Gaussian 09 GINC-KIMIK2131 CBGUSER 000037048 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:16,15,17,18,9,12,14,6,13,8,5,10,7,11,3,4,1,2/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:38OONN2C3CC3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s6;s5;s3;s1s5;s2s8;s4s9;s11;s10s13;s8;s13;s1;s2;s6;s6;s9;s9;s12;s12;s3;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5552.inp" -scrdir="/scratch/" chk=000037048.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000037048 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 10 17 11 18 7 9 25 7 12 6 8 10 7 19 20 11 15 12 21 22 14 13 23 24 14 16 26 27 28 29 30 31 32 33 34 35 36 37 38 1.3627 1.426 1.3641 1.4254 1.3619 1.4317 1.0125 1.309 1.4957 1.5019 1.3916 1.3919 1.4936 1.095 1.0954 1.3948 1.4958 1.536 1.0939 1.0938 1.3947 1.3949 1.0953 1.0951 1.395 1.4933 1.0874 1.0944 1.0934 1.0949 1.0943 1.0957 1.0952 1.0948 1.0943 1.0934 1.094 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 9 7 6 6 8 5 5 5 7 7 19 3 3 4 5 5 11 3 3 3 12 12 21 1 1 5 2 2 8 4 4 4 9 9 23 11 11 14 10 10 13 8 8 8 27 27 28 13 13 13 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 9 25 25 12 8 10 10 7 19 20 19 20 20 4 6 6 11 15 15 12 21 22 21 22 22 5 14 14 8 13 13 9 23 24 23 24 24 14 16 16 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.0128 116.9629 110.0644 126.3052 123.5559 103.858 120.0938 119.4626 120.4436 111.1199 111.7333 111.8798 107.6353 109.9135 104.2715 116.8681 121.1608 121.9605 119.7822 120.4567 119.7611 101.2587 111.2987 111.6694 111.4339 111.6193 109.3922 121.0547 119.1661 119.7791 120.0937 119.9086 119.9977 107.8887 109.2507 109.5464 110.9283 110.9737 108.2344 119.9998 120.8027 119.1975 119.9976 119.5701 120.4323 112.9868 111.3168 110.3318 105.1779 107.2233 109.591 110.2849 111.3567 111.2431 108.0394 109.1912 106.596 111.9582 109.5631 108.2898 109.5632 108.7396 108.6584 110.8157 110.9531 108.1773 109.809 108.4965 108.5107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 18 18 11 11 11 9 9 25 25 7 7 7 25 25 25 12 12 7 7 7 8 8 8 10 10 10 6 6 10 10 6 6 8 8 5 5 19 19 20 20 5 5 15 15 5 5 5 11 11 11 3 3 3 21 21 21 22 22 22 1 1 5 5 2 2 8 8 11 11 16 16 11 11 11 14 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 10 10 17 17 17 11 11 18 18 18 7 7 7 7 9 9 9 9 9 9 7 7 12 12 12 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 5 14 33 34 35 8 13 36 37 38 4 6 4 6 12 21 22 12 21 22 3 6 9 23 24 7 19 20 7 19 20 11 15 11 15 1 14 1 14 3 4 3 4 3 4 2 13 2 13 27 28 29 27 28 29 4 23 24 4 23 24 4 23 24 13 26 13 26 14 16 14 16 10 26 10 26 30 31 32 30 31 32 -89.9992 90.0122 42.7242 -79.0403 162.5976 90.0054 -89.9993 63.8348 -58.4278 -177.3454 -0.5979 178.2381 -177.5314 1.3046 1.8805 -116.6432 120.7837 178.9152 60.3915 -62.1817 -1.0681 -179.8941 2.2023 -118.4814 123.1142 90.001 -149.7606 -33.2693 -89.9834 30.255 146.7462 -179.9914 0.006 -0.0072 179.9902 0.0022 179.9906 -179.9822 0.0063 62.9325 -118.2914 -59.7047 119.0714 -172.677 6.0991 179.9967 0.0014 -0.0007 -179.996 -168.9677 -50.8803 71.0196 11.0297 129.1171 -108.983 -2.4634 117.1641 -122.4796 115.9627 -124.4098 -4.0535 -121.4026 -1.7751 118.5813 179.9891 -0.0979 0.0004 179.9134 -179.9901 0.0071 0.0052 -179.9976 -0.0061 -179.9183 179.9966 0.0844 80.358 -159.7071 -40.9534 -99.6448 20.2901 139.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11026 NPrTT= 55716 LenC2= 10072 LenP2D= 32642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00417 0.00806 0.00857 0.00904 0.01044 0.01224 0.01339 0.01592 0.01620 0.01653 0.01679 0.01855 0.02148 0.02160 0.02169 0.02183 0.02216 0.02261 0.02382 0.03490 0.04495 0.04880 0.05682 0.05967 0.06016 0.06699 0.07206 0.07256 0.07291 0.07355 0.08196 0.08742 0.09927 0.10090 0.10163 0.10631 0.10758 0.11122 0.11568 0.13726 0.14043 0.15528 0.15761 0.15993 0.15997 0.16000 0.16001 0.16008 0.16014 0.16022 0.16086 0.16109 0.16183 0.16334 0.20221 0.22493 0.22511 0.23469 0.24134 0.24955 0.24990 0.25009 0.25232 0.25508 0.26255 0.26465 0.28530 0.30109 0.31810 0.32271 0.32827 0.32919 0.33624 0.34148 0.34173 0.34187 0.34213 0.34225 0.34251 0.34269 0.34279 0.34292 0.34308 0.34331 0.34333 0.34376 0.34391 0.34414 0.34452 0.34468 0.35014 0.35187 0.36669 0.39417 0.41176 0.42087 0.43552 0.43946 0.45783 0.46337 0.46793 0.47936 0.48902 0.50146 0.50436 0.56931 0.63216 RFO step: Lambda=-3.42691074D-07. 