Gaussian 09 GINC-KIMIK2026 CBGUSER 000202168 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:14,17,15,16,8,12,13,7,10,5,9,6,11,4,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,13.3/rA:38OOONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s7;s2s6;s3s8;s2;s11;s11;s3;s12;s13;s15s16;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7263.inp" -scrdir="/scratch/" chk=000202168.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 000202168 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 6 30 9 11 10 14 5 7 23 6 18 19 9 20 8 21 22 10 24 25 26 27 28 29 12 13 15 31 16 32 33 34 35 17 36 17 37 38 1.4291 0.9858 1.4608 1.3777 1.4503 1.4374 1.491 1.4958 1.0264 1.5464 1.1106 1.1128 1.538 1.1159 1.5341 1.1141 1.1117 1.5286 1.1106 1.1093 1.1022 1.1049 1.1033 1.1029 1.3994 1.4107 1.4001 1.084 1.391 1.086 1.0975 1.0938 1.0937 1.3958 1.0902 1.4034 1.0901 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 10 5 5 7 4 4 4 6 6 18 1 1 1 5 5 9 4 4 4 8 8 21 7 7 7 10 10 24 2 2 2 6 6 26 3 3 3 8 8 28 2 2 12 11 11 15 11 11 16 3 3 3 33 33 34 12 12 17 13 13 17 15 15 16 1 2 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 30 11 14 7 23 23 6 18 19 18 19 19 5 9 20 9 20 20 8 21 22 21 22 22 10 24 25 24 25 25 6 26 27 26 27 27 8 28 29 28 29 29 12 13 13 15 31 31 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 110.4164 118.1532 113.4755 112.3667 109.4671 109.9059 106.9581 113.8545 111.3176 109.0436 109.2348 106.3725 109.0207 110.3171 103.0117 111.996 111.7429 110.3819 109.0804 107.4614 113.0934 110.0744 110.1786 106.8804 111.0579 110.4689 111.3351 109.7145 109.1531 104.9274 103.246 108.6532 109.2065 112.1099 111.6321 111.5953 103.0813 108.8598 109.437 112.7535 112.5455 109.8803 125.3571 112.5852 122.0571 118.1372 121.8475 120.0152 118.3803 119.7485 121.8712 102.5539 110.7483 110.7645 110.5753 110.6127 111.2772 120.8566 119.2384 119.905 120.6037 119.6812 119.715 119.965 120.1842 119.8508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 11 11 11 9 9 14 14 14 10 10 10 7 7 7 23 23 23 5 5 5 23 23 23 4 4 4 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 7 7 7 24 24 24 25 25 25 2 2 13 13 2 2 12 12 11 11 31 31 11 11 32 32 12 12 36 36 13 13 37 37 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 9 9 9 11 11 10 10 10 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 9 20 6 26 27 12 13 8 28 29 33 34 35 6 18 19 6 18 19 8 21 22 8 21 22 1 9 20 1 9 20 1 9 20 2 26 27 2 26 27 2 26 27 10 24 25 10 24 25 10 24 25 3 28 29 3 28 29 3 28 29 15 31 15 31 16 32 16 32 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 -74.1356 49.2377 167.0598 178.7493 59.5682 -62.3661 1.9778 -178.3027 -176.9593 63.1088 -56.9977 -179.9321 62.0742 -61.8876 -148.3525 91.1288 -29.0968 89.2392 -31.2795 -151.5051 -173.9868 66.7027 -51.0107 -51.8269 -171.1375 71.1492 -160.063 77.5692 -46.8669 -36.5218 -158.8896 76.6742 79.3444 -43.0234 -167.4596 -57.8047 58.9578 -174.9935 63.8214 -179.4161 -53.3674 -170.9887 -54.2262 71.8226 -173.5075 -51.5324 64.6339 -55.8329 66.1422 -177.6915 61.7916 -176.2333 -60.067 -171.4365 -54.2218 70.7645 66.15 -176.6353 -51.6489 -48.3142 68.9005 -166.1132 179.7637 -0.1251 0.0693 -179.8195 -179.787 0.2599 -0.0569 179.99 -0.0378 179.9667 179.8531 -0.1424 0.0124 -179.944 179.9645 0.008 -0.0044 179.9559 179.9911 -0.0486 0.0173 -179.943 179.9738 0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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= 10440 NPrTT= 52423 LenC2= 8823 LenP2D= 27706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.37D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00328 0.00340 0.00403 0.00409 0.00518 0.00906 0.01016 0.01195 0.01327 0.01487 0.02011 0.02023 0.02052 0.02076 0.02090 0.02101 0.02108 0.02122 0.02124 0.02151 0.03573 0.04118 0.04190 0.04319 0.04727 0.05051 0.05217 0.05318 0.05480 0.05703 0.05896 0.06026 0.07393 0.08097 0.08579 0.09018 0.09937 0.10490 0.10698 0.11084 0.11776 0.12089 0.12562 0.12779 0.13367 0.13556 0.15796 0.15995 0.16000 0.16000 0.16005 0.16016 0.16091 0.16161 0.16717 0.16969 0.20212 0.20620 0.21507 0.21932 0.22000 0.22002 0.22073 0.23051 0.23212 0.23479 0.24897 0.25934 0.26906 0.27932 0.28478 0.29047 0.29768 0.31052 0.32099 0.32255 0.32366 0.32449 0.32497 0.32583 0.32774 0.33154 0.33178 0.33340 0.33423 0.33462 0.33990 0.34193 0.34385 0.34791 0.34802 0.35194 0.35255 0.35540 0.37432 0.38508 0.40555 0.40939 0.41827 0.43039 0.43335 0.45012 0.45610 0.45833 0.47977 0.49923 0.50702 RFO step: Lambda=-1.05948531D-08. 