 -0.000014412 -0.000013779 0.000004331 -0.000005162 -0.000003539 0.000001868 -0.000004566 -0.000019231 0.000005976 -0.000018421 -0.000004483 0.000001571 0.000005138 0.000000849 -0.000008167 0.000004670 -0.000001768 -0.000000706 -0.000007294 0.000002362 -0.000005000 0.000000166 0.000000847 -0.000004513 0.000000527 0.000006895 0.000009386 0.000000222 -0.000007156 0.000000629 -0.000009440 0.000009565 -0.000010063 0.000000865 -0.000000334 -0.000018518 -0.000005422 0.000006451 -0.000002559 -0.000014379 0.000029850 -0.000008144 -0.000003017 0.000008458 0.000021236 0.000001685 0.000002138 0.000015177 -0.000007347 0.000017562 0.000012323 0.000003266 0.000002047 -0.000005689 0.000001373 0.000004487 0.000003247 0.000000062 0.000000418 0.000002536 0.000003595 -0.000002975 182.15649999999994 AuxInfo=1/0/N:7,8,11,12,15,13,14,9,10,3,5,4,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s6;s6;s1;s1;s9;s10;s13s14;s2;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000214869 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:7,8,11,12,15,13,14,9,10,3,5,4,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s6;s6;s1;s1;s9;s10;s13s14;s2;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14730.inp" -scrdir="/scratch/" chk=000214869-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 000214869 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000055 0.087607 0.028122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.895630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.3371352596 196 452 196 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:7,8,11,12,15,13,14,9,10,3,5,4,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s6;s6;s1;s1;s9;s10;s13s14;s2;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.557866 0.000000 3.858694 1.571826 0.000000 4.551158 2.652931 1.558287 0.000000 1.481966 1.560932 2.566630 3.505239 0.000000 3.340312 1.530891 2.541741 3.838473 2.593582 0.000000 5.193536 3.230897 2.570681 1.549204 4.418292 4.113818 0.000000 4.181727 3.186937 2.602283 1.548046 3.422278 4.654463 2.546743 0.000000 4.056069 2.572344 3.191228 4.701088 3.162915 1.420805 5.213598 5.564462 0.000000 4.102301 2.564218 3.557086 4.554188 3.736165 1.419038 4.338088 5.429973 2.434600 0.000000 1.478244 3.188472 4.692339 5.611790 2.483504 3.290414 6.061812 5.495463 3.837723 3.768031 0.000000 1.478313 3.837856 4.884169 5.407867 2.453453 4.736187 6.226777 4.677243 5.273017 5.575196 2.441640 0.000000 5.211494 3.873369 4.468297 5.935979 4.505748 2.466244 6.256723 6.906424 1.412483 2.815947 4.674550 6.438124 0.000000 5.250443 3.870157 4.738498 5.821037 4.928576 2.468021 5.547116 6.799603 2.819695 1.413606 4.620557 6.691173 2.441233 0.000000 5.727154 4.388730 5.117758 6.421780 5.247022 2.858451 6.406589 7.447386 2.452086 2.450141 5.022096 7.073262 1.414707 1.413949 0.000000 2.595901 1.106962 2.192997 2.663271 2.146602 2.148756 2.807194 3.009081 3.454917 2.609501 3.262551 3.902214 4.614219 4.020997 4.846417 0.000000 4.021204 2.198123 1.110641 2.190669 2.570159 3.106453 3.516324 2.885340 3.342493 4.342486 4.926775 4.808584 4.662506 5.427511 5.565871 3.031994 0.000000 4.702644 2.198173 1.107321 2.164516 3.433779 2.512947 2.735733 3.526372 2.981578 3.342838 5.305050 5.841223 4.036146 4.311441 4.606455 2.803467 