1 2 3 0.00171750 0.00000233 0.00000000 0.00000184 0.00000080 0.00000080 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 R39 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 2.68512 2.76849 2.69775 2.78340 2.63866 2.79488 1.93032 2.49717 2.85138 2.88638 2.68724 2.68650 2.86337 2.08727 2.07895 2.69058 2.86980 2.98395 2.08860 2.09675 2.66729 2.67908 2.08632 2.09124 2.67405 2.86726 2.06815 2.08164 2.08737 2.09441 2.09364 2.08580 2.08422 2.09127 2.09281 2.07972 2.09432 2.09349 2.08130 2.05078 1.98803 1.90792 2.12273 2.19127 1.84701 2.11769 2.09238 2.07293 1.95586 1.90779 1.93147 1.89949 1.87412 1.89373 2.02602 2.08846 2.16868 2.07495 2.11033 2.09768 1.75728 1.95275 1.94678 1.96132 1.95363 1.89102 2.01243 2.14752 2.12291 2.08361 2.06353 2.13455 1.86540 1.91624 1.89951 1.95879 1.94347 1.87995 2.06250 2.10966 2.11086 2.09782 2.11335 2.07196 1.92087 1.93647 1.94833 1.90084 1.88700 1.86856 1.94679 1.94008 1.93086 1.87422 1.86715 1.90216 1.93898 1.94518 1.83833 1.91098 1.91578 1.91337 1.94003 1.93911 1.84879 1.90390 1.91555 1.91590 -2.99410 0.17462 0.97468 -1.16161 3.04793 1.54275 -1.65624 1.06718 -1.05651 -3.13622 0.12611 -3.00864 2.91768 -0.21707 -0.18087 -2.26750 1.89421 -2.95537 1.24118 -0.88030 0.00213 3.13654 -0.11971 -2.24838 1.98106 1.60695 -2.56901 -0.48437 -1.51366 0.59357 2.67820 3.12061 -0.04390 -0.04174 3.07694 0.03719 -3.13111 -3.08395 0.03092 1.29030 -1.84386 -0.82172 2.32730 -2.86836 0.28066 3.10741 0.02565 -0.01143 -3.09319 -2.88049 -0.77540 1.30725 0.23788 2.34297 -1.85756 0.18026 2.28193 -1.89215 2.26071 -1.92081 0.18829 -1.88983 0.21184 2.32094 3.11066 -0.01909 -0.00213 -3.13187 -3.07941 0.04344 0.00301 3.12586 -0.01486 3.11517 -3.13769 -0.00767 1.43126 -2.76071 -0.64487 -1.72960 0.36162 2.47745 0.00004 -0.00008 -0.00009 -0.00008 0.00016 0.00010 -0.00001 -0.00014 0.00002 0.00001 -0.00008 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00010 0.00006 -0.00004 0.00000 0.00005 0.00006 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00006 0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00007 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 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2.68506 2.76814 2.69746 2.78310 2.63887 2.79507 1.93023 2.49693 2.85143 2.88645 2.68705 2.68652 2.86344 2.08728 2.07899 2.69072 2.86988 2.98393 2.08864 2.09666 2.66731 2.67904 2.08632 2.09119 2.67405 2.86726 2.06814 2.08164 2.08737 2.09441 2.09368 2.08578 2.08421 2.09136 2.09292 2.07973 2.09438 2.09353 2.08128 2.05058 1.98847 1.90824 2.12349 2.19231 1.84724 2.11775 2.09227 2.07298 1.95615 1.90775 1.93129 1.89942 1.87416 1.89370 2.02589 2.08816 2.16911 2.07499 2.11030 2.09766 1.75729 1.95259 1.94677 1.96137 1.95362 1.89114 2.01252 2.14755 2.12281 2.08387 2.06330 2.13452 1.86558 1.91598 1.89956 1.95855 1.94365 1.88002 2.06244 2.10958 2.11102 2.09793 2.11316 2.07205 1.92074 1.93645 1.94838 1.90082 1.88713 1.86856 1.94676 1.94006 1.93072 1.87424 1.86719 1.90229 1.93936 1.94500 1.83827 1.91092 1.91554 1.91353 1.94000 1.93929 1.84874 1.90369 1.91563 1.91594 -2.99614 0.17187 0.97794 -1.15840 3.05108 1.54228 -1.65665 1.06637 -1.05716 -3.13699 0.12399 -3.01064 2.92160 -0.21303 -0.17817 -2.26479 1.89689 -2.95893 1.23764 -0.88387 0.00246 3.13673 -0.11827 -2.24661 1.98286 1.60679 -2.56909 -0.48463 -1.51378 0.59352 2.67799 3.12062 -0.04417 -0.04177 3.07663 0.03688 -3.13073 -3.08423 0.03135 1.28933 -1.84470 -0.82278 2.32638 -2.86937 0.27979 3.10712 0.02530 -0.01145 -3.09326 -2.87858 -0.77361 1.30905 0.23951 2.34448 -1.85604 0.17775 2.27908 -1.89494 2.25802 -1.92383 0.18534 -1.89233 0.20900 2.31817 3.11096 -0.01975 -0.00258 -3.13329 -3.07916 0.04403 0.00333 3.12652 -0.01477 3.11619 -3.13794 -0.00698 1.43331 -2.75866 -0.64276 -1.72720 0.36401 2.47992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000029 0.008553 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.355562e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 10 17 11 18 7 9 25 7 12 6 8 10 7 19 20 11 15 12 21 22 14 13 23 24 14 16 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4209 1.465 1.4276 1.4729 1.3963 1.479 1.0215 1.3214 1.5089 1.5274 1.422 1.4216 1.5152 1.1045 1.1001 1.4238 1.5186 1.579 1.1052 1.1096 1.4115 1.4177 1.104 1.1066 1.415 1.5173 1.0944 1.1016 1.1046 1.1083 1.1079 1.1038 1.1029 1.1067 1.1075 1.1005 1.1083 1.1078 1.1014 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 7 7 9 7 6 6 8 5 5 5 7 7 19 3 3 4 5 5 11 3 3 3 12 12 21 1 1 5 2 2 8 4 4 4 9 9 23 11 11 14 10 10 13 8 8 8 27 27 28 13 13 13 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 9 25 25 12 8 10 10 7 19 20 19 20 20 4 6 6 11 15 15 12 21 22 21 22 22 5 14 14 8 13 13 9 23 24 23 24 24 14 16 16 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.5008 113.9055 109.3158 121.6234 125.5505 105.8256 121.3347 119.8843 118.7703 112.0627 109.3081 110.6653 108.833 107.3794 108.5025 116.0825 119.6598 124.2565 118.8857 120.9133 120.1879 100.6848 111.8844 111.5422 112.3754 111.935 108.3475 115.3038 123.0438 121.6336 119.3821 118.2313 122.3008 106.8793 109.7923 108.8339 112.2303 111.3525 107.7129 118.1726 120.8749 120.9436 120.1963 121.086 118.7144 110.0575 110.9518 111.6312 108.9101 108.1174 107.0604 111.5431 111.1582 110.6299 107.3849 106.9797 108.9855 111.0955 111.4508 105.3284 109.4913 109.766 109.628 111.1554 111.1029 105.928 109.0852 109.7529 109.7731 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 10 10 10 18 18 11 11 11 9 9 25 25 7 7 7 25 25 25 12 12 7 7 7 8 8 8 10 10 10 6 6 10 10 6 6 8 8 5 5 19 19 20 20 5 5 15 15 5 5 5 11 11 11 3 3 3 21 21 21 22 22 22 1 1 5 5 2 2 8 8 11 11 16 16 11 11 11 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 17 17 17 11 11 18 18 18 7 7 7 7 9 9 9 9 9 