1 2 0.00034902 0.00000009 0.00000027 0.00000027 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 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 2.77542 1.87761 2.79559 2.65590 2.77135 2.75971 2.79596 2.79859 1.94795 2.92522 2.10604 2.09126 2.89961 2.09104 2.91273 2.09445 2.11655 2.89456 2.08764 2.09462 2.09247 2.09087 2.10676 2.10652 2.67704 2.67786 2.67324 2.06679 2.66229 2.06865 2.08140 2.10075 2.10096 2.66830 2.07098 2.67770 2.07066 2.06909 1.86144 2.06601 1.95890 2.01135 1.94435 1.93280 1.92744 1.99138 1.88807 1.88097 1.89956 1.87411 1.93619 1.93196 1.83159 1.95578 1.90942 1.89421 1.93047 1.88064 1.96480 1.91525 1.90925 1.86166 1.96209 1.91006 1.92063 1.90930 1.88957 1.86981 1.83573 1.90704 1.92947 1.93580 1.91355 1.93967 1.87398 1.91933 1.92052 1.93480 1.93248 1.88310 2.16462 2.01628 2.10229 2.07960 2.11380 2.08978 2.08842 2.07520 2.11956 1.85696 1.94720 1.94835 1.90778 1.90774 1.89512 2.11004 2.07878 2.09436 2.10366 2.08380 2.09572 2.08236 2.10041 2.10042 -1.39208 0.79050 2.83077 3.13111 1.05209 -1.08789 0.02767 -3.11636 -3.12233 1.05422 -1.01780 3.14024 1.06091 -1.06303 -2.87471 1.28677 -0.79756 1.18750 -0.93421 -3.01854 3.13755 1.04409 -1.00381 -0.91884 -3.01231 1.22298 -2.95475 1.15933 -0.94230 -0.76894 -2.93805 1.24350 1.25828 -0.91083 -3.01246 -0.94327 1.11643 -3.01815 1.22819 -2.99530 -0.84669 -2.94454 -0.88485 1.26376 -3.13835 -1.01302 1.03722 -1.06577 1.05956 3.10980 0.97098 3.09631 -1.13663 -3.11369 -1.01686 1.07255 1.04374 3.14057 -1.05320 -0.98830 1.10853 -3.08525 3.13971 0.00139 0.00067 -3.13765 -3.13997 0.00132 -0.00072 3.14056 0.00000 -3.14140 3.13837 -0.00303 0.00010 -3.14098 -3.14118 0.00093 -0.00062 3.14082 3.14078 -0.00096 0.00057 -3.14087 -3.14154 0.00020 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00015 0.00015 0.00018 0.00027 0.00025 0.00020 0.00012 0.00010 -0.00002 -0.00002 0.00001 -0.00004 -0.00006 -0.00001 -0.00026 -0.00031 -0.00031 -0.00022 -0.00026 -0.00027 -0.00031 -0.00030 -0.00031 -0.00039 -0.00038 -0.00039 0.00014 0.00015 0.00004 0.00016 0.00017 0.00006 0.00018 0.00020 0.00008 0.00002 0.00005 0.00013 -0.00005 -0.00002 0.00005 0.00006 0.00009 0.00017 -0.00016 -0.00014 -0.00014 -0.00019 -0.00017 -0.00017 -0.00019 -0.00017 -0.00017 -0.00004 -0.00001 -0.00008 -0.00001 0.00003 -0.00004 -0.00010 -0.00007 -0.00013 0.00001 0.00005 0.00003 0.00007 -0.00004 0.00000 -0.00006 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00002 -0.00001 2.77547 1.87761 2.79558 2.65591 2.77133 2.75972 2.79598 2.79859 1.94795 2.92523 2.10603 2.09125 2.89959 2.09103 2.91278 2.09443 2.11654 2.89453 2.08763 2.09462 2.09247 2.09087 2.10677 2.10654 2.67704 2.67784 2.67323 2.06680 2.66231 2.06865 2.08140 2.10076 2.10097 2.66833 2.07099 2.67769 2.07066 2.06909 1.86135 2.06590 1.95887 2.01133 1.94430 1.93282 1.92751 1.99136 1.88803 1.88098 1.89950 1.87415 1.93610 1.93198 1.83152 1.95582 1.90947 1.89425 1.93048 1.88061 1.96483 1.91525 1.90924 1.86167 1.96206 1.91002 1.92059 1.90936 1.88960 1.86986 1.83570 1.90708 1.92940 1.93581 1.91354 1.93973 1.87402 1.91934 1.92053 1.93478 1.93248 1.88306 2.16456 2.01632 2.10231 2.07959 2.11378 2.08981 2.08842 2.07523 2.11954 1.85696 1.94718 1.94834 1.90780 1.90776 1.89510 2.11005 2.07877 2.09437 2.10366 2.08377 2.09575 2.08236 2.10040 2.10043 -1.39193 0.79065 2.83095 3.13138 1.05234 -1.08769 0.02779 -3.11626 -3.12235 1.05419 -1.01779 3.14020 1.06085 -1.06304 -2.87498 1.28646 -0.79788 1.18728 -0.93447 -3.01881 3.13723 1.04379 -1.00412 -0.91924 -3.01268 1.22259 -2.95461 1.15949 -0.94226 -0.76878 -2.93787 1.24356 1.25846 -0.91063 -3.01238 -0.94325 1.11648 -3.01802 1.22814 -2.99532 -0.84664 -2.94448 -0.88476 1.26393 -3.13850 -1.01316 1.03708 -1.06596 1.05939 3.10963 0.97080 3.09615 -1.13680 -3.11373 -1.01687 1.07248 1.04373 3.14060 -1.05324 -0.98841 1.10846 -3.08538 3.13972 0.00144 0.00071 -3.13758 -3.14001 0.00131 -0.00078 3.14054 0.00001 -3.14138 3.13834 -0.00305 0.00014 -3.14096 -3.14117 0.00091 -0.00064 3.14083 3.14075 -0.00096 0.00056 -3.14091 -3.14152 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001253 0.000349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.825698e-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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 6 30 9 11 10 14 5 7 23 6 18 19 9 20 8 21 22 10 24 25 26 27 28 29 12 13 15 31 16 32 33 34 35 17 36 17 37 38 1.4687 0.9936 1.4794 1.4054 1.4665 1.4604 1.4796 1.481 1.0308 1.548 1.1145 1.1066 1.5344 1.1065 1.5414 1.1083 1.12 1.5317 1.1047 1.1084 1.1073 1.1064 1.1148 1.1147 1.4166 1.4171 1.4146 1.0937 1.4088 1.0947 1.1014 1.1117 1.1118 1.412 1.0959 1.417 1.0957 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 10 5 5 7 4 4 4 6 6 18 1 1 1 5 5 9 4 4 4 8 8 21 7 7 7 10 10 24 2 2 2 6 6 26 3 3 3 8 8 28 2 2 12 11 11 15 11 11 16 3 3 3 33 33 34 12 12 17 13 13 17 15 15 16 1 2 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 30 11 14 7 23 23 6 18 19 18 19 19 5 9 20 9 20 20 8 21 22 21 22 22 10 24 25 24 25 25 6 26 27 26 27 27 8 28 29 28 29 29 12 13 13 15 31 31 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 106.6526 118.3738 112.2366 115.242 111.403 110.7413 110.4341 114.0979 108.1784 107.7716 108.8366 107.3786 110.9358 110.6934 104.9422 112.0577 109.4019 108.5302 110.6079 107.7526 112.5749 109.7357 109.3921 106.6652 112.4195 109.4384 110.0439 109.3951 108.2644 107.1325 105.1797 109.2653 110.5508 110.9131 109.6383 111.1351 107.3711 109.9694 110.0379 110.8559 110.7232 107.8938 124.0233 115.5242 120.4523 119.152 121.112 119.7357 119.6577 118.9004 121.4419 106.3958 111.5663 111.632 109.3076 