Gaussian 09 GINC-KIMIK2026 CBGUSER 000295536 EM64L-G09RevD.01 18-Apr-2018 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 276.2047999999998 0 1 AuxInfo=1/0/N:22,21,20,19,15,10,18,16,14,8,13,17,5,11,12,9,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s6;s5;s3;s5;s3;s4s9;s8s11;s7;s10s14;s9;s4s11;s12;s16;s18s19;s1;s2;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29399.inp" -scrdir="/scratch/" chk=000295536.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 000295536 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 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R40 1 1 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 6 21 7 22 9 11 12 17 6 8 10 7 14 13 23 12 16 15 24 13 17 18 25 15 26 27 19 28 29 20 30 20 31 32 33 34 35 36 37 38 1.3893 1.4564 1.3887 1.4552 1.3909 1.3351 1.3935 1.3228 1.4121 1.4667 1.406 1.4118 1.3999 1.3441 1.1028 1.4286 1.431 1.3967 1.09 1.4673 1.4602 1.4299 1.0921 1.397 1.0892 1.0899 1.3724 1.0909 1.0966 1.3726 1.0913 1.4276 1.0904 1.09 1.0935 1.0953 1.0959 1.0962 1.0933 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 12 6 6 8 1 1 5 2 2 6 5 5 13 3 3 12 5 5 15 3 3 13 4 4 9 8 8 11 7 7 15 10 10 14 9 9 19 4 4 11 12 12 20 16 16 20 18 18 19 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 11 17 8 10 10 5 7 7 6 14 14 13 23 23 12 16 16 15 24 24 13 17 17 9 18 18 11 25 25 15 26 26 14 27 27 19 28 28 11 29 29 20 30 30 20 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.7987 114.1835 117.9039 117.5551 118.9216 118.2949 122.7771 117.2937 122.2084 120.3427 122.9193 116.4695 120.4372 124.461 114.5891 120.9408 120.8868 119.6126 119.5006 121.039 119.424 119.531 120.3499 120.7215 118.9279 120.5491 119.7822 119.6688 123.2121 121.8382 114.9479 119.1571 119.3421 121.5006 120.6892 119.764 119.5451 119.4189 118.3737 122.2073 122.3837 117.7999 119.8159 119.425 118.3908 122.1842 121.0505 120.5339 118.4156 120.9362 120.5907 118.4731 109.1767 102.0493 110.6968 111.3578 111.3876 111.784 110.8638 109.0715 102.1297 111.2939 111.7262 111.3837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 6 6 6 22 22 7 7 7 11 11 9 9 17 17 12 12 8 8 10 10 6 6 10 10 6 6 8 8 1 1 5 5 2 2 6 6 5 5 23 23 3 3 16 16 3 3 12 12 5 5 24 24 3 3 17 17 3 3 13 13 4 4 9 9 7 7 26 26 9 9 28 28 12 12 30 30 16 16 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 6 6 21 21 21 7 7 22 22 22 9 9 11 11 12 12 17 17 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 14 14 14 14 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 5 7 33 34 35 6 14 36 37 38 12 16 13 17 9 18 11 29 1 7 1 7 13 23 13 23 15 24 15 24 2 14 2 14 15 26 15 26 11 25 11 25 4 18 4 18 19 28 19 28 14 27 14 27 8 25 8 25 4 29 4 29 20 30 20 30 10 27 10 27 20 31 20 31 19 32 19 32 18 32 18 32 118.2017 -66.3153 -67.6252 174.4372 55.34 -63.6859 121.0957 54.1593 -68.727 173.31 0.0944 -179.9869 -179.7912 -0.1047 0.0719 -179.9363 -0.0841 -179.7962 -3.6408 -179.2125 177.2523 1.6806 160.1236 -18.7833 -20.8118 160.2814 0.0615 179.1656 -179.0088 0.0954 7.4625 -177.5025 -177.189 -2.154 176.1826 -3.6839 0.8377 -179.0288 179.8471 -0.6641 -1.3119 178.1769 -0.0782 179.9299 -179.9971 0.0111 -179.937 0.0618 -0.0171 179.9816 -1.3743 179.1016 179.5225 -0.0015 -16.4383 164.0407 163.8696 -15.6514 0.1054 179.8119 179.7963 -0.4972 -179.99 -0.0029 0.0019 179.989 0.9133 -179.5616 -179.2232 0.3019 0.0103 -179.9917 -179.9884 0.0096 -0.0091 179.99 -179.9956 0.0035 0.003 -179.9961 -179.995 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 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= 13530 NPrTT= 69888 LenC2= 11048 LenP2D= 34952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.81D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00662 0.00951 0.00978 0.01565 0.01683 0.01707 0.01725 0.01735 0.01773 0.01881 0.01902 0.01919 0.01936 0.01947 0.01991 0.02027 0.02043 0.02060 0.02086 0.02090 0.02107 0.02115 0.02130 0.02154 0.02160 0.02183 0.02264 0.02774 0.03086 0.03776 0.10055 0.10114 0.10615 0.10676 0.14684 0.15901 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16029 0.16061 0.16158 0.16245 0.17203 0.21997 0.22011 0.22068 0.22225 0.22344 0.23075 0.23398 0.24403 0.24464 0.24835 0.24951 0.24999 0.25013 0.25128 0.25622 0.26824 0.32883 0.33392 0.33951 0.34057 0.34127 0.34218 0.34251 0.34420 0.34456 0.34642 0.34675 0.34716 0.34777 0.34815 0.34822 0.34865 0.34991 0.35563 0.36146 0.36740 0.37597 0.37864 0.38922 0.39210 0.39974 0.41280 0.41515 0.42646 0.45016 0.45078 0.45372 0.45953 0.46864 0.46887 0.47545 0.48545 0.49653 0.51404 0.54914 0.57390 0.59164 RFO step: Lambda=-3.65750037D-07. 