9 7 7 12 12 12 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 5 14 33 34 35 8 13 36 37 38 4 6 4 6 12 21 22 12 21 22 3 6 9 23 24 7 19 20 7 19 20 11 15 11 15 1 14 1 14 3 4 3 4 3 4 2 13 2 13 27 28 29 27 28 29 4 23 24 4 23 24 4 23 24 13 26 13 26 14 16 14 16 10 26 10 26 30 31 32 30 31 -171.5495 10.0051 55.8449 -66.5551 174.6338 88.393 -94.8956 61.1452 -60.5333 -179.6919 7.2257 -172.3826 167.1709 -12.4374 -10.3629 -129.9181 108.5301 -169.3305 71.1143 -50.4374 0.1221 179.7103 -6.8591 -128.8227 113.5066 92.0713 -147.1934 -27.7524 -86.7265 34.0088 153.4498 178.7979 -2.5154 -2.3913 176.2955 2.131 -179.3996 -176.6975 1.7719 73.929 -105.6454 -47.0811 133.3446 -164.3447 16.0809 178.0415 1.4695 -0.655 -177.227 -165.0402 -44.4273 74.8996 13.6295 134.2424 -106.4306 10.3284 130.745 -108.4122 129.5289 -110.0545 10.7883 -108.2791 12.1375 132.9802 178.2275 -1.0937 -0.1218 -179.4429 -176.4371 2.4889 0.1726 179.0986 -0.8511 178.486 -179.7764 -0.4393 82.0052 -158.1771 -36.9484 -99.0987 20.719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:16,15,17,18,9,12,14,6,13,8,5,10,7,11,3,4,1,2/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:38OONN2C3CC3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s6;s5;s3;s1s5;s2s8;s4s9;s11;s10s13;s8;s13;s1;s2;s6;s6;s9;s9;s12;s12;s3;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516423 0.000000 3.187496 6.136273 0.000000 4.756821 6.026767 2.275863 0.000000 2.398159 3.657323 3.056011 3.480063 0.000000 2.837020 4.898034 2.488041 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1.579037 5.325687 6.272268 0.000000 3.771583 2.441849 5.487721 5.976067 2.868845 4.395876 5.164818 2.488839 6.484472 2.450254 1.417706 6.856999 0.000000 2.489660 3.727388 4.669485 5.642849 2.473492 3.863228 4.604562 2.846956 5.794349 1.411471 2.430338 6.419990 1.415047 0.000000 4.957168 2.888692 4.801677 3.679458 2.558765 2.997059 3.626865 1.518633 5.561736 3.849988 2.551062 4.996405 3.869676 4.364451 0.000000 5.041381 2.872501 6.877071 7.405570 4.386093 5.913164 6.638043 3.875960 7.785301 3.846650 2.553381 8.209256 1.517288 2.551961 5.100795 0.000000 1.465020 6.501117 4.194134 6.039817 3.736530 4.243606 4.741723 4.911912 5.422471 2.467328 5.105180 6.506134 4.291193 2.877537 6.274923 5.246098 0.000000 6.430475 1.472909 7.528606 6.993592 4.530128 5.705968 6.647020 3.267032 8.422926 5.038711 2.431383 8.187970 3.305126 4.555133 3.449779 3.525787 7.250336 0.000000 2.441138 5.827838 2.721268 3.270278 2.160698 1.104537 2.143934 3.408568 4.125316 2.690846 4.566101 4.329475 4.857730 4.072911 3.986132 6.347565 3.769579 6.396010 0.000000 3.816610 5.069591 3.384254 2.605303 2.174689 1.100133 2.121803 2.715106 4.462386 3.425508 4.109704 4.049373 4.905481 4.615633 2.607535 6.397228 5.244882 5.548518 1.789282 0.000000 4.941840 8.331028 2.151170 3.309240 5.320286 4.547733 3.171500 6.270494 1.105242 5.523898 7.250230 2.245804 7.425316 6.614187 6.589042 8.717865 5.807363 9.472278 4.686582 5.230227 0.000000 4.612488 7.080902 2.150261 3.160559 4.655472 4.357972 3.029895 5.353213 1.109553 4.819820 6.115888 2.243528 6.272394 5.653996 5.760397 7.439256 5.505221 8.358149 4.804050 5.105737 1.795749 0.000000 5.974269 7.064798 3.201975 2.150296 5.078439 4.467605 3.063150 5.383332 2.243064 5.848762 6.397067 1.104032 7.049900 6.785456 5.116162 8.303299 7.193523 8.211079 5.201435 4.709885 2.940989 2.420947 0.000000 6.000219 8.089950 3.034979 2.139972 5.427016 4.365841 2.955154 6.038654 2.233941 6.195461 7.248186 1.106638 7.860986 7.372669 5.781003 9.247797 7.216774 9.089195 4.805122 4.543939 2.410456 3.051387 1.785209 0.000000 2.230955 6.469468 1.021482 3.239307 3.100325 2.728579 2.118695 4.330102 2.233292 2.935424 5.174128 3.351000 5.105130 4.090995 5.142632 6.438909 3.231587 7.500608 2.683141 3.760967 2.713905 2.610585 4.127448 4.026336 0.000000 2.763093 4.602332 5.235024 6.506693 3.467357 4.739956 5.401504 3.941172 6.328431 2.187504 3.419727 7.148928 2.165224 1.094419 5.458198 2.742395 2.557806 5.380956 4.783832 5.570319 7.046184 6.115256 7.533681 8.089852 4.498692 0.000000 5.816151 2.396327 5.676411 4.483127 3.449551 4.065678 4.568859 2.160354 6.294554 4.593435 2.633355 5.676047 4.041754 4.834560 1.101556 5.024508 7.058154 2.945676 5.064049 3.702189 7.361602 6.353127 5.603146 6.497140 6.016771 5.902925 0.000000 5.040904 3.779022 4.209688 2.726731 2.783281 2.777202 2.974979 2.173942 4.774404 4.135498 3.356300 4.017003 4.565086 4.860597 1.104588 5.860656 6.442031 4.501889 3.855094 2.375439 5.790613 5.033653 4.099913 4.765361 4.741607 5.930602 1.795051 0.000000 5.321906 3.502976 5.324298 4.111958 2.993092 3.158206 4.046281 2.185295 6.195309 4.310536 3.206162 5.555060 4.477506 4.910959 1.108315 5.700869 6.640622 3.631556 3.987155 2.454857 7.152053 6.544739 5.796979 6.197585 5.663997 5.992517 1.789157 1.779552 0.000000 5.578554 3.181402 7.643557 8.103457 4.903089 6.403240 7.310627 4.349099 8.653142 4.404352 3.037251 9.025717 2.182696 3.156276 5.500010 1.107908 5.717980 3.350461 6.759625 6.786572 9.577962 