109.3052 108.5824 120.8965 119.1054 119.9981 120.5311 119.3927 120.0762 119.3104 120.3446 120.345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 11 11 11 9 9 14 14 14 10 10 10 7 7 7 23 23 23 5 5 5 23 23 23 4 4 4 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 7 7 7 24 24 24 25 25 25 2 2 13 13 2 2 12 12 11 11 31 31 11 11 32 32 12 12 36 36 13 13 37 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 9 9 9 11 11 10 10 10 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 9 20 6 26 27 12 13 8 28 29 33 34 35 6 18 19 6 18 19 8 21 22 8 21 22 1 9 20 1 9 20 1 9 20 2 26 27 2 26 27 2 26 27 10 24 25 10 24 25 10 24 25 3 28 29 3 28 29 3 28 29 15 31 15 31 16 32 16 32 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 -79.7603 45.2924 162.1912 179.3994 60.2805 -62.3317 1.5856 -178.5545 -178.8963 60.4022 -58.3158 179.9224 60.7856 -60.9071 -164.709 73.7263 -45.697 68.0385 -53.5262 -172.9495 179.7683 59.8217 -57.5141 -52.6459 -172.5925 70.0717 -169.2947 66.4248 -53.99 -44.0572 -168.3377 71.2475 72.0939 -52.1865 -172.6013 -54.0452 63.9668 -172.927 70.3702 -171.6179 -48.5117 -168.7099 -50.6979 72.4083 -179.8139 -58.0415 59.4284 -61.0642 60.7082 178.1781 55.6333 177.4057 -65.1243 -178.4012 -58.2616 61.4528 59.8017 179.9414 -60.3442 -56.6257 63.5139 -176.7716 179.892 0.0794 0.0386 -179.774 -179.9069 0.0755 -0.0415 179.9409 0.0001 -179.9889 179.8154 -0.1737 0.0056 -179.9649 -179.9764 0.0531 -0.0354 179.9559 179.9536 -0.0552 0.0325 -179.9588 -179.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:14,17,15,16,8,12,13,7,10,5,9,6,11,4,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,13.3/rA:38OOONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s7;s2s6;s3s8;s2;s11;s11;s3;s12;s13;s15s16;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720102 0.000000 8.459564 7.875343 0.000000 3.670160 3.782439 4.799317 0.000000 2.423621 2.879309 6.126788 1.491041 0.000000 1.429089 2.351341 7.190497 2.441190 1.546352 0.000000 4.876993 4.436822 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9.137022 2.135881 6.481284 7.658692 8.879674 5.186181 4.109630 8.895221 2.723470 9.505280 9.647278 10.039831 1.111667 10.309501 10.673686 10.807769 8.070855 7.534812 9.115570 5.127358 5.381930 6.755908 4.258686 4.606584 9.831434 8.020375 3.100930 2.498437 10.217460 9.452005 10.134808 1.805171 0.000000 10.139946 9.651976 2.136777 6.489934 7.660317 8.966017 5.185133 4.123688 9.271947 2.725465 10.251358 10.507058 10.864182 1.111780 11.345517 11.672469 11.906511 7.847213 7.707474 9.074419 5.430292 5.070767 6.564277 4.640826 4.265709 10.215994 8.480699 2.517598 3.077718 10.377598 10.236459 10.856101 1.805236 1.805425 0.000000 7.094169 4.654184 9.835894 7.224988 7.186534 6.496392 7.911146 8.287750 4.967492 9.259951 3.431416 2.170339 3.919864 10.903058 1.095918 3.437219 2.177648 8.240787 6.860470 6.998323 7.403442 8.912815 7.816902 7.459216 8.923864 4.740843 4.763640 10.137467 8.874694 6.672861 2.490179 5.014303 11.382232 10.613283 11.707959 0.000000 6.924494 4.554725 10.876235 7.863487 7.227799 6.933429 8.233941 9.168035 5.879888 9.845565 3.433644 3.927880 2.168113 11.725189 3.436789 1.095745 2.182822 8.009385 6.392787 7.900021 7.382914 8.888150 8.762068 8.738117 10.035306 6.104901 6.156399 10.417996 9.196330 6.045030 5.021520 2.517713 12.508654 11.236746 12.267623 4.346716 0.000000 7.915939 5.327243 11.031533 8.425488 8.119648 7.618845 8.903045 9.508061 6.230635 10.269582 3.924777 3.450335 3.445631 11.932154 2.180528 2.185017 1.094915 9.083918 7.490416 8.380240 8.152545 9.775215 9.208521 8.816802 10.316196 6.201408 6.244890 11.048625 9.670428 7.221280 4.346444 4.361803 12.539709 11.460919 12.659501 2.513088 2.519274 0.000000 0.5497750 0.1577320 0.1312620 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= 202 202 202 202 202 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 8722 LenP2D= 27343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.82D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.020564545775 -787.105847166215 -0.085282620440 -787.297209944230 -0.191362778014 -787.309354199128 -0.012144254899 -787.319734668133 -0.010380469005 -787.321026773022 -0.001292104888 -787.321054046655 -0.000027273633 -787.321060102275 -0.000006055620 -787.321201266530 -0.000141164255 -787.321201369337 -0.000000102807 -787.321201506846 -0.000000137510 -787.321201623518 -0.000000116671 -787.321201628338 -0.000000004820 -787.321201628406 -0.000000000069 -787.321201628427 -0.000000000021 -787.321201628 15 7.840481207602e+02 -4.169127389046e+03 1.431970244886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47831479e-01 9.42070532e-01 4.28745859e-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 8 8 8 7 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 0.021576011 -0.021400866 0.007015401 -0.004644216 -0.010437932 0.001572500 -0.000271018 -0.006374839 -0.007364808 -0.000133532 0.009718677 0.019455910 -0.001178147 0.001928746 -0.012181224 -0.006129409 -0.000576286 -0.005884807 0.005143835 -0.001660610 -0.012785046 0.006061522 0.003485885 0.002836903 -0.008660195 -0.002646782 0.000332236 -0.005546068 -0.009762583 -0.012308268 0.001251644 -0.002548864 0.013612076 -0.001746382 -0.001647633 -0.003956833 0.000969313 0.002407890 -0.002582721 -0.005443613 -0.007796376 -0.011073631 0.001962790 0.006184563 -0.008551038 0.004948034 0.004688262 0.010217205 0.005681662 0.008969391 0.000791471 0.000286112 -0.001497542 -0.001859644 -0.003111653 -0.000861450 -0.005671574 -0.003491514 0.008568583 0.004827830 -0.001924208 -0.003014324 -0.000455670 -0.001603084 -0.001788204 0.002658039 -0.002808063 -0.002465875 -0.003321742 0.001270152 0.001589109 0.004430835 -0.000460078 0.000955666 0.004407483 0.000060874 -0.002592437 -0.003914144 -0.001940483 -0.002273722 -0.003163700 0.002875173 -0.001104019 0.007580628 0.006052424 0.004220261 0.002076174 0.001095395 0.004668513 0.002050706 -0.002596582 -0.002407979 -0.005336561 -0.001595644 -0.003720151 0.003433295 -0.006841785 0.006270371 0.001487078 0.000963893 0.011677896 0.000961734 -0.005289761 0.002952563 0.010317424 0.000629839 0.002106003 -0.003186385 0.001526335 0.001270282 0.003506855 0.003060430 0.004915817 0.000026009 0.021576011 0.006127059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -787.333655101765 -787.333668076623 -0.000012974858 -787.333667760196 0.000000316427 -787.333668209407 -0.000000449211 -787.333668215933 -0.000000006526 -787.333668220414 -0.000000004481 -787.333668220602 -0.000000000188 -787.333668220609 -0.000000000008 -787.333668221 8 7.834128518034e+02 -4.136341258148e+03 1.415914591420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795988 -18.758308 -18.751659 -13.984514 -9.967104 -9.953578 -9.951282 -9.941214 -9.933702 -9.923027 -9.916796 -9.909767 -9.909092 -9.907566 -9.904936 -9.902204 -9.892720 -0.971607 -0.927069 -0.920821 -0.824223 -0.774470 -0.714793 -0.696740 -0.678516 -0.663274 -0.633206 -0.605918 -0.568224 -0.556380 -0.547925 -0.532266 -0.521306 -0.485143 -0.448334 -0.443249 -0.439843 -0.430477 -0.423257 -0.414811 -0.412225 -0.405774 -0.395757 -0.386029 -0.382347 -0.377005 -0.367676 -0.358913 -0.343412 -0.331567 -0.327295 -0.322050 -0.315540 -0.315145 -0.309177 -0.292388 -0.286666 -0.278921 -0.270615 -0.261843 -0.228249 -0.216308 -0.201058 -0.196376 -0.173047 -0.039639 -0.027367 0.031110 0.049936 0.057486 0.084179 0.088782 0.094062 0.098809 0.100386 0.104725 0.109601 0.124549 0.129177 0.132533 0.138931 0.140968 0.144178 0.155707 0.157424 0.160770 0.165658 0.168078 0.174260 0.177450 0.178633 0.186897 0.192926 0.199482 0.208147 0.218057 0.219636 0.225809 0.228692 0.233248 0.237285 0.243373 0.248943 0.253359 0.268919 0.272082 0.278923 0.290406 0.293945 0.307590 0.312308 0.323156 0.327623 0.329209 0.334780 0.344841 0.351213 0.359587 0.362659 0.367898 0.371255 0.374975 0.382764 0.392080 0.400577 0.403575 0.418708 0.422254 0.436794 0.438570 0.454764 0.456214 0.462609 0.466436 0.481881 0.484416 0.489058 0.516189 0.524875 0.577119 0.601009 0.615667 0.627208 0.637212 0.648940 0.656148 0.690987 0.712487 0.732412 0.750895 0.775088 0.809080 0.828636 0.833518 0.850518 0.861634 0.867491 0.883595 0.907608 0.912583 0.930066 0.938744 0.945352 0.972237 0.977443 0.986000 0.989852 0.996763 1.001385 1.009376 1.037218 1.043527 1.055762 1.062566 1.069975 1.090043 1.115168 1.126894 1.138862 1.144600 1.157823 1.175103 1.196148 1.213065 1.222807 1.258457 1.292922 1.314650 1.347490 1.360057 1.485667 1.560878 1.715417 1.723081 1.804863 22.276440 22.474312 22.500125 22.528221 22.530607 22.552553 22.579322 22.606464 22.630540 22.641385 22.655562 22.670154 22.768419 31.509787 41.519737 41.528189 41.564296 29.116281 29.118497 29.118534 22.049164 15.957283 15.958902 15.957746 15.959703 15.958869 15.959463 15.957864 15.956063 15.956337 15.954976 15.954829 15.956257 15.956724 2.496255 2.488607 2.540790 1.761002 1.545887 1.543369 1.633241 1.613057 1.716162 1.609834 1.627295 1.656216 1.443014 1.516447 1.351121 1.558808 1.292104 1.366768 1.249018 1.315118 1.168517 1.340620 1.308597 1.394965 1.391716 1.280279 1.237158 1.348310 1.190696 1.433665 1.256312 1.173170 1.356656 1.283880 1.434678 1.307722 1.534992 1.521952 1.122754 1.916762 1.573313 1.974171 2.089246 1.133302 2.265320 2.154906 1.667767 1.673394 1.371568 1.579710 2.002508 1.618262 1.391703 1.279249 1.419241 1.405061 1.377082 1.648488 1.418881 1.384309 1.301959 1.287893 1.179210 1.550635 1.191099 1.443076 1.299735 1.376233 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13236 0.85947 0.94595 0.91471 1.14757 1.13021 1.15844 0.37974 0.41102 0.37165 1.13229 0.85942 0.93729 0.91229 1.20950 1.09474 1.13420 0.38507 0.31396 0.34185 1.13240 0.85938 0.94659 0.90887 1.05306 1.24505 1.10819 0.24161 0.39257 0.38263 1.15936 0.83102 0.83191 0.76592 0.96845 1.07877 0.99589 0.17742 0.26180 0.23646 1.17433 0.81421 0.73202 0.63090 0.82844 0.93055 0.87365 0.07696 0.22297 0.13292 1.17446 0.81395 0.74216 0.57237 0.82318 0.84528 0.87157 0.03322 0.10082 0.14934 1.17434 0.81430 0.73100 0.61794 0.84837 0.89769 0.87719 0.09250 