1 2 3 0.00178472 0.00000253 0.00000000 0.00000110 0.00000029 0.00000029 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 R40 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 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 2.66909 2.80359 2.67275 2.80207 2.61524 2.57134 2.63434 2.53440 2.70454 2.77137 2.69704 2.69054 2.66390 2.59187 2.07183 2.74387 2.70495 2.65745 2.06897 2.76953 2.74208 2.69627 2.07534 2.67473 2.06827 2.06932 2.64071 2.06811 2.07389 2.64288 2.06843 2.70920 2.07039 2.06999 2.09025 2.07951 2.08741 2.08715 2.09104 2.07978 2.00395 2.00577 2.04601 2.03192 2.07199 2.05722 2.15392 2.07263 2.10436 2.10554 2.12312 2.06247 2.09661 2.21069 2.02761 2.04488 2.12173 2.08318 2.07828 2.11638 2.08387 2.08292 2.09719 2.10303 2.08297 2.10483 2.08667 2.09169 2.15330 2.11613 2.01376 2.08989 2.06689 2.12634 2.09971 2.09506 2.08831 2.09408 2.05814 2.13096 2.15886 2.03726 2.08706 2.09190 2.05937 2.13192 2.10771 2.09298 2.08250 2.10270 2.09565 2.08484 1.91817 1.83865 1.93266 1.91910 1.92213 1.93162 1.93735 1.91976 1.83802 1.91801 1.93116 1.91824 1.99964 -1.18070 -1.12002 3.09652 1.00750 -1.13529 2.05387 1.01931 -1.10720 3.10990 0.00195 -3.14028 -3.13884 -0.00107 0.00027 -3.14113 0.00062 3.14140 -0.02336 -3.12618 3.12947 0.02665 -3.09561 0.04792 0.03408 -3.10557 0.01165 -3.13639 -3.11814 0.01701 0.04022 3.13333 -3.14086 -0.04774 3.12477 -0.02816 0.02999 -3.12294 3.13853 -0.00168 -0.00502 3.13795 -0.00161 3.13979 3.14062 -0.00116 -3.13985 0.00257 0.00112 -3.13964 -0.02925 3.12786 3.11878 -0.00729 -0.01569 3.12460 3.12968 -0.01321 -0.00024 -3.14100 3.13757 -0.00319 -3.14141 -0.00009 0.00037 -3.14149 0.00813 3.13426 -3.12173 0.00440 -0.00030 -3.14147 3.14043 -0.00074 0.00047 3.14154 -3.14084 0.00023 -0.00052 -3.14159 3.14066 -0.00042 0.00014 -0.00002 -0.00005 -0.00003 0.00001 0.00013 0.00005 0.00006 -0.00008 -0.00009 0.00000 -0.00004 -0.00005 0.00001 0.00002 0.00003 -0.00004 -0.00009 -0.00001 -0.00004 -0.00007 -0.00005 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00011 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00014 0.00000 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00003 -0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00005 0.00006 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00022 -0.00002 -0.00020 0.00023 0.00009 0.00004 -0.00009 -0.00002 0.00010 -0.00013 -0.00005 -0.00008 0.00001 0.00018 0.00000 -0.00007 -0.00158 -0.00159 0.00039 0.00035 0.00052 0.00083 0.00120 -0.00135 -0.00149 -0.00137 -0.00019 -0.00048 -0.00152 0.00020 -0.00006 0.00020 0.00008 0.00099 0.00012 0.00013 -0.00012 -0.00011 -0.00099 -0.00125 -0.00073 -0.00099 -0.00002 -0.00025 -0.00028 -0.00051 0.00060 0.00022 0.00059 0.00022 -0.00054 -0.00050 -0.00018 -0.00014 -0.00030 -0.00054 -0.00003 -0.00027 0.00012 -0.00015 0.00041 0.00014 0.00005 0.00017 -0.00023 -0.00011 0.00006 0.00011 0.00028 0.00033 -0.00063 -0.00040 -0.00233 -0.00210 -0.00016 -0.00110 0.00155 0.00061 -0.00024 -0.00025 0.00002 0.00001 0.00005 -0.00001 0.00000 -0.00005 0.00016 0.00019 0.00004 0.00007 -0.00009 -0.00007 -0.00009 -0.00007 0.00001 -0.00001 -0.00003 -0.00005 2.66947 2.80354 2.67266 2.80201 2.61531 2.57158 2.63450 2.53453 2.70437 2.77114 2.69708 2.69055 2.66383 2.59197 2.07186 2.74399 2.70483 2.65733 2.06896 2.76940 2.74192 2.69611 2.07531 2.67467 2.06825 2.06930 2.64077 2.06810 2.07388 2.64294 2.06842 2.70894 2.07037 2.06996 2.09020 2.07951 2.08741 2.08708 2.09100 2.07977 2.00331 2.00591 2.04587 2.03175 2.07218 2.05720 2.15374 2.07276 2.10412 2.10564 2.12329 2.06240 2.09650 2.21042 2.02810 2.04467 2.12179 2.08319 2.07820 2.11631 2.08382 2.08304 2.09710 2.10307 2.08302 2.10486 2.08665 2.09167 2.15333 2.11577 2.01408 2.08992 2.06683 2.12637 2.09977 2.09504 2.08827 2.09416 2.05823 2.13080 2.15901 2.03713 2.08704 2.09196 2.05945 2.13178 2.10771 2.09276 2.08271 2.10267 2.09545 2.08507 1.91825 1.83869 1.93258 1.91908 1.92224 1.93149 1.93730 1.91967 1.83802 1.91819 1.93116 1.91817 1.99806 -1.18228 -1.11963 3.09687 1.00803 -1.13446 2.05507 1.01796 -1.10869 3.10853 0.00177 -3.14076 -3.14036 -0.00086 0.00022 -3.14093 0.00070 -3.14079 -0.02324 -3.12605 3.12935 0.02654 -3.09659 0.04667 0.03336 -3.10657 0.01162 -3.13664 -3.11842 0.01650 0.04081 3.13355 -3.14027 -0.04753 3.12423 -0.02866 0.02981 -3.12308 3.13823 -0.00222 -0.00505 3.13768 -0.00150 3.13965 3.14102 -0.00102 -3.13979 0.00274 0.00089 -3.13976 -0.02920 3.12797 3.11907 -0.00695 -0.01632 3.12420 3.12735 -0.01532 -0.00040 3.14109 3.13912 -0.00258 3.14153 -0.00033 0.00039 -3.14148 0.00817 3.13425 -3.12172 0.00435 -0.00014 -3.14128 3.14047 -0.00067 0.00038 3.14147 -3.14093 0.00016 -0.00051 3.14158 3.14063 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000031 0.009947 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.543594e-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 R40 1 1 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 6 21 7 22 9 11 12 17 6 8 10 7 14 13 23 12 16 15 24 13 17 18 25 15 26 27 19 28 29 20 30 20 31 32 33 34 35 36 37 38 1.4124 1.4836 1.4144 1.4828 1.3839 1.3607 1.394 1.3411 1.4312 1.4665 1.4272 1.4238 1.4097 1.3716 1.0964 1.452 1.4314 1.4063 1.0949 1.4656 1.451 1.4268 1.0982 1.4154 1.0945 1.095 1.3974 1.0944 1.0975 1.3985 1.0946 1.4336 1.0956 1.0954 1.1061 1.1004 1.1046 1.1045 1.1065 1.1006 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 6 7 9 12 6 6 8 1 1 5 2 2 6 5 5 13 3 3 12 5 5 15 3 3 13 4 4 9 8 8 11 7 7 15 10 10 14 9 9 19 4 4 11 12 12 20 16 16 20 18 18 19 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 11 17 8 10 10 5 7 7 6 14 14 13 23 23 12 16 16 15 24 24 