8.390419 9.172387 10.030784 7.190409 3.292916 5.405702 6.385603 5.920286 0.000000 5.056850 3.911362 7.041571 7.870589 4.898305 6.394754 7.017365 4.641430 7.915000 4.077165 3.442700 8.531427 2.174718 2.680028 5.967737 1.103756 4.980512 4.629467 6.727159 7.019229 8.774318 7.488645 8.644493 9.577565 6.483414 2.434387 5.967727 6.630252 6.610777 1.782271 0.000000 5.822040 2.558921 7.278076 7.581952 4.879928 6.386135 6.979066 4.123186 8.033388 4.559788 2.733737 8.338889 2.167444 3.383277 5.127436 1.102923 6.147586 3.342820 6.966947 6.793132 9.019206 7.601632 8.288915 9.405834 6.953035 3.681189 4.828251 5.862687 5.823691 1.776961 1.796330 0.000000 2.130266 6.446470 5.111876 6.759605 4.033570 4.693042 5.459818 5.071291 6.411848 2.746080 5.099781 7.385951 4.179340 2.851189 6.479702 4.985945 1.106653 7.006627 4.180634 5.579227 6.844421 6.513537 8.067880 8.103401 4.205486 2.400172 7.224326 6.815494 6.737810 5.257446 4.729285 5.993309 0.000000 2.135287 6.532377 4.443580 6.370482 4.172509 4.853611 5.141163 5.202847 5.471449 2.828177 5.202648 6.670522 4.233420 2.872593 6.615022 4.994428 1.107469 7.422623 4.565452 5.897737 5.871074 5.333962 7.234866 7.460672 3.463607 2.307623 7.287796 6.761892 7.132141 5.598281 4.543570 5.828496 1.808047 0.000000 2.051804 7.503545 4.271978 6.281597 4.444217 4.617071 4.981811 5.737750 5.453230 3.346162 6.089058 6.626543 5.361717 3.951644 7.001420 6.346558 1.100538 8.238840 3.951456 5.615375 5.633784 5.653055 7.414445 7.203062 3.294446 3.651329 7.862172 7.059084 7.304529 6.803077 6.063537 7.241714 1.805439 1.804577 0.000000 6.390502 2.139149 7.913857 7.649092 4.803973 6.075878 7.136060 3.746457 8.917798 5.043653 2.734760 8.840398 3.156705 4.365752 4.245677 3.104057 7.019683 1.108266 6.615913 6.021063 9.930942 8.847466 8.944230 9.753054 7.749420 5.035034 3.921640 5.318506 4.357224 2.613938 4.165107 3.132553 6.623318 7.195112 8.031617 0.000000 6.364285 2.138159 7.327104 6.599413 4.309304 5.264514 6.304337 3.084646 8.272077 5.041750 2.729157 7.910120 3.796745 4.843514 2.965639 4.335785 7.311290 1.107825 5.935128 4.925043 9.297549 8.349301 8.010048 8.724266 7.377155 5.760764 2.608331 4.051908 2.839757 4.150999 5.422806 4.305463 7.076119 7.633084 8.221364 1.805111 0.000000 7.461034 2.067092 8.388413 7.697036 5.508857 6.644287 7.483458 4.172698 9.174387 6.054206 3.336042 8.847659 4.193555 5.519942 4.118506 4.170641 8.280230 1.101378 7.398614 6.428428 10.249320 9.051585 8.756835 9.751192 8.417189 6.308661 3.369407 5.099144 4.320780 3.982967 5.251115 3.732223 8.054731 8.388806 9.283326 1.807301 1.807163 0.000000 0.5939250 0.2845338 0.2168989 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= 215 215 215 215 215 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 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= 11026 NPrTT= 55716 LenC2= 10010 LenP2D= 32267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.54D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.009782230498 -804.097180402132 -0.087398171634 -804.247713641224 -0.150533239093 -803.549472339635 0.698241301589 -804.230839548603 -0.681367208968 -804.323910365323 -0.093070816720 -804.324037635603 -0.000127270280 -804.324195093365 -0.000157457761 -804.324204918018 -0.000009824654 -804.324190918914 0.000013999104 -804.324191293882 -0.000000374967 -804.324191312049 -0.000000018167 -804.324191584464 -0.000000272415 -804.324191624247 -0.000000039783 -804.324191626177 -0.000000001929 -804.324191626242 -0.000000000065 -804.324191626259 -0.000000000017 -804.324191626 17 8.018578649734e+02 -4.631476237430e+03 1.647435038300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 4160749568 MDV= 3865082458 LenX= 3865082458 LenY= 3865033617 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98074463e-01 1.27718751e+00 -3.94266984e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038357309 0.015957255 0.016367657 0.009745720 -0.029381467 0.026099952 0.010789597 0.024399683 0.004376115 -0.005306152 -0.010847746 0.001261583 -0.014472563 0.002685015 -0.012892199 -0.003046361 0.004566102 -0.010246868 0.012016955 -0.005867534 -0.024639587 0.000138660 -0.018076430 -0.001570458 -0.012692523 0.000944707 0.015344320 0.028399383 -0.012245120 0.005600536 -0.011936649 0.018568751 -0.006619204 -0.009692887 -0.018028396 -0.001796292 0.010108701 0.012233480 0.011547213 -0.000581824 0.004841198 0.001853717 0.000216321 -0.010914231 0.001498542 0.004649872 0.000672390 0.008204491 0.000907954 0.012533732 -0.010777360 0.010489072 -0.003623503 -0.009251373 -0.000152601 0.009152013 -0.000353640 -0.001249819 -0.006746230 0.002249381 -0.008063085 0.005198380 0.002999298 -0.000700901 0.000799259 0.009269185 -0.000198888 -0.006840705 0.002461699 -0.005544936 -0.004007234 -0.002217862 0.006190666 0.004439488 -0.003097327 0.000886620 0.004732401 0.002621805 0.007316055 0.000073335 0.002562738 -0.009253450 0.000280316 -0.003133339 -0.003838720 -0.002248155 -0.008146800 0.009187384 0.000033338 -0.002206697 0.000074310 0.005765722 