0.16621 0.12664 1.17427 0.81420 0.72582 0.61444 0.87716 0.91043 0.88333 0.09710 0.17216 0.13744 1.17441 0.81412 0.74739 0.62631 0.91982 0.89085 0.77865 0.16197 0.11712 0.08090 1.17444 0.81420 0.74453 0.60659 0.83877 0.91353 0.82277 0.07779 0.15974 0.10666 1.17448 0.81405 0.77870 0.28448 0.79881 0.77047 0.95792 0.10673 0.02729 -0.10910 1.17432 0.81418 0.74841 0.52048 0.84173 0.88334 0.91174 0.21152 0.08900 0.14904 1.17435 0.81414 0.74975 0.54413 0.82523 0.88594 0.91651 0.18777 0.12981 0.16052 1.17437 0.81434 0.74810 0.65869 0.80843 0.89062 0.92970 0.11662 0.16065 0.19766 1.17443 0.81412 0.75502 0.53466 0.80010 0.86815 0.93123 0.16080 0.09542 0.08776 1.17443 0.81417 0.75754 0.51328 0.80428 0.86702 0.92837 0.18826 0.06254 0.08774 1.17439 0.81420 0.75263 0.52765 0.82335 0.88924 0.89889 0.21719 0.17839 -0.01930 0.51206 0.25993 0.51297 0.26570 0.51720 0.26915 0.51576 0.27422 0.51301 0.31091 0.50646 0.25030 0.51045 0.25648 0.51120 0.28768 0.51332 0.25894 0.50750 0.25036 0.51449 0.30338 0.51426 0.30133 0.48015 0.16615 0.51635 0.23204 0.51245 0.24228 0.51400 0.25238 0.51245 0.28740 0.51251 0.28846 0.51602 0.25962 0.51596 0.25675 0.51568 0.25593 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 O O O N 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 -0.451135 -0.320609 -0.270345 -0.306985 -0.416966 -0.126349 -0.346177 -0.406357 -0.311526 -0.259018 0.396163 -0.343753 -0.388149 -0.499179 -0.221675 -0.197648 -0.256644 0.228001 0.221331 0.213649 0.210016 0.176083 0.243244 0.233074 0.201119 0.227735 0.242141 0.182128 0.184409 0.353698 0.251601 0.245268 0.233624 0.200157 0.199024 0.224357 0.227297 0.228393 0.00000 -6.63523723e-01 6.20164513e-01 3.18612015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6865 1.5763 0.8098 2.4464 -95.8817 -108.5537 -97.6718 7.4165 -8.1423 3.4538 4.8207 -7.8513 3.0306 7.4165 -8.1423 3.4538 -60.5273 66.0073 -0.1423 -11.7934 56.5118 55.2750 41.9196 0.7137 -13.8413 -6.6751 -7519.7954 -2360.9372 -495.1391 -408.5596 -357.4530 -80.3571 49.3414 -170.3323 15.7608 -1526.7355 -1421.1239 -410.7798 29.3986 -54.8153 -56.4438 0 -787.3336682 8.429E-9 8.321E-6 3.5840786,-5.8372579,2.2531792,5.5140028,-6.0536327,2.5677959 C01 [X(C13H21N1O3)] -0.6635237 0.6201645 0.318612 @ 0.000017331 -0.000023107 0.000008324 -0.000005921 -0.000004232 0.000005468 0.000006710 -0.000005960 0.000003793 -0.000015584 0.000013435 -0.000004995 0.000005342 -0.000013401 0.000004654 -0.000008680 0.000036966 -0.000022179 0.000009506 -0.000012042 0.000011804 -0.000020316 0.000016032 -0.000011550 0.000013000 0.000002751 -0.000020867 -0.000000779 -0.000007976 -0.000012944 0.000004356 0.000006709 0.000003820 -0.000000020 0.000004520 -0.000002945 -0.000013462 -0.000012705 -0.000002231 -0.000009842 0.000001631 0.000002367 -0.000006105 -0.000003138 -0.000000095 0.000008255 0.000012930 -0.000002950 0.000001871 0.000003019 0.000016608 0.000000490 -0.000001034 -0.000005946 0.000005104 0.000000025 -0.000009517 0.000008397 -0.000001915 0.000001196 0.000001476 -0.000004827 -0.000002313 -0.000001221 0.000000719 -0.000005577 0.000005697 -0.000005080 -0.000000359 0.000002595 -0.000004155 0.000005850 0.000004075 -0.000001915 0.000001909 0.000000403 -0.000000037 -0.000000313 0.000000904 0.000008730 0.000007544 0.000002771 -0.000005666 0.000002565 0.000001496 -0.000000973 0.000006587 -0.000006270 0.000002176 -0.000004968 -0.000006600 0.000000820 -0.000000268 0.000001956 0.000001703 0.000002569 0.000000208 -0.000002863 0.000002764 0.000000027 -0.000004084 0.000005624 -0.000000211 -0.000005634 0.000003538 -0.000002049 0.000006424 0.000003274 -0.000002176 -0.000002143 0.000006110 -0.000002734 0.000004297 0.000003652 218.1439999999999 AuxInfo=1/0/N:14,17,15,16,8,12,13,7,10,5,9,6,11,4,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,13.3/rA:38OOONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s7;s2s6;s3s8;s2;s11;s11;s3;s12;s13;s15s16;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000202168 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:14,17,15,16,8,12,13,7,10,5,9,6,11,4,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,13.3/rA:38OOONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s7;s2s6;s3s8;s2;s11;s11;s3;s12;s13;s15s16;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2505.inp" -scrdir="/scratch/" chk=000202168-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 000202168 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 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| 0.000206 0.000049 0.096443 0.028051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.118758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.6801286220 212 492 212 65 65 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 0 218.1439999999999 AuxInfo=1/0/N:14,17,15,16,8,12,13,7,10,5,9,6,11,4,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,13.3/rA:38OOONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s7;s2s6;s3s8;s2;s11;s11;s3;s12;s13;s15s16;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753166 