13 17 17 9 18 18 11 25 25 15 26 26 14 27 27 19 28 28 11 29 29 20 30 30 20 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.8179 114.9224 117.2277 116.4205 118.7161 117.87 123.4106 118.753 120.5709 120.6383 121.6461 118.1707 120.127 126.6634 116.1733 117.1632 121.5659 119.3572 119.0769 121.2596 119.3967 119.3427 120.1599 120.4946 119.3452 120.5977 119.5573 119.8449 123.375 121.2453 115.3797 119.742 118.4243 121.8304 120.3045 120.0382 119.6514 119.9822 117.9227 122.0951 123.6935 116.7266 119.58 119.8571 117.993 122.1498 120.7632 119.9186 119.3182 120.4756 120.0718 119.4526 109.903 105.3468 110.7335 109.9565 110.1301 110.6735 111.002 109.994 105.3106 109.8938 110.6471 109.9072 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 6 6 6 22 22 7 7 7 11 11 9 9 17 17 12 12 8 8 10 10 6 6 10 10 6 6 8 8 1 1 5 5 2 2 6 6 5 5 23 23 3 3 16 16 3 3 12 12 5 5 24 24 3 3 17 17 3 3 13 13 4 4 9 9 7 7 26 26 9 9 28 28 12 12 30 30 16 16 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 6 6 21 21 21 7 7 22 22 22 9 9 11 11 12 12 17 17 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 14 14 14 14 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 5 7 33 34 35 6 14 36 37 38 12 16 13 17 9 18 11 29 1 7 1 7 13 23 13 23 15 24 15 24 2 14 2 14 15 26 15 26 11 25 11 25 4 18 4 18 19 28 19 28 14 27 14 27 8 25 8 25 4 29 4 29 20 30 20 30 10 27 10 27 20 31 20 31 19 32 19 32 18 32 18 114.5711 -67.6489 -64.1726 177.4176 57.7256 -65.0472 117.6778 58.4023 -63.438 178.1844 0.1118 -179.9248 -179.8422 -0.0611 0.0157 -179.9736 0.0353 -180.0109 -1.3384 -179.1168 179.3055 1.5271 -177.3653 2.7457 1.9527 -177.9363 0.6674 -179.702 -178.6561 0.9745 2.3042 179.5267 -179.958 -2.7354 179.0362 -1.6134 1.7183 -178.9313 179.8246 -0.0965 -0.2874 179.7915 -0.0924 179.8969 179.9441 -0.0666 -179.9 0.1473 0.0643 -179.8884 -1.6761 179.2133 178.6931 -0.4175 -0.8988 179.0266 179.3176 -0.757 -0.0135 180.0341 179.7694 -0.183 180.0106 -0.0049 0.0212 -179.9943 0.4658 179.5799 -178.8618 0.2523 -0.0171 -179.9931 179.9335 -0.0424 0.0268 179.9971 -179.957 0.0133 -0.0295 180.0 179.9466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:22,21,20,19,15,10,18,16,14,8,13,17,5,11,12,9,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s6;s5;s3;s5;s3;s4s9;s8s11;s7;s10s14;s9;s4s11;s12;s16;s18s19;s1;s2;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911055 0.000000 4.933910 7.602071 0.000000 7.286661 9.763269 2.850910 0.000000 2.392313 3.738407 4.356741 6.217161 0.000000 1.389280 2.460276 5.204586 7.322748 1.412066 0.000000 2.452412 1.388726 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2.517502 7.753893 6.811306 4.160769 0.000000 8.580479 11.309702 3.764638 2.437507 8.000800 8.911992 10.306376 6.547626 2.491191 8.729965 4.192759 1.426804 5.657101 10.854450 10.133434 2.857714 3.636656 0.000000 7.826558 10.701903 3.704859 4.229992 7.977686 8.529342 9.950777 6.542381 2.449655 9.029614 4.792705 2.835974 6.124283 10.785665 10.366505 1.397404 4.977956 2.458672 0.000000 8.796375 11.627943 4.229866 3.712601 8.597102 9.333400 10.753851 7.131409 2.846026 9.491155 5.010390 2.445105 6.453145 11.453160 10.874683 2.461200 4.770112 1.398549 1.433647 0.000000 1.483595 3.115454 5.504734 8.179866 3.494374 2.440301 3.110331 3.805322 6.658871 4.688099 5.843741 7.926018 5.092359 4.404503 5.050877 6.841211 7.252357 9.115411 8.170859 9.219324 0.000000 3.080184 1.482792 7.761686 10.266367 4.433622 3.108873 2.442654 5.428660 9.023569 5.063596 7.828339 10.210511 6.749339 3.495765 4.697980 9.331813 9.173144 11.483900 10.689253 11.694995 3.530367 0.000000 2.381091 5.007409 2.538582 5.091526 2.184307 2.652219 4.073324 1.096366 3.876415 3.495168 2.689815 4.988226 2.110964 4.888449 4.653510 4.516602 4.128311 6.303127 5.909850 6.682068 3.285402 5.280844 0.000000 4.624958 5.332755 5.215621 6.159147 2.183948 3.443880 3.919043 2.785361 6.482895 1.094851 4.195307 6.896203 2.783746 3.434471 2.164538 7.641140 4.818075 8.313056 8.905773 9.205076 5.582321 6.126112 3.861579 0.000000 4.905670 6.599152 3.401029 4.002238 2.826893 4.233879 5.250168 2.156359 4.518534 2.815673 2.175713 4.769443 1.098224 5.229136 4.179585 5.802004 2.661442 6.175458 6.968125 7.129724 5.833416 7.204555 3.102721 2.160441 0.000000 4.617930 2.614053 8.315059 10.122209 3.955502 3.436649 2.157283 5.420932 9.698965 3.449392 7.792119 10.535753 6.366572 1.094479 2.198931 10.471408 8.819992 11.948266 11.861951 12.544641 5.128918 3.675261 5.956413 4.351211 6.260071 0.000000 5.334122 4.597092 7.488032 8.648342 3.458762 3.921731 3.433677 4.716996 8.819329 2.172180 6.606625 9.347375 5.150870 2.176244 1.095037 9.866421 7.307214 10.770676 11.190157 11.603172 6.112493 5.584233 5.623032 2.490943 4.646831 2.534476 0.000000 5.773067 8.657421 2.633247 4.638194 6.308566 6.627326 8.026660 4.980682 2.171117 7.528655 3.986577 3.466930 4.974274 8.993723 8.770092 1.094397 4.796552 3.951867 2.185309 3.466619 6.081798 8.595919 4.135476 7.628389 5.996796 10.038975 9.695316 0.000000 6.896362 8.922493 3.423996 2.080136 5.143395 6.486971 7.611481 4.100651 3.827542 5.212077 2.209559 3.315694 