0.000871707 0.003839957 -0.006042562 0.000281940 0.002217772 -0.004546584 -0.007384219 0.007887193 0.005993566 -0.002517247 -0.005339131 0.002810874 0.000945388 0.006401923 0.007446006 -0.003364664 -0.002691764 -0.000030591 -0.009460550 0.001655447 -0.004680527 0.003258420 0.038357309 0.009820245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.351659153985 -804.351749415620 -0.000090261635 -804.351748559478 0.000000856142 -804.351750384044 -0.000001824566 -804.351924043228 -0.000173659184 -804.351924062130 -0.000000018902 -804.351924112989 -0.000000050858 -804.351924627051 -0.000000514062 -804.351924651201 -0.000000024150 -804.351924651931 -0.000000000731 -804.351924651955 -0.000000000024 -804.351924652019 -0.000000000064 -804.351924652025 -0.000000000007 -804.351924652 13 8.003844725608e+02 -4.576760104074e+03 1.621077220485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 4160749568 MDV= 3865082458 LenX= 3865082458 LenY= 3865033617 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O O V V V V V V V V V V V V V V V V V V V V 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85940 0.93810 0.91727 1.15683 0.96793 1.30777 0.39055 0.15826 0.48269 1.13233 0.85943 0.93997 0.91505 1.11528 1.18738 1.12394 0.28405 0.36053 0.36839 1.15916 0.83117 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0.91922 0.27593 0.17035 0.22403 1.17418 0.81432 0.72219 0.72985 0.88291 0.93727 0.91342 0.17329 0.25346 0.21892 1.17435 0.81431 0.74781 0.68755 0.96737 0.70211 0.96412 0.21863 0.06830 0.19149 1.17438 0.81431 0.74663 0.68493 0.85002 0.94629 0.82780 0.14057 0.19877 0.13521 0.50724 0.24139 0.51078 0.24597 0.51639 0.26447 0.51572 0.26946 0.51534 0.26071 0.51472 0.26400 0.48526 0.18337 0.51619 0.23999 0.50843 0.23077 0.50379 0.20540 0.50809 0.27111 0.50835 0.26841 0.51185 0.26962 0.50595 0.23603 0.51136 0.26016 0.51237 0.26846 0.51303 0.24495 0.51361 0.27459 0.51349 0.26224 0.51403 0.25415 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.311108 -0.286349 -0.439555 -0.128098 0.210770 -0.636579 0.238431 0.224120 -0.379807 0.188134 -0.045866 -0.481997 0.399945 -0.583850 -0.872193 -0.819791 -0.536044 -0.518914 0.251369 0.243242 0.219143 0.214818 0.223956 0.221281 0.331366 0.243827 0.260797 0.290801 0.220800 0.223240 0.218537 0.258013 0.228474 0.219172 0.242016 0.211797 0.224277 0.231823 0.00000 7.06743256e-01 1.76450624e+00 -5.03085143e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7964 4.4849 -0.1279 4.8330 -99.1593 -98.8462 -107.2917 -7.0285 -9.2873 2.7506 2.6064 2.9195 -5.5260 -7.0285 -9.2873 2.7506 23.0749 79.4898 29.8312 20.8294 8.5425 21.7551 -7.8497 2.3185 5.4510 19.0341 -4100.9329 -1815.7903 -536.6161 -65.9065 -104.4869 -70.7887 -44.0357 26.1064 -18.6687 -1057.0170 -827.6129 -415.9547 3.9204 -21.1921 11.9718 0 -804.3519247 2.307E-9 5.572E-5 1.9378149,2.1706032,-4.1084181,-5.2254917,-6.904913,2.0450275 C01 [X(C14H20N2O2)] 0.7067433 1.7645062 -0.0503085 @ -0.000062742 0.000105290 -0.000011241 0.000033160 0.000107611 -0.000089260 0.000084358 0.000181123 0.000108722 0.000028771 0.000160239 -0.000001091 0.000076186 -0.000060327 0.000017490 -0.000018559 0.000062458 0.000039607 0.000013623 -0.000323566 -0.000117391 -0.000071397 0.000085459 -0.000053311 -0.000123719 -0.000112800 0.000062504 0.000019506 -0.000028950 0.000056492 0.000055525 -0.000079222 0.000036747 -0.000027085 0.000056039 0.000030791 0.000016656 -0.000022504 0.000028442 0.000002240 -0.000009018 0.000010033 -0.000031076 -0.000016857 -0.000031976 0.000013700 -0.000009612 0.000011881 0.000010380 -0.000097615 0.000007697 -0.000055543 -0.000031383 0.000074476 -0.000002860 -0.000000328 0.000003123 0.000016030 0.000000360 -0.000016281 0.000020132 0.000007238 -0.000007316 0.000014747 -0.000025789 -0.000015641 0.000007208 0.000010656 -0.000007932 0.000007197 -0.000001478 -0.000006469 -0.000038214 0.000012818 -0.000062585 -0.000009674 0.000004551 -0.000031098 -0.000009345 0.000002567 0.000014964 0.000002261 0.000008878 -0.000013159 0.000018206 0.000000047 0.000003860 -0.000002521 0.000007685 -0.000008418 -0.000004463 -0.000015164 0.000006207 -0.000001242 -0.000012263 -0.000018859 0.000001758 0.000035046 -0.000006799 0.000015782 -0.000021021 0.000029568 0.000004771 -0.000000863 -0.000007142 -0.000005638 0.000012147 -0.000012517 0.000010183 0.000005092 -0.000016616 -0.000008303 0.000003457 -0.000007501 228.16199999999986 AuxInfo=1/0/N:16,15,17,18,9,12,14,6,13,8,5,10,7,11,3,4,1,2/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:38OONN2C3CC3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s6;s5;s3;s1s5;s2s8;s4s9;s11;s10s13;s8;s13;s1;s2;s6;s6;s9;s9;s12;s12;s3;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000037048 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:16,15,17,18,9,12,14,6,13,8,5,10,7,11,3,4,1,2/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:38OONN2C3CC3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s6;s5;s3;s1s5;s2s8;s4s9;s11;s10s13;s8;s13;s1;s2;s6;s6;s9;s9;s12;s12;s3;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7336.inp" -scrdir="/scratch/" chk=000037048-Freq.chk