0.000000 8.665111 8.026702 0.000000 3.774375 3.781961 4.900702 0.000000 2.485548 2.997657 6.241726 1.479556 0.000000 1.468688 2.394090 7.359264 2.486865 1.547962 0.000000 4.980027 4.697438 3.810077 1.480950 2.500220 3.831150 0.000000 6.249943 5.795850 2.416248 2.485126 3.844454 4.951169 1.541353 0.000000 2.470651 1.479362 7.499502 3.056310 2.556278 1.534406 4.289853 5.206818 0.000000 7.525164 6.941988 1.466535 3.854538 5.052020 6.310616 2.553983 1.531733 6.553652 0.000000 4.074812 1.405442 8.580110 4.852050 4.295687 3.725861 5.614599 6.539682 2.477882 7.587343 0.000000 4.976287 2.492014 8.680911 5.342856 5.101176 4.400818 6.150717 6.795619 2.904116 7.887290 1.416627 0.000000 4.842886 2.387395 9.358539 5.833717 5.137538 4.766634 6.388591 7.410002 3.748431 8.280828 1.417061 2.459620 0.000000 9.934182 9.217402 1.460374 6.211944 7.471056 8.677413 4.979248 3.748182 8.814892 2.429893 9.708101 9.840190 10.362726 0.000000 6.305453 3.758409 9.547163 6.638974 6.444836 5.805538 7.311169 7.860944 4.317870 8.826327 2.441388 1.414619 2.823959 10.612676 0.000000 6.198444 3.689153 10.160811 7.034349 6.470381 6.082606 7.508274 8.391550 4.919457 9.174971 2.443057 2.832148 1.408822 11.093592 2.441417 0.000000 6.834876 4.232592 10.255685 7.392739 7.041616 6.529025 7.927419 8.603038 5.158131 9.433908 2.829862 2.458911 2.453741 11.218029 1.412006 1.416979 0.000000 2.595715 3.869057 6.640377 2.185777 1.114468 2.165950 2.941192 4.319708 3.489688 5.410040 5.225430 6.122826 5.950442 7.810409 7.468494 7.325412 8.000910 0.000000 2.828492 2.602049 6.386695 2.106034 1.106646 2.174175 2.639327 4.090195 2.729618 5.093433 3.789402 4.777962 4.398759 7.504653 6.021421 5.724699 6.431112 1.789819 0.000000 2.054147 3.353446 7.407536 2.687967 2.181421 1.106529 4.146621 5.047426 2.158237 6.499853 4.584007 5.025774 5.735819 8.788850 6.437278 6.998634 7.307659 2.567420 3.085482 0.000000 5.101359 4.321083 4.147431 2.102988 2.736175 4.042367 1.108333 2.181264 4.246294 2.812979 5.074910 5.689310 5.676303 5.160239 6.740872 6.727789 7.211416 3.325578 2.411473 4.602722 0.000000 5.217850 5.359628 4.103035 2.172835 2.799094 4.281977 1.120031 2.185554 5.026635 2.769353 6.389049 7.069400 7.054875 5.108953 8.252405 8.237030 8.785358 2.807732 2.953523 4.574543 1.787418 0.000000 4.050457 4.507353 4.950975 1.030811 2.089208 2.779484 2.082561 2.651057 3.524564 4.096084 5.612214 5.986397 6.689303 6.323275 7.314003 7.892436 8.174867 2.476863 2.978875 2.554641 2.971747 2.549383 0.000000 6.364656 5.538818 2.652658 2.717387 4.114744 4.971421 2.174753 1.104734 4.909309 2.165758 6.098421 6.150054 7.040441 4.017195 7.134262 7.907357 7.957630 4.812605 4.314653 5.069003 2.514645 3.098846 2.946030 0.000000 6.428794 6.357143 2.610438 2.739222 4.136531 5.131132 2.185292 1.108427 5.557390 2.153838 7.204566 7.411627 8.179140 3.992248 8.546573 9.212599 9.386892 4.457818 4.632872 4.994171 3.100568 2.556054 2.466420 1.780586 0.000000 2.775963 2.120272 8.368112 3.993200 3.517001 2.189392 5.307035 6.116106 1.107290 7.515792 2.766467 2.868121 4.075819 9.720690 4.216033 5.107197 5.173785 4.334305 3.787077 2.449544 5.325389 6.045575 4.279672 5.742162 6.367736 0.000000 3.420111 2.135859 6.615182 2.643394 2.711351 2.172500 3.765344 4.431686 1.106439 5.784186 2.800409 2.891264 4.120566 7.941962 4.246819 5.155137 5.216235 3.774225 2.902847 2.573714 3.736289 4.672019 3.128756 3.977613 4.822475 1.825870 0.000000 7.691992 7.418404 2.123757 4.177973 5.217386 6.600148 2.808298 2.192030 7.064664 1.114846 8.190073 8.632588 8.821897 2.699201 9.631112 9.797357 10.179656 5.349254 5.279951 6.781998 3.169719 2.556670 4.353438 3.100276 2.528924 8.058173 6.417429 0.000000 7.676296 6.758336 2.124528 4.190287 5.237477 6.508095 2.831561 2.190250 6.589800 1.114723 7.257270 7.587701 7.802812 2.683723 8.409026 8.600495 8.889132 5.691461 5.043965 6.864293 2.635025 3.141551 4.663620 2.521072 3.091185 7.593242 5.824235 1.802544 0.000000 0.993587 2.230535 8.935126 4.148351 2.797713 1.995149 5.209039 6.546825 2.512762 7.734747 3.466890 4.550497 4.026994 10.148059 5.792072 5.390898 6.152571 3.038657 2.744438 2.853673 5.116774 5.483009 4.625537 6.613617 6.877824 2.881146 3.518902 7.932402 7.743619 0.000000 4.890962 2.777555 8.302768 4.985505 4.931416 4.118828 5.921409 6.417950 2.590322 7.621808 2.191838 1.093696 3.456370 9.541370 2.175339 3.925778 3.444584 5.974132 4.836904 4.528652 5.636243 6.891735 5.479489 5.711755 6.910361 2.384879 2.381301 8.404030 7.456155 4.680103 0.000000 4.605187 2.570454 9.496592 5.845304 4.957860 4.745856 6.320804 7.499799 4.047209 8.304911 2.169279 3.442065 1.094681 10.456834 3.918446 2.189074 3.453983 5.615889 4.110928 5.796676 5.584536 6.832414 6.733222 7.285831 8.274760 4.502064 4.546549 8.719615 7.819437 3.690611 4.350386 0.000000 10.727001 9.993050 2.062501 6.962881 8.297571 9.416679 5.842547 4.478652 9.499274 3.352522 10.439866 10.451911 11.157951 1.101432 11.185320 11.841287 11.860768 8.666949 8.399931 9.443920 6.086543 6.036738 6.978209 4.602049 4.566113 10.342494 