2.730213 7.636903 6.546322 5.258199 1.097457 4.513611 6.049199 5.742045 7.731864 9.433272 4.675733 4.430824 2.408560 8.660811 6.889075 5.874791 0.000000 9.483327 12.146692 4.638452 2.639720 8.704452 9.711286 11.079683 7.281306 3.470891 9.304437 4.826706 2.167921 6.258297 11.528895 10.709172 3.951978 3.971117 1.094565 3.465463 2.187054 10.051579 12.367330 7.156035 8.779227 6.620053 12.616958 11.264592 5.045921 4.651770 0.000000 8.297150 11.180881 4.590622 5.325397 8.717624 9.133795 10.540884 7.321301 3.444545 9.849106 5.770397 3.931428 7.038949 11.467654 11.150111 2.163406 6.051544 3.442025 1.095605 2.189502 8.539750 11.084439 6.582232 9.804079 7.936233 12.526235 12.019808 2.525441 7.130092 4.364276 0.000000 9.850784 12.695465 5.324993 4.600091 9.692449 10.418280 11.839936 8.226795 3.941257 10.580189 6.084442 3.440857 7.534570 12.548192 11.966107 3.444174 5.750176 2.165895 2.190791 1.095391 10.238065 12.737361 7.767146 10.275338 8.182467 13.639465 12.685436 4.364560 6.669829 2.529979 2.508727 0.000000 2.131158 3.808265 5.155497 7.689585 3.450525 2.753285 3.543973 3.600633 6.282900 4.583173 5.436831 7.477425 4.739094 4.641104 5.070358 6.540952 6.779659 8.663052 7.848874 8.821464 1.106111 4.484181 3.166560 5.359812 5.451138 5.424048 6.082349 5.875039 7.243654 9.563236 8.271623 9.837469 0.000000 2.067889 3.889242 5.587390 8.392594 4.331626 3.330703 4.055026 4.388151 6.600532 5.623282 6.164193 7.958661 5.630597 5.406404 6.064106 6.552297 7.596032 9.043849 7.820489 8.982092 1.100429 3.955939 3.633783 6.476172 6.491477 6.110205 7.141399 5.673447 8.200816 10.038839 8.059461 9.954749 1.807014 0.000000 2.140457 2.442335 6.553209 9.168301 3.972714 2.717512 2.844138 4.597802 7.738840 4.954717 6.793787 8.980683 5.908002 4.109020 5.008462 7.945663 8.179887 10.192758 9.274685 10.319820 1.104610 3.022802 4.236202 5.943638 6.532754 4.631551 6.017642 7.181076 8.575846 11.113146 9.632262 11.340144 1.812356 1.813667 0.000000 2.399171 2.142996 6.958598 9.568045 4.153532 2.851642 2.728786 4.891889 8.163486 5.048371 7.166820 9.403724 6.229081 3.985000 4.990280 8.379184 8.552656 10.629438 9.715569 10.765014 2.987460 1.104471 4.564224 6.063716 6.821553 4.412404 5.975782 7.605806 8.919170 11.547458 10.069727 11.789572 4.024612 3.213991 2.787770 0.000000 3.740383 2.131926 8.113955 10.475476 4.645727 3.517216 2.751576 5.705105 9.387393 5.071559 8.073167 10.504079 6.943269 3.471473 4.599213 9.776408 9.351077 11.796066 11.130635 12.074393 4.464457 1.106533 5.682854 6.080325 7.297113 3.543660 5.373512 9.100577 9.534609 12.637668 11.570253 13.121466 5.374128 4.915946 4.050350 1.809973 0.000000 3.882212 2.066822 8.655702 11.238767 5.443707 4.067010 3.332833 6.414936 9.883937 6.073211 8.801094 11.120173 7.757841 4.320578 5.619189 10.093262 10.171421 12.362965 11.429258 12.499475 3.992198 1.100573 6.192289 7.151401 8.240432 4.307722 6.457678 9.290745 10.462977 13.276898 11.751615 13.523821 4.974266 4.273185 3.288305 1.813381 1.806933 0.000000 0.6824590 0.1107567 0.0970848 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= 241 241 241 241 241 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 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= 13530 NPrTT= 69888 LenC2= 11018 LenP2D= 34805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.96D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.895944480462 -953.988324289500 -0.092379809038 -954.106247840268 -0.117923550768 -954.134863957083 -0.028616116815 -954.153252043983 -0.018388086900 -954.155379137544 -0.002127093561 -954.155562064979 -0.000182927435 -954.155582032633 -0.000019967654 -954.155586444620 -0.000004411987 -954.155752754501 -0.000166309881 -954.155752741340 0.000000013161 -954.155752958501 -0.000000217161 -954.155753018367 -0.000000059866 -954.155753033333 -0.000000014967 -954.155753034265 -0.000000000932 -954.155753034335 -0.000000000070 -954.155753034339 -0.000000000004 -954.155753034 17 9.503764465368e+02 -5.409332578581e+03 1.911566940709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.01110563e-01 5.56836591e-01 7.55323509e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 6 6 6 6 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 -0.002290479 0.001642114 -0.009082721 0.004477471 0.004331290 0.007771036 -0.006891505 0.018406838 0.006819015 -0.016485567 -0.002464711 -0.003959388 -0.008253829 0.000442549 -0.001664068 0.000726328 -0.007967790 -0.002658241 0.001776817 -0.005969159 0.007653410 0.021134196 0.018347157 0.006150638 0.011692688 0.005516784 0.003457790 -0.002633600 -0.010236705 0.000865661 0.003752009 -0.018612638 -0.006551879 -0.007793012 -0.006646159 -0.004460288 -0.023063880 -0.009637167 -0.001846745 0.003033188 -0.000841394 0.001259414 0.000443306 -0.012989870 0.001689894 0.019015163 -0.004788490 0.000954532 0.013922935 0.003142014 0.005191445 0.008569399 -0.018172718 -0.006824303 -0.017068640 0.006823732 0.000380332 -0.009794482 0.015238703 0.005430382 -0.002810799 0.009648083 -0.005853248 0.006565617 0.008941091 0.002406384 -0.004293469 -0.005821872 -0.003368354 -0.001885208 -0.002415434 0.001538193 0.002651499 -0.002888036 -0.003087145 0.003309889 0.001181106 0.000186866 0.000979590 -0.003547447 0.000764613 0.002135820 0.000829027 0.000731836 -0.000088373 -0.000447721 -0.000274610 -0.000488645 -0.001982293 -0.001025777 -0.000489120 0.003388772 0.001488989 -0.003832875 0.000058549 -0.000617820 -0.002331526 0.001451712 0.008234135 0.000721536 0.007830994 0.005383634 0.004472591 0.002523616 0.003428124 -0.003056534 0.002827299 -0.004424648 0.002156090 -0.002415455 -0.008325931 0.002015412 0.005273626 -0.007761160 0.023063880 0.007383194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.166874807163 -954.167081897163 -0.000207090000 -954.167081639294 0.000000257869 -954.167083040265 -0.000001400971 -954.167100912121 -0.000017871856 -954.167101141864 -0.000000229743 -954.167101134192 0.000000007672 -954.167101299104 -0.000000164912 -954.167101312118 -0.000000013014 -954.167101312617 -0.000000000499 -954.167101312742 -0.000000000125 -954.167101312763 -0.000000000021 -954.167101313 12 9.495034464449e+02 -5.381531919131e+03 1.898253190806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85943 0.93851 0.91899 1.31255 1.01371 1.10288 0.45748 0.22436 0.34440 1.13233 0.85942 0.94034 0.91691 1.21500 1.09656 1.11386 0.40301 0.27548 0.35242 1.15977 0.83023 0.88669 0.78074 1.02926 1.05734 0.82733 0.08546 0.11148 0.27656 1.15982 0.83020 0.89267 0.77674 1.05131 1.05001 0.79986 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1.17440 0.81406 0.76825 0.51846 0.87839 0.95887 0.74981 0.17722 0.19767 0.22343 1.17440 0.81402 0.75662 0.55135 0.92001 0.94236 0.74744 0.11729 0.06276 0.22806 1.17443 0.81414 0.75787 0.53045 0.91719 0.93808 0.74360 -0.02891 0.12332 0.24492 1.17442 0.81415 0.75674 0.53526 0.93930 0.91354 0.74743 0.12973 -0.03321 0.24635 1.17438 0.81430 0.74705 0.69795 0.97819 0.87900 0.76733 0.19608 0.16600 0.10672 1.17438 0.81432 0.74683 0.69649 0.98432 0.86396 0.77724 0.20042 0.15879 0.11091 0.50657 0.18940 0.51758 0.25182 0.51714 0.26161 0.51090 0.23501 0.51539 0.25500 0.51192 0.22678 0.51569 0.24389 0.51134 0.22929 0.51517 0.25203 0.51507 0.25111 0.51239 0.25922 0.51388 0.25398 0.50942 0.23489 0.50929 0.23462 0.51269 0.26440 0.51398 0.25608 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 C C C C H H H H H H H H H H H H H H H H -0.304645 -0.305329 -0.044867 -0.005373 0.390707 0.047484 0.199517 -0.284757 0.061238 -0.407106 0.241099 0.060539 -0.341961 -0.356443 -0.230681 -0.343511 -0.460569 -0.314310 -0.215094 -0.223712 -0.527005 -0.527651 0.304025 0.230602 0.221249 0.254082 0.229603 0.261297 0.240429 0.259376 0.232803 0.233818 0.228380 0.232133 0.255692 0.256091 0.222909 0.229936 0.00000 5.53552423e-01 5.24736907e-01 1.37417608e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4070 1.3337 0.0349 1.9390 -114.5964 -111.6923 -131.1843 -7.6811 -4.0128 0.5711 4.5612 7.4654 -12.0266 -7.6811 -4.0128 0.5711 -91.8762 13.6056 1.0179 24.2561 67.2752 -40.5791 5.4244 8.6306 3.6876 -4.6788 -10951.0619 -1789.2546 -281.6338 -283.9205 -255.4048 -49.1279 2.4252 -38.8424 2.1276 -2088.6335 -2119.5706 -398.3531 -73.8615 -6.1947 72.8617 0 -954.1671013 6.17E-9 5.813E-5 3.3911736,5.550316,-8.9414896,-5.7107,-2.9834451,0.4245991 C01 [X(C18H16N2O2)] 0.5535524 0.5247369 0.0137418 @ -0.000031720 0.000191447 -0.000095621 0.000001982 -0.000071127 -0.000022565 -0.000007203 0.000133271 -0.000038921 -0.000055464 -0.000065424 0.000015369 -0.000053589 0.000088150 0.000053451 0.000024987 -0.000264333 0.000065426 0.000006505 0.000052914 -0.000029279 0.000141620 -0.000015891 -0.000038765 0.000021193 0.000055099 -0.000034146 0.000079103 -0.000050236 -0.000008947 0.000021368 -0.000205924 0.000149012 -0.000087412 0.000049624 -0.000034717 -0.000082553 -0.000015398 -0.000058765 -0.000025866 0.000000196 0.000004569 -0.000066881 0.000055131 0.000007865 -0.000008096 -0.000043391 0.000024028 0.000104005 0.000082259 0.000008442 0.000059245 -0.000002342 0.000004693 -0.000082584 -0.000074496 0.000006098 0.000068136 0.000107902 0.000003379 0.000003104 -0.000081537 0.000067443 -0.000043656 0.000004974 -0.000029361 -0.000039157 0.000009126 0.000015703 -0.000002662 0.000011100 0.000007312 0.000031019 0.000030268 -0.000003594 -0.000019082 -0.000003054 -0.000008991 -0.000007265 0.000008167 -0.000008094 -0.000020824 0.000014535 0.000000811 -0.000012434 0.000001838 -0.000032694 -0.000012246 0.000028454 -0.000000523 0.000039549 0.000000164 -0.000002957 0.000011129 -0.000029347 -0.000000143 0.000015407 0.000014526 -0.000036788 0.000010133 -0.000006621 0.000004040 -0.000015887 0.000005899 -0.000021027 0.000031781 -0.000016746 0.000023787 0.000011201 0.000008949 0.000047137 -0.000006884 -0.000008125 -0.000002668 276.2047999999998 AuxInfo=1/0/N:22,21,20,19,15,10,18,16,14,8,13,17,5,11,12,9,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s6;s5;s3;s5;s3;s4s9;s8s11;s7;s10s14;s9;s4s11;s12;s16;s18s19;s1;s2;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000295536 