nprocshared=8 mem=31GB #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 000037048 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000309 0.000063 0.070154 0.013799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.457462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.9464554302 220 512 220 67 67 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 0 228.16199999999986 AuxInfo=1/0/N:16,15,17,18,9,12,14,6,13,8,5,10,7,11,3,4,1,2/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:38OONN2C3CC3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s6;s5;s3;s1s5;s2s8;s4s9;s11;s10s13;s8;s13;s1;s2;s6;s6;s9;s9;s12;s12;s3;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638865 0.000000 3.036857 6.487503 0.000000 4.645517 6.074401 2.306174 0.000000 2.401415 3.754476 3.202046 3.472083 0.000000 2.790690 5.033399 2.517854 2.509247 1.527404 0.000000 3.344803 5.734398 1.396321 1.321446 2.523398 1.515231 0.000000 3.709899 2.461643 4.280262 3.951730 1.422025 2.571801 3.407904 0.000000 4.398659 7.261946 1.478986 2.480662 4.420481 3.777554 2.345913 5.258964 0.000000 1.420905 4.220973 3.463484 4.487589 1.421637 2.553004 3.340812 2.447284 4.739026 0.000000 4.213205 1.427586 5.299121 5.230575 2.450597 3.865508 4.650592 1.423791 6.227645 2.794526 0.000000 5.268804 7.114432 2.355151 1.508884 4.584315 3.741470 2.260635 5.139776 1.579036 5.325688 6.272269 0.000000 3.771583 2.441849 5.487722 5.976067 2.868845 4.395876 5.164818 2.488838 6.484472 2.450254 1.417706 6.856999 0.000000 2.489661 3.727388 4.669485 5.642849 2.473492 3.863228 4.604562 2.846956 5.794350 1.411470 2.430339 6.419990 1.415047 0.000000 4.957167 2.888693 4.801677 3.679458 2.558764 2.997058 3.626864 1.518633 5.561736 3.849988 2.551062 4.996405 3.869676 4.364451 0.000000 5.041381 2.872501 6.877071 7.405571 4.386093 5.913164 6.638043 3.875960 7.785301 3.846650 2.553382 8.209257 1.517288 2.551962 5.100795 0.000000 1.465020 6.501116 4.194134 6.039817 3.736530 4.243606 4.741723 4.911911 5.422471 2.467328 5.105180 6.506134 4.291192 2.877536 6.274922 5.246098 0.000000 6.430476 1.472909 7.528607 6.993592 4.530128 5.705969 6.647020 3.267032 8.422926 5.038711 2.431383 8.187970 3.305126 4.555134 3.449780 3.525787 7.250337 0.000000 2.441138 5.827838 2.721268 3.270278 2.160698 1.104536 2.143934 3.408568 4.125316 2.690847 4.566101 4.329475 4.857729 4.072910 3.986131 6.347565 3.769579 6.396010 0.000000 3.816610 5.069592 3.384254 2.605303 2.174689 1.100133 2.121803 2.715107 4.462386 3.425509 4.109705 4.049374 4.905481 4.615634 2.607535 6.397229 5.244883 5.548519 1.789282 0.000000 4.941841 8.331029 2.151170 3.309241 5.320286 4.547733 3.171500 6.270495 1.105242 5.523899 7.250231 2.245803 7.425317 6.614187 6.589042 8.717865 5.807363 9.472279 4.686583 5.230228 0.000000 4.612489 7.080902 2.150260 3.160559 4.655472 4.357972 3.029894 5.353214 1.109552 4.819820 6.115888 2.243527 6.272394 5.653996 5.760397 7.439256 5.505221 8.358149 4.804050 5.105736 1.795749 0.000000 5.974269 7.064799 3.201975 2.150296 5.078439 4.467606 3.063149 5.383332 2.243063 5.848763 6.397067 1.104031 7.049900 6.785456 5.116162 8.303300 7.193523 8.211080 5.201435 4.709885 2.940989 2.420946 0.000000 6.000218 8.089950 3.034978 2.139971 5.427015 4.365841 2.955154 6.038654 2.233940 6.195462 7.248186 1.106637 7.860986 7.372669 5.781003 9.247797 7.216773 9.089195 4.805122 4.543939 2.410456 3.051386 1.785209 0.000000 2.230955 6.469468 1.021482 3.239307 3.100324 2.728579 2.118695 4.330102 2.233293 2.935424 5.174128 3.351001 5.105129 4.090994 5.142631 6.438909 3.231587 7.500608 2.683141 3.760967 2.713906 2.610585 4.127448 4.026336 0.000000 2.763094 4.602332 5.235025 6.506693 3.467358 4.739956 5.401504 3.941172 6.328432 2.187504 3.419727 7.148928 2.165224 1.094419 5.458198 2.742394 2.557806 5.380957 4.783832 5.570320 7.046184 6.115257 7.533682 8.089852 4.498692 0.000000 5.816151 2.396328 5.676411 4.483127 3.449551 4.065678 4.568859 2.160354 6.294554 4.593435 2.633355 5.676048 4.041754 4.834561 1.101556 5.024509 7.058154 2.945677 5.064049 3.702189 7.361602 6.353127 5.603146 6.497140 6.016771 5.902925 0.000000 5.040904 3.779022 4.209688 2.726732 2.783281 2.777202 2.974979 2.173942 4.774405 4.135498 3.356300 4.017004 4.565086 4.860597 1.104587 5.860656 6.442030 4.501889 3.855094 2.375439 5.790613 5.033653 4.099913 4.765362 4.741607 5.930602 1.795050 0.000000 5.321906 3.502977 5.324298 4.111957 2.993091 3.158205 4.046280 2.185295 6.195309 4.310536 3.206162 5.555060 4.477505 4.910959 1.108315 5.700869 6.640621 3.631557 3.987154 2.454856 7.152052 6.544738 5.796979 6.197584 5.663996 5.992517 1.789157 1.779551 0.000000 5.578554 3.181402 7.643557 8.103458 4.903089 6.403240 7.310627 4.349099 8.653143 4.404352 3.037252 9.025717 2.182696 3.156276 5.500010 1.107908 5.717979 3.350461 6.759625 6.786573 9.577963 8.390420 9.172387 10.030784 7.190409 3.292916 5.405703 6.385602 5.920286 0.000000 5.056851 