8.570872 3.684249 3.673576 10.982220 10.079977 11.323844 0.000000 10.110352 9.137021 2.135881 6.481284 7.658692 8.879674 5.186181 4.109630 8.895221 2.723470 9.505280 9.647277 10.039831 1.111667 10.309501 10.673685 10.807769 8.070855 7.534812 9.115570 5.127358 5.381930 6.755908 4.258686 4.606585 9.831434 8.020374 3.100930 2.498437 10.217459 9.452004 10.134809 1.805172 0.000000 10.139946 9.651976 2.136778 6.489935 7.660317 8.966017 5.185133 4.123688 9.271947 2.725465 10.251358 10.507058 10.864182 1.111780 11.345518 11.672469 11.906511 7.847212 7.707474 9.074419 5.430291 5.070767 6.564277 4.640826 4.265710 10.215994 8.480699 2.517597 3.077719 10.377597 10.236459 10.856102 1.805236 1.805425 0.000000 7.094168 4.654184 9.835893 7.224987 7.186533 6.496392 7.911145 8.287750 4.967492 9.259950 3.431415 2.170339 3.919863 10.903058 1.095917 3.437218 2.177648 8.240786 6.860470 6.998323 7.403442 8.912814 7.816900 7.459215 8.923864 4.740842 4.763640 10.137467 8.874693 6.672860 2.490178 5.014302 11.382232 10.613282 11.707958 0.000000 6.924495 4.554725 10.876235 7.863488 7.227800 6.933429 8.233941 9.168036 5.879888 9.845566 3.433644 3.927881 2.168114 11.725190 3.436789 1.095745 2.182822 8.009386 6.392788 7.900021 7.382915 8.888150 8.762067 8.738118 10.035306 6.104901 6.156400 10.417996 9.196330 6.045031 5.021521 2.517714 12.508655 11.236746 12.267623 4.346716 0.000000 7.915939 5.327243 11.031532 8.425488 8.119648 7.618845 8.903045 9.508061 6.230635 10.269582 3.924777 3.450335 3.445631 11.932154 2.180528 2.185016 1.094915 9.083917 7.490416 8.380240 8.152545 9.775215 9.208520 8.816802 10.316195 6.201408 6.244890 11.048625 9.670427 7.221279 4.346444 4.361803 12.539709 11.460918 12.659501 2.513088 2.519273 0.000000 C13H21NO3 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 0 218.1439999999999 AuxInfo=1/0/N:14,17,15,16,8,12,13,7,10,5,9,6,11,4,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,13.3/rA:38OOONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s7;s2s6;s3s8;s2;s11;s11;s3;s12;s13;s15s16;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5497749 0.1577320 0.1312620 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 8722 LenP2D= 27343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.82D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.049454185826 -787.127106876672 -0.077652690846 -787.308472320969 -0.181365444297 -787.321735753011 -0.013263432042 -787.332382424109 -0.010646671098 -787.333760135809 -0.001377711700 -787.333787810875 -0.000027675066 -787.333794471682 -0.000006660807 -787.333715510040 0.000078961642 -787.333715503350 0.000000006690 -787.333715736078 -0.000000232728 -787.333715824640 -0.000000088562 -787.333715828882 -0.000000004242 -787.333715829081 -0.000000000199 -787.333715829077 0.000000000005 -787.333715829107 -0.000000000030 -787.333715829 16 7.834128176162e+02 -4.136341438663e+03 1.415914776595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737192. 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= 22578 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= 9.56D-15 1.00D-09 XBig12= 2.02D+02 7.20D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 2.77D+01 1.07D+00. 114 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 9.60D-02 3.76D-02. 114 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 1.87D-05 4.22D-04. 58 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 3.12D-09 6.22D-06. 3 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 2.82D-13 5.56D-08. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 2.42D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 519 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.867 22.192 160.417 -10.404 3.313 142.148 231.052 56.075 265.320 -26.840 13.999 273.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2159.200S Wed Nov 8 01:59:10 2017 -18.79599 -18.75831 -18.75166 -13.98451 -9.96710 -9.95358 -9.95128 -9.94121 -9.93371 -9.92302 -9.91679 -9.90976 -9.90909 -9.90756 -9.90493 -9.90220 -9.89271 -0.97161 -0.92707 -0.92082 -0.82422 -0.77447 -0.71479 -0.69674 -0.67851 -0.66327 -0.63321 -0.60592 -0.56822 -0.55638 -0.54792 -0.53226 -0.52130 -0.48514 -0.44833 -0.44325 -0.43984 -0.43047 -0.42326 -0.41481 -0.41223 -0.40577 -0.39576 -0.38603 -0.38235 -0.37700 -0.36767 -0.35891 -0.34341 -0.33156 -0.32729 -0.32205 -0.31553 -0.31514 -0.30918 -0.29239 -0.28666 -0.27892 -0.27061 -0.26184 -0.22825 -0.21631 -0.20106 -0.19637 -0.17304 -0.03963 -0.02737 0.03111 0.04994 0.05751 0.08419 0.08879 0.09407 0.09881 0.10039 0.10473 0.10960 0.12456 0.12918 0.13253 0.13893 0.14097 0.14418 0.15571 0.15743 0.16077 0.16566 0.16808 0.17427 0.17745 0.17863 0.18690 0.19293 0.19950 0.20815 0.21806 0.21965 0.22581 0.22870 0.23326 0.23730 0.24339 0.24896 0.25337 0.26899 0.27210 0.27893 0.29047 0.29397 0.30761 0.31231 0.32319 0.32763 0.32921 0.33480 0.34485 0.35122 0.35960 0.36268 0.36790 0.37127 0.37498 0.38279 0.39210 0.40058 0.40360 0.41872 0.42228 0.43679 0.43858 0.45479 0.45623 0.46261 0.46643 0.48190 0.48442 0.48906 0.51620 