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,21,20,19,15,10,18,16,14,8,13,17,5,11,12,9,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s6;s5;s3;s5;s3;s4s9;s8s11;s7;s10s14;s9;s4s11;s12;s16;s18s19;s1;s2;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30049.inp" -scrdir="/scratch/" chk=000295536-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 000295536 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 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000261 0.000058 0.015018 0.004026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.6081902402 252 592 252 77 77 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 0 276.2047999999998 AuxInfo=1/0/N:22,21,20,19,15,10,18,16,14,8,13,17,5,11,12,9,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s6;s5;s3;s5;s3;s4s9;s8s11;s7;s10s14;s9;s4s11;s12;s16;s18s19;s1;s2;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.884644 0.000000 4.845053 7.545185 0.000000 7.470849 9.918978 2.886098 0.000000 2.447032 3.783326 4.368193 6.293027 0.000000 1.412421 2.478028 5.160669 7.443210 1.431181 0.000000 2.463257 1.414358 6.567782 8.742742 2.480379 1.423773 0.000000 2.815797 4.971061 2.903944 4.952732 1.466544 2.493178 3.807003 0.000000 6.101652 8.869291 1.383928 2.472286 5.751319 6.519984 7.934162 4.286067 0.000000 3.737048 4.238214 5.333750 6.743849 1.427212 2.448449 2.824365 2.548081 6.681422 0.000000 5.050115 7.457823 1.360694 2.462392 3.883953 4.983628 6.301356 2.498131 2.343051 4.538118 0.000000 7.319351 9.982195 2.475347 1.394035 6.595684 7.555354 8.934673 5.152066 1.451991 7.303275 2.766705 0.000000 4.180162 6.258275 2.450145 3.770332 2.536542 3.792690 5.009931 1.371557 3.700375 3.072991 1.465570 4.230487 0.000000 3.748530 2.422836 7.223342 9.047494 2.861295 2.455419 1.409677 4.327108 8.607238 2.447379 6.702806 9.442859 5.284716 0.000000 4.239096 3.722235 6.689492 8.140912 2.469305 2.826713 2.443408 3.830695 8.051664 1.406261 5.940827 8.706966 4.476567 1.415406 0.000000 6.445938 9.315201 2.430328 3.764393 6.604586 7.132039 8.553384 5.184388 1.431400 7.697894 3.657024 2.485417 4.880370 9.398074 9.014708 0.000000 6.467109 8.755537 2.441498 1.341146 5.053770 6.279654 7.526606 3.794855 2.730296 5.419320 1.451049 2.325035 2.517503 7.753893 6.811306 4.160769 0.000000 8.580479 11.309702 3.764638 2.437506 8.000800 8.911992 10.306376 6.547626 2.491191 8.729965 4.192760 1.426803 5.657101 10.854450 10.133433 2.857715 3.636655 0.000000 7.826558 10.701902 3.704858 4.229992 7.977685 8.529341 9.950776 6.542380 2.449654 9.029614 4.792705 2.835973 6.124282 10.785665 10.366504 1.397404 4.977956 2.458672 0.000000 8.796375 11.627943 4.229865 3.712601 8.597101 9.333400 10.753851 7.131409 2.846025 9.491155 5.010390 2.445105 6.453145 11.453160 10.874682 2.461200 4.770111 1.398549 1.433647 0.000000 1.483595 3.115454 5.504734 8.179866 3.494374 2.440300 3.110330 3.805322 6.658871 4.688099 5.843740 7.926017 5.092359 4.404502 5.050877 6.841210 7.252357 9.115411 8.170858 9.219324 0.000000 3.080184 1.482792 7.761687 10.266367 4.433622 3.108873 2.442655 5.428660 9.023569 5.063595 7.828339 10.210511 6.749339 3.495765 4.697980 9.331813 9.173145 11.483901 10.689252 11.694995 3.530367 0.000000 2.381091 5.007409 2.538583 5.091526 2.184306 2.652219 4.073323 1.096366 3.876415 3.495168 2.689814 4.988226 2.110964 4.888449 4.653510 4.516602 4.128311 6.303127 5.909849 6.682068 3.285402 5.280844 0.000000 4.624958 5.332755 5.215621 6.159148 2.183948 3.443881 3.919042 2.785361 6.482895 1.094851 4.195306 6.896203 2.783746 3.434471 2.164538 7.641140 4.818075 8.313056 8.905772 9.205076 5.582321 6.126112 3.861579 0.000000 4.905670 6.599152 3.401029 4.002238 2.826893 4.233880 5.250168 2.156359 4.518534 2.815673 2.175712 4.769443 1.098224 5.229137 4.179584 5.802004 2.661442 6.175457 6.968125 7.129723 5.833416 7.204555 3.102720 2.160441 0.000000 4.617929 2.614053 8.315059 10.122209 3.955502 3.436649 2.157283 5.420931 9.698965 3.449391 7.792118 10.535752 6.366571 1.094479 2.198932 10.471408 8.819992 11.948265 11.861950 12.544640 5.128918 3.675261 5.956413 4.351211 6.260070 0.000000 5.334122 4.597092 7.488032 8.648343 3.458762 3.921732 3.433678 4.716996 8.819329 2.172180 6.606625 9.347376 5.150870 2.176245 1.095037 9.866421 7.307214 10.770676 11.190156 11.603172 6.112493 5.584233 5.623032 2.490943 4.646831 2.534476 0.000000 5.773067 8.657421 2.633247 4.638194 6.308565 6.627326 8.026659 4.980681 2.171117 7.528654 3.986577 3.466930 4.974274 8.993723 8.770091 1.094397 4.796553 3.951867 2.185309 3.466619 6.081798 8.595919 4.135476 7.628389 5.996795 10.038974 9.695316 0.000000 6.896362 8.922493 3.423996 2.080136 5.143395 6.486972 7.611480 4.100652 3.827543 5.212077 2.209560 3.315694 2.730213 7.636903 6.546321 5.258200 1.097458 4.513611 6.049199 5.742045 7.731864 9.433272 4.675733 4.430824 2.408560 8.660810 6.889075 5.874792 0.000000 9.483327 12.146692 4.638452 2.639720 8.704452 9.711286 11.079683 7.281306 3.470891 9.304438 4.826706 2.167921 6.258297 11.528896 10.709171 3.951978 3.971116 1.094566 3.465463 2.187054 10.051579 12.367330 7.156036 8.779227 6.620053 12.616958 11.264592 5.045922 4.651770 0.000000 8.297150 