3.911362 7.041572 7.870589 4.898305 6.394754 7.017366 4.641430 7.915000 4.077165 3.442700 8.531427 2.174719 2.680028 5.967738 1.103756 4.980512 4.629467 6.727159 7.019230 8.774319 7.488645 8.644493 9.577565 6.483414 2.434387 5.967727 6.630252 6.610778 1.782272 0.000000 5.822040 2.558921 7.278076 7.581952 4.879928 6.386135 6.979066 4.123185 8.033388 4.559788 2.733737 8.338889 2.167445 3.383277 5.127436 1.102924 6.147586 3.342820 6.966947 6.793133 9.019206 7.601632 8.288915 9.405834 6.953035 3.681189 4.828251 5.862687 5.823691 1.776962 1.796330 0.000000 2.130266 6.446470 5.111876 6.759605 4.033570 4.693042 5.459818 5.071291 6.411848 2.746079 5.099781 7.385950 4.179339 2.851189 6.479701 4.985945 1.106653 7.006627 4.180634 5.579227 6.844421 6.513537 8.067880 8.103401 4.205486 2.400172 7.224326 6.815494 6.737809 5.257445 4.729285 5.993309 0.000000 2.135287 6.532377 4.443580 6.370482 4.172509 4.853611 5.141163 5.202847 5.471449 2.828177 5.202649 6.670522 4.233420 2.872593 6.615021 4.994428 1.107469 7.422623 4.565453 5.897737 5.871074 5.333963 7.234866 7.460672 3.463607 2.307623 7.287796 6.761892 7.132141 5.598280 4.543570 5.828496 1.808047 0.000000 2.051803 7.503545 4.271978 6.281596 4.444217 4.617071 4.981811 5.737750 5.453229 3.346162 6.089059 6.626542 5.361717 3.951644 7.001419 6.346557 1.100538 8.238840 3.951456 5.615375 5.633783 5.653055 7.414445 7.203061 3.294445 3.651329 7.862172 7.059083 7.304528 6.803077 6.063537 7.241714 1.805439 1.804577 0.000000 6.390502 2.139149 7.913858 7.649092 4.803973 6.075878 7.136060 3.746456 8.917798 5.043653 2.734760 8.840399 3.156705 4.365752 4.245677 3.104057 7.019682 1.108266 6.615913 6.021064 9.930943 8.847466 8.944230 9.753054 7.749420 5.035033 3.921640 5.318506 4.357224 2.613938 4.165107 3.132553 6.623318 7.195112 8.031617 0.000000 6.364285 2.138159 7.327104 6.599413 4.309304 5.264514 6.304337 3.084645 8.272077 5.041750 2.729156 7.910120 3.796745 4.843514 2.965639 4.335785 7.311289 1.107825 5.935128 4.925044 9.297549 8.349301 8.010049 8.724265 7.377154 5.760764 2.608331 4.051908 2.839758 4.150999 5.422806 4.305462 7.076119 7.633084 8.221364 1.805111 0.000000 7.461034 2.067091 8.388413 7.697036 5.508856 6.644287 7.483458 4.172697 9.174387 6.054206 3.336042 8.847660 4.193554 5.519942 4.118506 4.170641 8.280230 1.101376 7.398613 6.428428 10.249320 9.051585 8.756835 9.751191 8.417188 6.308661 3.369407 5.099144 4.320780 3.982967 5.251115 3.732223 8.054731 8.388806 9.283325 1.807301 1.807163 0.000000 C14H20N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:16,15,17,18,9,12,14,6,13,8,5,10,7,11,3,4,1,2/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:38OONN2C3CC3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s6;s5;s3;s1s5;s2s8;s4s9;s11;s10s13;s8;s13;s1;s2;s6;s6;s9;s9;s12;s12;s3;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5939250 0.2845338 0.2168988 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= 11026 NPrTT= 55716 LenC2= 10010 LenP2D= 32267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.54D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.067411559049 -804.135658744817 -0.068247185768 -804.267520142905 -0.131861398088 -803.669493224949 0.598026917956 -804.280663886764 -0.611170661815 -804.351037853076 -0.070373966311 -804.351619312823 -0.000581459747 -804.351861901673 -0.000242588851 -804.351878445082 -0.000016543408 -804.351881377894 -0.000002932812 -804.351900998355 -0.000019620461 -804.351901548729 -0.000000550374 -804.351901424047 0.000000124683 -804.351901589540 -0.000000165493 -804.351901598368 -0.000000008828 -804.351901598751 -0.000000000382 -804.351901598815 -0.000000000065 -804.351901598820 -0.000000000005 -804.351901599 18 8.003845888463e+02 -4.576760240952e+03 1.621077295077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064299. IVT= 167274 IEndB= 167274 NGot= 4160749568 MDV= 3865082090 LenX= 3865082090 LenY= 3865033249 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= 24310 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= 4160748964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908161. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 3.43D+02 7.72D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.51D+02 3.48D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.54D-01 3.85D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 6.67D-05 8.76D-04. 66 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.37D-09 8.87D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.09D-13 4.07D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.55D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.116 -3.587 191.298 7.860 7.324 120.946 320.478 -9.850 367.050 33.937 14.090 209.