1.772189 0.000000 5.510140 3.557267 2.146989 1.111638 4.337781 4.605796 2.156508 2.158744 5.256075 5.375119 6.585241 6.272668 6.440341 6.538766 7.011567 3.729943 2.419324 2.447378 0.000000 2.086085 2.171622 2.581038 3.151673 1.104375 3.486883 4.302183 2.711209 4.035347 4.638696 3.390727 2.512053 5.428083 5.893734 6.228520 2.612764 2.368030 3.623759 3.878285 0.000000 2.165458 2.203367 2.988640 4.198957 1.122243 2.727006 5.225493 4.273539 2.747959 4.028073 2.725372 2.874625 4.036725 5.001567 5.010549 3.064207 2.674941 3.671354 4.863238 1.783530 0.000000 5.804131 3.540614 2.786004 2.205306 4.929842 4.043273 1.106073 3.517464 5.027101 4.116632 6.492166 6.961692 5.891457 5.134781 5.945357 3.283149 3.757419 2.489441 2.517874 4.968234 5.591788 0.000000 6.003430 4.256844 3.532411 2.199924 5.308136 5.212301 1.106071 2.788831 6.312840 5.386643 6.964221 6.905865 7.357068 6.577968 7.480175 3.753507 4.354899 3.729604 2.489693 5.040076 6.163737 1.790741 0.000000 4.641764 2.972278 2.891670 2.207546 4.148066 3.811084 1.106387 2.821197 5.093721 3.820592 5.402633 5.746434 6.103516 5.087783 6.108861 2.217321 3.924444 3.174094 3.094413 4.193000 5.067546 1.788132 1.782764 0.000000 5.135403 4.213995 3.553645 2.194369 4.500997 5.642582 2.768567 1.106357 6.603521 6.291388 6.461225 5.530481 7.916015 7.658038 8.386080 3.891362 3.865084 4.345439 2.497856 3.761503 5.372994 3.787548 2.551445 3.133148 0.000000 4.210588 3.506721 2.859227 2.208847 3.340396 4.983539 3.519989 1.106675 5.670682 5.971474 5.600270 4.445488 7.062375 7.308140 7.787113 3.609590 2.701680 3.852983 2.511344 2.387967 4.005750 4.381241 3.795829 3.854807 1.786954 0.000000 3.396793 2.905068 2.906716 2.206427 2.988723 4.394883 2.835184 1.106238 5.446303 5.058871 4.711771 3.909293 6.774716 6.468226 7.218504 2.468296 3.327077 3.890967 3.096042 2.417334 4.007431 3.854191 3.181271 2.660316 1.784768 1.791591 0.000000 4.070703 2.780008 3.121637 4.676735 2.973888 2.182650 5.490051 5.424988 1.096916 3.432797 4.072658 5.068078 2.171631 3.916500 3.440439 3.831374 2.896060 3.068112 5.106070 3.676375 2.265593 5.400361 6.549022 5.509058 6.494384 5.319569 5.418538 0.000000 4.138631 2.757608 3.757392 4.405607 3.976316 2.175371 3.899427 5.168582 3.429878 1.097541 3.941339 5.601727 3.913483 2.177263 3.442243 2.340484 4.696310 3.672678 5.320328 4.769823 4.530225 3.784905 4.851820 3.174037 5.908970 5.869585 4.691101 4.341667 0.000000 2.128999 2.864326 4.425889 5.399368 2.739225 2.589249 5.634817 5.548732 3.293514 2.772949 1.100684 3.398176 3.989021 3.573654 4.113722 2.867053 4.849677 4.852828 6.388188 3.767301 3.029682 5.920024 6.593082 4.929682 6.504891 5.819014 4.810798 3.808881 2.965639 0.000000 2.174001 3.688537 5.078470 6.188352 2.818366 3.575526 6.796556 6.140135 3.693569 4.222610 1.120398 2.790549 4.408805 4.864862 4.949951 4.042868 5.116214 5.625287 7.067170 3.731781 2.593241 7.151576 7.748401 6.249209 7.166499 6.087943 5.474912 3.763120 4.639449 1.793162 0.000000 2.119007 4.133029 5.649153 6.415218 3.425455 4.270187 6.750378 6.144621 4.886642 4.520504 1.105134 2.648572 5.615562 5.302342 5.806086 3.992261 5.931363 6.294007 7.435444 4.194676 3.756501 7.245599 7.576332 5.978554 7.023238 6.291352 5.239452 5.167302 4.519871 1.787408 1.802171 0.000000 2.125290 4.002500 4.757255 