11.180880 4.590622 5.325396 8.717623 9.133794 10.540883 7.321300 3.444545 9.849105 5.770397 3.931428 7.038949 11.467653 11.150111 2.163406 6.051543 3.442025 1.095606 2.189502 8.539749 11.084439 6.582232 9.804079 7.936232 12.526235 12.019807 2.525441 7.130092 4.364277 0.000000 9.850785 12.695465 5.324994 4.600091 9.692449 10.418281 11.839936 8.226795 3.941257 10.580190 6.084443 3.440857 7.534571 12.548193 11.966107 3.444174 5.750177 2.165896 2.190792 1.095391 10.238065 12.737362 7.767147 10.275339 8.182467 13.639465 12.685437 4.364561 6.669830 2.529980 2.508727 0.000000 2.131158 3.808265 5.155496 7.689585 3.450524 2.753285 3.543973 3.600633 6.282900 4.583173 5.436830 7.477425 4.739093 4.641104 5.070358 6.540952 6.779659 8.663052 7.848874 8.821464 1.106111 4.484182 3.166559 5.359812 5.451138 5.424048 6.082350 5.875039 7.243654 9.563235 8.271623 9.837469 0.000000 2.067889 3.889242 5.587390 8.392594 4.331625 3.330702 4.055026 4.388150 6.600532 5.623281 6.164193 7.958661 5.630596 5.406403 6.064106 6.552297 7.596032 9.043849 7.820489 8.982092 1.100429 3.955940 3.633783 6.476171 6.491477 6.110204 7.141399 5.673447 8.200816 10.038839 8.059460 9.954750 1.807014 0.000000 2.140457 2.442335 6.553210 9.168302 3.972714 2.717512 2.844138 4.597803 7.738841 4.954717 6.793787 8.980684 5.908003 4.109020 5.008463 7.945663 8.179888 10.192759 9.274685 10.319821 1.104611 3.022802 4.236202 5.943639 6.532754 4.631550 6.017643 7.181077 8.575846 11.113147 9.632261 11.340145 1.812357 1.813667 0.000000 2.399172 2.142996 6.958598 9.568046 4.153533 2.851642 2.728786 4.891889 8.163487 5.048371 7.166820 9.403724 6.229082 3.985000 4.990280 8.379184 8.552656 10.629438 9.715569 10.765014 2.987460 1.104471 4.564224 6.063716 6.821553 4.412404 5.975782 7.605806 8.919171 11.547459 10.069727 11.789573 4.024612 3.213991 2.787770 0.000000 3.740383 2.131926 8.113955 10.475476 4.645727 3.517216 2.751576 5.705105 9.387393 5.071558 8.073167 10.504079 6.943269 3.471473 4.599213 9.776408 9.351078 11.796066 11.130635 12.074393 4.464457 1.106533 5.682854 6.080325 7.297112 3.543660 5.373512 9.100577 9.534609 12.637668 11.570253 13.121466 5.374128 4.915946 4.050350 1.809973 0.000000 3.882212 2.066822 8.655702 11.238767 5.443707 4.067010 3.332834 6.414936 9.883937 6.073211 8.801094 11.120173 7.757841 4.320578 5.619189 10.093262 10.171422 12.362965 11.429258 12.499474 3.992198 1.100573 6.192288 7.151401 8.240432 4.307722 6.457678 9.290745 10.462977 13.276899 11.751615 13.523821 4.974266 4.273185 3.288305 1.813381 1.806934 0.000000 C18H16N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:22,21,20,19,15,10,18,16,14,8,13,17,5,11,12,9,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s6;s5;s3;s5;s3;s4s9;s8s11;s7;s10s14;s9;s4s11;s12;s16;s18s19;s1;s2;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6824590 0.1107567 0.0970848 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= 13530 NPrTT= 69888 LenC2= 11018 LenP2D= 34805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.96D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.925483450624 -954.010990047239 -0.085506596615 -954.117398353439 -0.106408306200 -954.140430203478 -0.023031850039 -954.164245376587 -0.023815173109 -954.166784748690 -0.002539372103 -954.167050451422 -0.000265702732 -954.167079435056 -0.000028983634 -954.167086473146 -0.000007038090 -954.167105588728 -0.000019115581 -954.167105624493 -0.000000035766 -954.167105891600 -0.000000267107 -954.167105993636 -0.000000102036 -954.167106018678 -0.000000025042 -954.167106019553 -0.000000000875 -954.167106019787 -0.000000000234 -954.167106019787 0.000000000000 -954.167106019777 0.000000000010 -954.167106020 18 9.495034135451e+02 -5.381531867690e+03 1.898253157885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227796. 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= 31878 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= 1.35D-14 1.00D-09 XBig12= 1.79D+03 3.22D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.24D+02 2.49D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.08D+00 9.74D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 5.84D-04 1.93D-03. 89 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 9.69D-08 2.57D-05. 13 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.88D-11 3.17D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.62D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 473.166 -34.628 244.980 0.085 1.927 96.944 893.662 -75.281 535.840 -7.618 7.685 149.