0.52487 0.57714 0.60102 0.61567 0.62724 0.63723 0.64897 0.65610 0.69100 0.71249 0.73241 0.75089 0.77511 0.80909 0.82863 0.83353 0.85051 0.86164 0.86750 0.88360 0.90761 0.91259 0.93006 0.93875 0.94536 0.97224 0.97745 0.98602 0.98986 0.99678 1.00139 1.00938 1.03722 1.04352 1.05577 1.06256 1.06998 1.09006 1.11518 1.12690 1.13886 1.14461 1.15783 1.17511 1.19614 1.21307 1.22280 1.25845 1.29294 1.31466 1.34749 1.36006 1.48568 1.56088 1.71543 1.72309 1.80489 22.27645 22.47431 22.50013 22.52823 22.53061 22.55256 22.57932 22.60647 22.63054 22.64139 22.65557 22.67016 22.76842 31.50980 41.51974 41.52818 41.56430 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 O O O N 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 -0.451121 -0.320623 -0.270376 -0.307158 -0.416926 -0.126438 -0.345905 -0.406411 -0.311459 -0.258883 0.396158 -0.343687 -0.388158 -0.499187 -0.221679 -0.197642 -0.256673 0.228005 0.221312 0.213681 0.209969 0.176064 0.243255 0.233058 0.201117 0.227719 0.242110 0.182085 0.184364 0.353700 0.251573 0.245275 0.233623 0.200167 0.199027 0.224355 0.227292 0.228416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.097421 -0.320623 -0.270376 -0.063904 0.032391 0.087244 0.040128 0.027763 0.158370 0.107567 0.396158 -0.092113 -0.142884 0.133630 0.002676 0.029649 -0.028257 0.00000 6.04109228e-01 -6.46742057e-01 3.78546757e-01 1.69867065e+02 2.21920928e+01 1.60417034e+02 -1.04039819e+01 3.31280628e+00 1.42147662e+02 -4.9904 -2.9144 0.0006 0.0007 0.0008 7.5754 11.9126 32.3184 34.9535 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 11.5802 32.2418 34.9389 39.0042 63.6182 68.8969 103.9935 111.4009 118.6009 141.3655 156.5128 178.4246 211.7307 224.4015 232.3255 239.1795 283.8293 379.1434 398.0856 404.7458 411.7203 446.3327 472.4619 499.3845 501.6633 535.6921 609.9167 639.8557 691.1273 699.2796 757.8143 780.5968 802.8790 822.7470 845.5844 879.8318 884.6270 889.3139 920.4744 949.1660 961.6798 975.1430 982.6471 984.7184 1017.7882 1022.4469 1058.2930 1062.8677 1073.8904 1083.3257 1090.0099 1105.7435 1116.0557 1137.0342 1143.1829 1158.6026 1167.6638 1168.1991 1177.9382 1215.6502 1219.4612 1229.3169 1246.2767 1267.6874 1275.5633 1286.3661 1312.3073 1323.7278 1349.0247 1354.5834 1375.7807 1383.1400 1388.8469 1395.4922 1440.1065 1443.3756 1454.1244 1457.9487 1458.0925 1467.8975 1474.5963 1479.7047 1482.3654 1490.1393 1500.1691 1593.4445 1611.9286 2856.5620 2902.8580 2917.1314 2922.8803 2948.3058 2980.7977 2989.6780 2992.6972 3001.6280 3020.0975 3039.0809 3056.5592 3069.1250 3101.2825 3128.9245 3137.1465 3155.3416 3164.2888 3173.3717 3417.2113 3528.3864 5.0906 3.5609 1.8379 4.5899 4.2975 4.0632 2.2046 3.2888 3.2044 2.7363 3.0993 3.3749 3.3030 1.2312 4.8584 5.2715 3.3218 2.6746 3.5256 3.6080 2.9760 1.2279 3.0694 3.7943 2.8784 4.0935 6.4427 3.8840 2.1231 1.3050 1.6179 1.0817 4.5566 1.2580 3.0785 1.3625 3.2613 1.4779 2.2975 3.2934 1.3828 2.8576 1.2991 5.5227 2.7879 2.0605 2.4415 4.6562 1.8964 1.5803 2.8207 1.5481 1.4457 1.7465 3.1470 1.3996 1.1489 1.1961 1.1690 2.2396 1.5157 1.5111 1.2711 1.1887 1.1000 1.3071 1.3313 1.3251 1.3708 1.3423 1.3430 1.3538 5.9756 1.5121 1.1625 2.2257 1.1770 1.1695 1.0839 1.0639 1.0811 1.2187 1.6846 1.0807 1.0866 6.4872 6.2282 1.0711 1.0533 1.0686 1.0357 1.1055 1.0556 1.0731 1.1024 1.0764 1.0861 1.0913 1.1086 1.1011 1.0969 1.0847 1.0890 1.0928 1.0955 1.1003 1.0740 1.0651 0.0004 0.0022 0.0013 0.0041 0.0102 0.0114 0.0140 0.0240 0.0266 0.0322 0.0447 0.0633 0.0872 0.0365 0.1545 0.1777 0.1577 0.2265 0.3292 0.3482 0.2972 0.1441 0.4037 0.5575 0.4268 0.6921 1.4121 0.9369 0.5975 0.3760 0.5474 0.3883 1.7306 0.5017 1.2969 0.6214 1.5037 0.6887 1.1469 1.7481 0.7535 1.6010 0.7391 3.1552 1.7015 1.2691 1.6111 3.0992 1.2885 1.0927 1.9745 1.1152 1.0610 1.3303 2.4232 1.1069 0.9229 0.9617 0.9557 1.9501 1.3280 1.3454 1.1632 1.1255 1.0545 1.2743 1.3508 1.3681 1.4698 1.4511 1.4977 1.5260 6.7911 1.7349 1.4204 2.7319 1.4663 1.4647 1.3577 1.3506 1.3851 1.5722 2.1810 1.4139 1.4407 9.7046 9.5346 5.1495 5.2292 5.3576 5.2133 5.6619 5.5260 5.6510 5.8172 5.7137 5.8366 5.9387 6.1021 6.1107 6.2157 6.2570 6.3147 6.4104 6.4628 6.5282 7.3892 7.8123 0.0306 0.5815 6.8310 0.1460 1.0770 0.6413 1.1331 0.1790 2.0566 3.7363 7.8523 3.6014 2.6168 4.7028 0.9335 1.1482 6.4765 5.6731 8.8363 4.1246 0.0958 166.7406 24.7549 0.8264 11.6320 10.4804 0.9289 5.6269 31.6674 77.4370 93.9337 5.8004 15.1084 0.6571 12.5949 3.0039 14.6499 7.7204 33.7732 48.3837 0.7967 19.5856 0.8042 5.0123 26.9992 16.3831 29.0074 75.5390 66.8184 30.3244 43.8665 3.6014 2.0485 3.4377 51.8866 1.2577 17.2666 3.7400 41.2911 191.8168 57.8274 20.6918 6.0521 0.1491 1.4089 0.5395 1.9425 8.5526 2.5551 1.6672 26.9493 35.8689 5.4113 28.7438 1.4288 5.0136 87.2425 21.8013 11.4947 14.5711 11.0826 26.6358 44.2824 0.5755 5.5486 22.6056 79.7096 103.4307 55.8606 87.3569 108.2496 63.9057 22.2995 3.5820 75.4945 55.2184 11.6249 54.0482 21.9683 46.9457 33.0239 2.6524 11.3407 28.8510 24.3580 4.5467 1.2241 17.8353 8 8 8 7 6 6 6 6 6 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