5.011739 2.679228 5.168948 5.927345 4.031769 5.778225 6.072123 3.398037 1.104864 7.053248 7.299021 7.733557 4.011731 4.622825 5.808741 5.802259 2.264115 3.247270 6.770473 6.475406 5.554277 4.781127 3.693203 3.329116 5.490051 6.016095 4.231214 3.811793 3.643814 0.000000 2.183214 4.332747 5.296372 6.008193 2.810616 5.066545 6.977017 5.366159 5.306843 6.040264 2.791047 1.120596 6.411530 7.034834 7.201769 4.637867 5.017371 6.203191 6.772222 2.894884 2.787383 7.639891 7.709297 6.592522 6.273798 4.956741 4.748799 4.933233 6.246851 3.817022 2.675817 3.088805 1.800667 0.000000 2.120370 4.636630 5.800434 6.232509 3.404440 5.436028 6.883630 5.432553 6.056363 6.072931 2.660300 1.105168 7.122017 7.138918 7.613258 4.510094 5.833184 6.736730 7.157969 3.538072 3.868964 7.648719 7.510563 6.271201 6.186436 5.307389 4.537411 5.969751 5.985244 3.647278 3.115021 2.385655 1.788181 1.797370 0.000000 5.952966 4.747347 5.200813 6.715846 5.197758 3.455191 7.162196 7.681335 2.176311 3.912307 5.395179 7.051915 1.096379 3.436341 2.179440 5.584464 5.204434 4.745991 7.112617 6.065254 4.535234 6.772612 8.254072 7.093802 8.709388 7.721116 7.617488 2.494579 5.009845 4.837336 4.933628 6.335600 7.680560 6.866527 7.769445 0.000000 6.011040 4.741091 5.609475 6.533227 5.839039 3.456327 6.031235 7.508145 3.915934 2.177833 5.309114 7.456824 3.437216 1.096263 2.180034 4.695678 6.388655 5.158698 7.270003 6.793041 6.005926 5.568927 6.985039 5.483843 8.287043 8.116400 7.125489 5.012747 2.503190 4.217384 5.642951 5.832570 8.076419 7.875872 7.794135 4.345970 0.000000 6.739469 5.484555 6.172106 7.466183 6.311464 3.954318 7.391813 8.529994 3.446077 3.445004 5.921143 8.057928 2.183649 2.183091 1.095869 5.920901 6.594911 5.592470 8.013947 7.303049 6.017034 6.854276 8.446233 7.099365 9.456428 8.871413 8.307487 4.344899 4.349063 5.016350 5.771594 6.630287 8.764375 8.137764 8.553896 2.514769 2.516257 0.000000 C14H23N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:7,8,11,12,15,13,14,9,10,3,5,4,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s6;s6;s1;s1;s9;s10;s13s14;s2;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6473470 0.4336706 0.3053727 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= 46137 LenC2= 8734 LenP2D= 28633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.76D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -600.848466359652 -600.957270949086 -0.108804589434 -601.166593589382 -0.209322640296 -601.166138702213 0.000454887169 -601.170810487816 -0.004671785604 -601.171255940926 -0.000445453110 -601.171279165659 -0.000023224733 -601.171281727248 -0.000002561588 -601.171390318066 -0.000108590818 -601.171390637926 -0.000000319860 -601.171390568023 0.000000069904 -601.171390707213 -0.000000139190 -601.171390711362 -0.000000004149 -601.171390711528 -0.000000000166 -601.171390711555 -0.000000000027 -601.171390711541 0.000000000014 -601.171390712 16 5.978213532943e+02 -3.427089231135e+03 1.211759351870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204035. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 2.58D+02 8.79D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 4.96D+01 1.66D+00. 114 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 1.53D-01 4.76D-02. 114 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 2.51D-05 6.20D-04. 