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3167.200S 2018-04-18T10:09:44.000+02:00 -18.78693 -18.78484 -14.01518 -14.00817 -9.96769 -9.96627 -9.95635 -9.95088 -9.94872 -9.94645 -9.94438 -9.94274 -9.92720 -9.91984 -9.91901 -9.91502 -9.91451 -9.91436 -9.91368 -9.91364 -9.91233 -9.91172 -0.96979 -0.94839 -0.90065 -0.83541 -0.78615 -0.77947 -0.73350 -0.70303 -0.68728 -0.68667 -0.66632 -0.63686 -0.61872 -0.61437 -0.59115 -0.56269 -0.55001 -0.53987 -0.51123 -0.49241 -0.47969 -0.46964 -0.45739 -0.44621 -0.43599 -0.42457 -0.41711 -0.41534 -0.40424 -0.40023 -0.39274 -0.38990 -0.38782 -0.38376 -0.38328 -0.37399 -0.35583 -0.34232 -0.33603 -0.32708 -0.32456 -0.32319 -0.31713 -0.30767 -0.30371 -0.29235 -0.27244 -0.25486 -0.24557 -0.24489 -0.22549 -0.22002 -0.20792 -0.19574 -0.19422 -0.11169 -0.07894 -0.04445 -0.04072 -0.03035 0.00464 0.02803 0.04898 0.05274 0.08635 0.09437 0.09935 0.10349 0.11636 0.12246 0.12340 0.12623 0.12978 0.13598 0.13784 0.14132 0.14816 0.15187 0.15620 0.16285 0.16507 0.16959 0.17596 0.18630 0.19225 0.20046 0.20594 0.21352 0.22226 0.22584 0.23249 0.23437 0.24034 0.24685 0.25297 0.25607 0.25896 0.27083 0.27838 0.28151 0.28518 0.29202 0.29649 0.30097 0.30452 0.31188 0.31725 0.32140 0.32354 0.33081 0.33410 0.33607 0.34442 0.34831 0.35016 0.35668 0.36221 0.36374 0.37316 0.37940 0.38388 0.39566 0.39785 0.40054 0.40215 0.40595 0.40875 0.41256 0.41452 0.42848 0.43236 0.44324 0.44570 0.45349 0.46193 0.47205 0.47289 0.49261 0.49789 0.51129 0.52608 0.52775 0.53905 0.55234 0.55961 0.57509 0.59978 0.60173 0.60569 0.61229 0.61353 0.62145 0.62757 0.64647 0.65915 0.67199 0.68327 0.70621 0.71190 0.71494 0.73010 0.75879 0.76247 0.81851 0.82839 0.83039 0.84816 0.87532 0.88732 0.89114 0.90373 0.91638 0.93686 0.94185 0.94883 0.95555 0.96098 0.97182 0.97360 0.98726 1.01093 1.02957 1.03375 1.07468 1.08103 1.10012 1.11076 1.11999 1.13103 1.13871 1.14128 1.15818 1.17259 1.18346 1.18698 1.19605 1.20795 1.24763 1.28057 1.28896 1.36445 1.42588 1.45597 1.47148 1.48021 1.53090 1.72000 1.75228 22.26426 22.33526 22.44177 22.51176 22.52893 22.53743 22.53923 22.56142 22.56458 22.59826 22.63935 22.64423 22.66125 22.66919 22.71966 22.75835 22.76464 22.79065 31.53926 31.55914 41.54549 41.56298 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 C C C C H H H H H H H H H H H H H H H H -0.304645 -0.305325 -0.044866 -0.005372 0.390690 0.047499 0.199500 -0.284753 0.061245 -0.407098 0.241088 0.060540 -0.341955 -0.356431 -0.230678 -0.343517 -0.460563 -0.314311 -0.215094 -0.223712 -0.527012 -0.527648 0.304020 0.230602 0.221246 0.254078 0.229603 0.261299 0.240427 0.259377 0.232804 0.233818 0.228383 0.232134 0.255693 0.256090 0.222909 0.229935 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 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.304645 -0.305325 -0.044866 -0.005372 0.390690 0.047499 0.199500 0.019267 0.061245 -0.176496 0.241088 0.060540 -0.120708 -0.102353 -0.001075 -0.082218 -0.220136 -0.054933 0.017709 0.010106 0.189198 0.181287 0.00000 -5.55349363e-01 -5.22954658e-01 8.88900038e-03 4.73165819e+02 -3.46275748e+01 2.44979686e+02 8.53627005e-02 1.92678181e+00 9.69442194e+01 -2.6837 0.0009 0.0010 0.0010 4.6779 10.8106 22.4266 34.5256 39.2173 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 22.2004 34.4727 39.1530 63.4100 82.0324 105.4737 128.0147 146.3612 159.3472 161.2559 164.3241 174.3990 178.1070 221.8412 248.4750 266.2827 316.5297 346.4939 351.5525 390.9286 417.8193 436.8853 483.2673 485.4168 490.0848 523.1576 532.5485 543.0474 555.6009 582.8619 603.5100 608.6423 674.7316 685.3658 738.5792 750.0199 773.5234 777.2482 793.8246 799.3842 811.0903 880.6978 886.8040 893.7139 901.9854 906.7333 928.8360 945.5961 971.1573 971.2283 980.3724 994.5579 997.2057 1010.7593 1028.4773 1067.2385 1111.9899 1112.4114 1115.1678 1145.0555 1149.1046 1153.5800 1165.4569 1177.7045 1192.0104 1206.5448 1234.4434 1247.6814 1264.1850 1281.2414 1294.0633 1321.7530 1342.1792 1367.5730 1374.2442 1407.0012 1416.0175 1428.8871 1441.8660 1456.6592 1458.5269 1461.6544 1464.7319 1471.8711 1477.5965 1486.8143 1511.5784 1548.4585 1573.9789 1589.7224 1614.1307 1635.5922 2974.2011 2975.9044 3072.5465 3074.5841 3105.1381 3113.6723 3123.2109 3124.1662 3133.9778 3135.8879 3142.1374 3147.8252 3153.5758 3162.6088 3170.9719 3172.5093 4.7303 4.9136 5.1726 4.5466 3.4139 2.7475 4.0053 3.3218 1.4885 2.0242 1.3644 2.4913 4.3039 4.9391 3.2901 3.9534 4.3711 5.4340 4.9799 4.7758 4.1165 5.6138 5.4983 4.7856 5.3149 7.3285 3.7282 4.3639 4.8069 4.8028 8.4719 4.3919 6.9210 3.2678 5.6702 1.8674 1.3593 5.0690 5.2416 2.8384 2.5769 1.6649 1.7258 4.3390 1.6846 4.8245 1.6830 9.1310 1.3569 1.3499 5.3567 5.2656 1.3255 2.0500 1.1639 2.0296 1.7269 1.2392 1.2371 1.4768 1.4094 1.3500 2.0562 1.6452 1.6254 1.6288 2.4531 1.9190 2.1921 2.2466 1.8943 2.7783 2.3244 4.4179 2.7272 2.4073 2.0614 1.3667 1.6965 1.8365 1.1083 1.2244 2.6336 3.5159 1.0727 1.0529 6.3258 6.8713 6.5835 6.3324 6.2538 5.8051 1.0308 1.0307 1.1035 1.1044 1.0911 1.0918 1.1030 1.1030 1.0858 1.0859 1.0875 1.0894 1.0924 1.0957 1.0986 1.1005 0.0014 0.0034 0.0047 0.0108 0.0135 0.0180 0.0387 0.0419 0.0223 0.0310 0.0217 0.0446 0.0804 0.1432 0.1197 0.1652 0.2580 0.3844 0.3626 0.4300 0.4234 0.6313 0.7566 0.6644 0.7521 1.1818 0.6230 0.7582 0.8743 0.9613 1.8180 0.9586 1.8564 0.9044 1.8224 0.6189 0.4792 1.8042 1.9461 1.0686 0.9988 0.7608 0.7996 2.0419 0.8075 2.3370 0.8555 4.8104 0.7540 0.7502 3.0334 3.0687 0.7766 1.2340 0.7254 1.3620 1.2581 0.9035 0.9064 1.1409 1.0965 1.0585 1.6455 1.3445 1.3607 1.3970 2.2025 1.7601 2.0641 2.1729 1.8690 2.8598 2.4671 4.8682 3.0345 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