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2121.400S Thu May 4 16:50:27 2017 -18.79908 -18.76654 -13.99270 -13.95149 -9.95980 -9.95795 -9.94633 -9.94158 -9.93831 -9.92257 -9.91346 -9.91065 -9.90921 -9.90514 -9.90183 -9.89706 -9.88865 -9.87337 -0.96973 -0.94057 -0.87872 -0.77851 -0.75702 -0.72273 -0.69270 -0.68082 -0.64566 -0.63987 -0.63015 -0.60032 -0.58378 -0.54580 -0.52073 -0.51542 -0.49277 -0.46525 -0.45714 -0.45004 -0.44106 -0.41775 -0.41374 -0.39919 -0.39484 -0.38931 -0.37684 -0.37176 -0.36684 -0.36457 -0.36125 -0.35101 -0.34271 -0.33791 -0.32833 -0.32579 -0.32333 -0.31746 -0.30955 -0.30246 -0.29159 -0.28512 -0.26434 -0.25474 -0.21222 -0.20840 -0.19050 -0.18520 -0.15903 -0.03206 -0.02083 0.01307 0.03202 0.05018 0.07546 0.08590 0.09173 0.10121 0.10372 0.10830 0.11054 0.11410 0.12956 0.13382 0.13776 0.14571 0.14764 0.15581 0.15974 0.16287 0.16399 0.16661 0.16897 0.17206 0.17553 0.18342 0.18825 0.19427 0.20002 0.20272 0.21139 0.21557 0.22254 0.23339 0.23824 0.24981 0.25441 0.25929 0.26668 0.27125 0.27394 0.27509 0.28664 0.29419 0.30584 0.30954 0.31144 0.31853 0.32633 0.33237 0.34368 0.34543 0.35210 0.36009 0.37282 0.37605 0.38225 0.39232 0.39764 0.40091 0.40628 0.42169 0.43042 0.43147 0.44007 0.44907 0.45343 0.47092 0.47618 0.48022 0.49693 0.50471 0.51169 0.53538 0.55906 0.58208 0.58529 0.59905 0.60250 0.61797 0.62722 0.64452 0.65140 0.69188 0.70378 0.73438 0.74529 0.74872 0.80104 0.81347 0.83690 0.85736 0.86927 0.87709 0.88441 0.89218 0.91141 0.92479 0.93486 0.94780 0.97105 0.97698 0.99793 1.00761 1.02194 1.03048 1.04879 1.06760 1.07611 1.08075 1.08319 1.09739 1.11039 1.13164 1.13911 1.15952 1.16608 1.17494 1.18216 1.18915 1.19889 1.21173 1.22173 1.24908 1.27934 1.29859 1.33765 1.34019 1.37914 1.42119 1.48788 1.56449 1.73092 1.81276 22.30410 22.50472 22.52655 22.53349 22.54456 22.58723 22.61406 22.62697 22.63685 22.66217 22.68045 22.70203 22.74741 22.84369 31.50463 31.59125 41.55368 41.57852 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.311100 -0.286351 -0.439520 -0.128077 0.210983 -0.636624 0.238402 0.223974 -0.379823 0.188069 -0.045884 -0.482019 0.400005 -0.583817 -0.872211 -0.819814 -0.536012 -0.518918 0.251376 0.243236 0.219137 0.214831 0.223963 0.221292 0.331361 0.243814 0.260801 0.290798 0.220800 0.223239 0.218532 0.258020 0.228463 0.219164 0.242007 0.211796 0.224273 0.231833 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 18 O O N N C C C C C C C C C C C C C C -0.311100 -0.286351 -0.108158 -0.128077 0.210983 -0.142012 0.238402 0.223974 0.054145 0.188069 -0.045884 -0.036764 0.400005 -0.340003 -0.099811 -0.120024 0.153621 0.148984 0.00000 6.29710841e-01 1.79269004e+00 -7.22543087e-02 2.07116351e+02 -3.58674948e+00 1.91297636e+02 7.85967756e+00 7.32377187e+00 1.20946170e+02 -13.3739 -9.3213 -0.0008 -0.0006 -0.0005 4.5924 40.7144 46.8688 51.0107 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 40.6966 46.8573 50.9929 62.6956 69.8938 91.0089 109.2407 115.3101 136.5841 154.7163 177.1248 196.2402 199.1977 204.4206 224.8934 247.0538 263.7999 287.2695 325.6122 335.6509 367.2492 385.0445 434.4172 472.8221 480.7013 532.2869 543.4599 551.9436 602.1396 612.2454 639.7419 670.8248 723.5320 740.9794 775.8662 818.7282 830.1946 839.2421 886.2056 893.2704 912.2387 947.2207 961.0163 978.3529 997.2259 1031.9248 1040.9339 1043.9451 1049.1826 1065.6931 1079.7258 1084.6064 1112.1558 1112.6495 1150.7405 1157.4967 1163.2325 1168.7308 1197.7690 1209.3677 1217.8557 1268.5630 1276.2086 1288.9855 1308.9676 1314.7115 1366.8441 1393.4894 1394.5605 1400.0338 1435.5722 1439.3853 1447.0557 1452.9016 1456.9868 1460.9863 1462.5885 1464.1754 1468.1415 1470.1403 1476.6578 1481.3488 1489.8133 1495.8172 1504.6721 1587.9593 1597.9278 1604.4007 2952.5030 2957.5312 2961.7655 2969.1104 2974.9779 2993.0564 3023.9142 3026.1162 3036.6963 3049.5177 3051.4771 3056.4161 3057.4595 3096.4116 3100.7062 3104.8556 3107.4651 3118.3029 3148.1498 3547.8152 4.2795 3.4791 1.9289 2.4925 2.8887 1.7196 3.1708 2.7276 3.0535 1.0453 2.6688 3.0176 1.3152 1.9764 2.2888 3.5160 1.7853 2.8589 3.7569 4.1449 5.2164 1.9829 4.8075 4.7358 4.5298 1.8892 1.8245 4.3622 3.2825 3.5262 5.3019 4.5760 3.7053 5.2167 3.8000 3.3882 1.4485 1.5614 2.6596 4.3866 4.7939 3.7762 5.3419 2.5636 2.4275 1.9233 2.5669 1.5630 1.7718 2.4370 1.6976 3.8537 1.2602 1.2475 1.4004 1.4689 1.1429 1.4218 4.5240 1.1248 1.5225 1.3629 1.4960 1.3835 2.1663 2.7477 6.2809 1.7513 1.3356 1.4692 1.2867 1.4214 1.9063 1.3979 1.0953 1.1703 1.1870 1.0558 1.1081 1.1126 1.0566 1.1657 1.3161 1.0615 1.1676 7.3376 5.8233 7.2401 1.0314 1.0639 1.0328 1.0408 1.0404 1.0670 1.0628 1.0950 1.1036 1.0946 1.1037 1.0925 1.1043 1.0999 1.0984 1.0981 1.1004 1.1002 1.0906 1.0807 0.0042 0.0045 0.0030 0.0058 0.0083 0.0084 0.0223 0.0214 0.0336 0.0147 0.0493 0.0685 0.0307 0.0487 0.0682 0.1264 0.0732 0.1390 0.2347 0.2751 0.4145 0.1732 0.5345 0.6238 0.6167 0.3154 0.3175 0.7830 0.7012 0.7788 1.2785 1.2133 1.1428 1.6875 1.3477 1.3381 0.5882 0.6480 1.2307 2.0623 2.3505 1.9962 2.9068 1.4457 1.4223 1.2067 1.6387 1.0036 1.1492 1.6307 1.1661 2.6710 0.9184 0.9099 1.0926 1.1596 0.9112 1.1442 3.8240 0.9692 1.3304 1.2922 1.4356 1.3543 2.1869 2.7982 6.9137 2.0036 1.5304 1.6967 1.5624 1.7350 2.3518 1.7386 1.3699 1.4717 1.4961 1.3336 1.4072 1.4168 1.3575 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