48 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 4.24D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 1.43D-13 2.73D-08. 1 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 2.01D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 508 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.033 -6.879 136.312 -0.697 7.046 139.603 307.766 -13.839 196.490 0.943 21.262 278.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2605.600S 2017-11-24T19:19:10.000+01:00 -13.98178 -9.91101 -9.90649 -9.90442 -9.90130 -9.90099 -9.89972 -9.89871 -9.89752 -9.89698 -9.89688 -9.89669 -9.88648 -9.87626 -9.87570 -0.82700 -0.77198 -0.73135 -0.69581 -0.66757 -0.65008 -0.62617 -0.61300 -0.60569 -0.56447 -0.54026 -0.52572 -0.50364 -0.48188 -0.45437 -0.42357 -0.41566 -0.40191 -0.39923 -0.39236 -0.38652 -0.37599 -0.37260 -0.36602 -0.35715 -0.34026 -0.33397 -0.33337 -0.32817 -0.31721 -0.31487 -0.30928 -0.30385 -0.29974 -0.29067 -0.28564 -0.27057 -0.26627 -0.26311 -0.22035 -0.20913 -0.15340 -0.03357 -0.03019 0.07286 0.08560 0.08925 0.09557 0.09991 0.10834 0.11237 0.11684 0.12343 0.13115 0.13182 0.13874 0.14340 0.14589 0.15019 0.15386 0.15935 0.16444 0.16619 0.17230 0.17817 0.18183 0.18894 0.19240 0.19622 0.20465 0.21097 0.21445 0.22178 0.22623 0.22972 0.23750 0.24929 0.25604 0.26287 0.27065 0.27469 0.28354 0.29157 0.29477 0.29756 0.31364 0.31764 0.32465 0.32823 0.34241 0.34317 0.35329 0.36175 0.36633 0.37432 0.38045 0.38719 0.39354 0.39752 0.40217 0.41434 0.41931 0.43078 0.43752 0.44202 0.44981 0.47130 0.48128 0.48681 0.49379 0.50093 0.50436 0.51634 0.52733 0.53367 0.56498 0.58564 0.60275 0.62672 0.63425 0.64608 0.65917 0.67814 0.69945 0.70824 0.74531 0.77404 0.81172 0.86418 0.87964 0.89179 0.91560 0.93400 0.93992 0.95464 0.96241 0.98304 0.98891 1.00352 1.01430 1.02603 1.04182 1.05045 1.05930 1.07150 1.09389 1.11774 1.13244 1.14168 1.14275 1.16127 1.16494 1.18896 1.20358 1.21671 1.22550 1.26580 1.27902 1.31029 1.32430 1.33611 1.36694 1.40859 1.49433 1.51226 1.57337 22.34098 22.51303 22.54070 22.54982 22.56459 22.61316 22.62940 22.63859 22.65048 22.67257 22.68452 22.70022 22.73528 22.78849 31.54260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.083516 -0.174014 -0.450747 -0.044409 -0.447458 0.476755 -0.700756 -0.713339 -0.382246 -0.447346 -0.629528 -0.618456 -0.250146 -0.227575 -0.249065 0.206438 0.202120 0.214936 0.192731 0.230897 0.198284 0.216379 0.209648 0.206725 0.209430 0.203264 0.230885 0.227245 0.232200 0.262417 0.186279 0.212837 0.223441 0.186363 0.220323 0.220598 0.222814 0.225591 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 N C C C C C C C C C C C C C C -0.083516 0.032424 -0.033691 0.148322 -0.018276 0.476755 -0.068004 -0.069760 -0.155000 -0.215146 0.032005 0.011671 -0.029548 -0.004761 -0.023475 0.00000 -1.10387541e-01 8.32926595e-02 2.76756702e-01 1.90032573e+02 -6.87938402e+00 1.36311691e+02 -6.96505915e-01 7.04585261e+00 1.39603016e+02 -16.6392 -6.4450 -0.0008 -0.0007 -0.0006 1.3220 19.5657 33.0258 45.3555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9637 32.8801 45.2133 57.8465 70.6497 92.8715 168.4006 190.9484 204.2623 219.8273 233.0675 252.0848 258.0135 280.3869 287.9799 341.1623 344.4435 363.1046 374.7432 404.2344 456.5095 478.7090 516.3101 553.8959 605.0288 616.6711 705.5521 757.4628 775.5977 790.3331 815.9165 851.2515 862.9720 913.0102 914.7681 952.4088 956.1259 964.0848 973.1306 985.8460 990.7255 992.6776 1020.0702 1027.3741 1034.3839 1053.4879 1078.3482 1086.9874 1116.6542 1121.7659 1139.4825 1166.9104 1170.5687 1188.2220 1190.1129 1205.9298 1218.5569 1254.8319 1262.9742 1272.7787 1306.3576 1310.2912 1331.3430 1341.8860 1357.4698 1365.3724 1375.6806 1382.5766 1392.8134 1416.9174 1439.9154 1442.1248 1458.6830 1460.7510 1463.0708 1466.4845 1474.2343 1477.3009 1478.9635 1481.3526 1485.4467 1487.1070 1495.3644 1589.6004 1610.0695 2834.2329 2845.9765 2862.0364 2948.0334 2964.0900 2966.0773 2972.2202 3007.6027 3014.1247 3024.4888 3030.3631 3041.0198 3059.8124 3060.6756 3067.9652 3069.3025 3073.9959 3104.6023 3111.6314 3115.4191 3130.2936 3139.9373 3159.5467 3.0546 3.2329 2.9426 3.1896 2.9395 3.1890 2.6843 2.0079 3.1124 1.1676 1.2441 1.3711 3.0085 2.3905 1.0674 2.3610 2.1343 2.1002 2.0623 2.8131 2.3089 2.9499 2.7319 2.9126 3.3827 6.3811 1.7013 2.2173 3.0658 2.8348 3.1865 1.2553 1.9320 1.4543 1.2310 1.8898 1.6233 1.8491 1.4018 3.0892 1.4330 3.0376 2.2191 2.1137 1.6315 2.1159 1.6110 1.2607 1.7230 1.6420 1.7237 1.9881 1.0607 1.1624 1.8672 1.9009 1.2982 1.6721 1.7601 1.6456 1.4981 1.3904 1.4439 1.3254 1.4617 1.3186 1.2138 4.4853 1.2363 1.1436 1.4946 1.4962 1.0502 1.0730 1.0670 1.0526 1.0767 1.0633 1.2294 1.6681 1.0632 1.0547 1.0570 5.8999 6.0974 1.0682 1.0585 1.0583 1.0736 1.0500 1.0520 1.0417 1.0826 1.0718 1.0980 1.0752 1.0870 1.0995 1.0995 1.0987 1.0995 1.1007 1.0973 1.0863 1.0860 1.0908 1.0959 1.1013 0.0005 0.0021 0.0035 0.0063 0.0086 0.0162 0.0449 0.0431 0.0765 0.0332 0.0398 0.0513 0.1180 0.1107 0.0522 0.1619 0.1492 0.1631 0.1706 0.2708 0.2835 0.3983 0.4291 0.5265 0.7296 1.4297 0.4990 0.7496 1.0866 1.0433 1.2498 0.5359 0.8477 0.7143 0.6069 1.0100 0.8743 1.0126 0.7821 1.7689 0.8287 1.7636 1.3605 1.3145 1.0285 1.3836 1.1037 0.8776 1.2658 1.2174 1.3187 1.5950 0.8563 0.9669 1.5582 1.6288 1.1358 1.5513 1.6542 1.5707 1.5063 1.4065 1.5079 1.4061 1.5870 1.4483 1.3534 5.0515 1.4130 1.3527 1.8257 1.8333 1.3165 1.3490 1.3457 1.3338 1.3788 1.3673 1.5844 2.1567 1.3822 1.3743 1.3926 8.7836 9.3129 5.0556 5.0515 5.1077 5.4973 5.4351 5.4530 5.4217 5.7697 5.7371 5.9176 5.8172 5.9226 6.0651 6.0686 6.0931 6.1026 6.1284 6.2316 6.1970 6.2104 6.2977 6.3657 6.4775 0.1908 0.1610 0.2183 0.3216 0.1654 0.5081 0.2982 0.2679 0.0971 0.3203 0.5570 2.1873 0.8145 1.6072 0.4632 0.0800 8.0466 0.1757 0.6016 0.0012 0.1091 1.3596 0.7096 21.5209 4.4967 0.1562 49.8534 35.5902 4.3722 15.9764 7.3735 0.0837 4.5227 1.4016 2.4747 3.3854 3.3796 5.0554 0.1010 0.5074 0.4680 0.6405 9.1426 8.3303 21.9642 38.9384 11.4612 6.3401 2.9358 3.5238 8.0981 6.0526 0.1583 1.0065 5.2685 0.3812 1.0663 16.5431 5.9555 1.2804 2.0713 14.2030 4.7611 7.5236 0.3863 9.5801 16.1678 1.4110 16.9318 1.1920 3.3008 9.0111 14.5992 7.3659 1.6290 6.2966 20.5310 9.2736 12.1633 10.7873 10.0112 29.8802 14.6239 1.9080 13.5120 57.5351 71.3489 204.7505 12.4862 45.1499 54.8683 8.8541 22.3417 45.4984 25.8852 48.1705 39.6254 42.7591 1.6918 112.4192 51.1619 33.7925 22.3175 9.3163 4.2911 12.6172 46.6958 26.7866 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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