Gaussian 09 GINC-KIMIK2063 CBGUSER 000269144 EM64L-G09RevD.01 28-Feb-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 248.19469999999984 0 1 AuxInfo=1/0/N:20,17,18,15,16,9,10,13,14,7,11,19,5,6,4,12,8,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s2s6;s5;s5;s2s4;s3;s9s12;s10s12;s6;s8;s15;s16s17;s1s3;s19;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9846.inp" -scrdir="/scratch/" chk=000269144.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269144 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 16 14 14 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 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 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 2 2 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 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 19 8 11 12 19 31 5 7 11 9 10 7 8 15 21 16 13 22 14 23 24 13 14 25 26 17 27 18 28 18 29 30 20 32 33 34 1.2132 1.3934 1.3261 1.4304 1.4158 1.0218 1.4729 1.3766 1.4436 1.4048 1.4046 1.4291 1.4237 1.429 1.0903 1.4333 1.3931 1.091 1.3929 1.0906 1.0982 1.4063 1.4119 1.0964 1.0871 1.3727 1.0891 1.3715 1.0912 1.4272 1.0893 1.0897 1.5036 1.098 1.1041 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 12 19 5 5 7 4 4 9 7 7 8 4 4 6 2 2 6 5 5 13 5 5 14 2 2 4 3 3 13 9 9 12 10 10 12 6 6 17 8 8 18 15 15 18 16 16 17 1 1 3 19 19 19 32 32 33 2 3 3 3 4 4 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 20 20 20 11 19 31 31 7 11 11 9 10 10 8 15 15 6 21 21 6 16 16 13 22 22 14 23 23 4 24 24 13 14 14 12 25 25 12 26 26 17 27 27 18 28 28 18 29 29 17 30 30 3 20 20 32 33 34 33 34 34 118.4737 126.1443 115.471 118.3847 122.1494 119.4157 118.4349 120.3857 120.2455 119.3688 118.1808 122.8739 118.9452 119.7829 121.1035 119.1126 121.6955 118.4818 119.8226 120.7668 119.7866 119.4451 120.558 119.8335 119.6066 123.4319 117.2109 119.3558 122.5541 117.3312 120.1147 119.5526 120.0529 120.3945 119.6389 119.5233 120.8377 120.1966 118.7259 121.0775 119.6395 118.2401 122.1204 120.6887 120.7824 118.529 120.7074 120.7118 118.5808 122.5768 123.8792 113.5439 112.6202 109.6054 112.7023 106.6996 108.1723 106.7017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 19 19 31 31 12 12 31 31 7 7 11 11 5 5 11 11 5 5 7 7 4 4 10 10 4 4 9 9 8 8 15 15 7 7 15 15 7 7 8 8 2 2 6 6 5 5 22 22 5 5 23 23 3 3 14 14 3 3 13 13 6 6 27 27 8 8 28 28 15 15 29 29 1 1 1 3 3 3 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 8 8 11 11 12 12 12 12 19 19 19 19 5 5 5 5 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 6 16 4 24 13 14 13 14 1 20 1 20 9 10 9 10 6 21 6 21 2 24 2 24 13 22 13 22 14 23 14 23 4 21 4 21 2 16 2 16 17 27 17 27 18 28 18 28 12 25 12 25 12 26 12 26 9 25 9 25 10 26 10 26 18 29 18 29 17 30 17 30 16 30 16 30 32 33 34 32 33 34 0.0861 -179.9729 0.0591 -179.5028 0.9372 -179.1269 -179.1433 0.7925 0.1586 -179.8975 -179.7587 0.1851 -54.8666 125.1045 125.0996 -54.9292 -179.8865 -0.2668 0.1469 179.7666 179.8544 -0.5927 -0.1781 179.3748 179.9796 -0.468 0.0082 179.5606 -179.8681 -0.3581 0.1034 179.6134 -0.0127 -179.6399 179.9148 0.2876 -0.1097 179.9501 179.9599 0.0197 -179.9445 0.0595 -0.0175 179.9865 -179.9492 0.0149 -0.0071 179.957 -0.0941 179.8612 -179.648 0.3072 -0.1266 179.796 -179.6377 0.2849 -179.9956 0.0493 0.0703 -179.8848 -179.8981 0.1803 0.0394 -179.8822 0.0028 -179.9855 179.9987 0.0104 -0.0079 179.9774 -179.9706 0.0148 0.0102 -179.9754 179.9988 0.0131 117.9967 -0.6151 -119.2816 -61.9463 179.4419 60.7754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 57078 LenC2= 9054 LenP2D= 29399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.53D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00717 0.00733 0.01289 0.01382 0.01480 0.01663 0.01697 0.01711 0.01728 0.01731 0.01788 0.01871 0.01926 0.01938 0.01949 0.01985 0.02050 0.02055 0.02078 0.02092 0.02093 0.02102 0.02116 0.02119 0.02152 0.02170 0.02228 0.02278 0.03719 0.07166 0.07507 0.14169 0.15450 0.15993 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16029 0.16106 0.16342 0.21895 0.22002 0.22144 0.22776 0.22892 0.23240 0.23434 0.23826 0.24125 0.24526 0.24930 0.25000 0.25019 0.25139 0.31641 0.33130 0.33470 0.33890 0.33924 0.33948 0.34677 0.34702 0.34757 0.34806 0.34855 0.34902 0.34950 0.35181 0.35256 0.35719 0.36293 0.38704 0.38988 0.39810 0.40338 0.41017 0.41467 0.41554 0.42006 0.44011 0.44062 0.44912 0.45141 0.45520 0.47283 0.48511 0.48954 0.49282 0.52475 0.58184 0.83643 RFO step: Lambda=-4.15539828D-07. 1 2 0.00123993 0.00000077 0.00000070 0.00000048 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 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 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 2.39027 2.63020 2.53732 2.68861 2.64561 1.93367 2.80689 2.65308 2.73097 2.68708 2.68855 2.70224 2.73877 2.70884 2.07213 2.70213 2.65936 2.07110 2.65530 2.06970 2.07378 2.68615 2.68603 2.06188 2.07474 2.63977 2.07282 2.64149 2.06811 2.70706 2.07025 2.07019 2.88999 2.08990 2.07714 2.08981 2.05612 2.24998 2.01017 2.02303 2.13917 2.10490 2.03909 2.11830 2.11539 2.04949 2.05766 2.14905 2.07642 2.10390 2.10120 2.07770 2.12688 2.07041 2.08589 2.13370 2.08345 2.06559 2.11404 2.09235 2.07631 2.18262 2.01826 2.08201 2.15236 2.05205 2.07877 2.08470 2.11644 2.08199 2.10566 2.08505 2.09243 2.10158 2.07915 2.10246 2.09868 2.05431 2.13020 2.10220 2.09535 2.08563 2.10160 2.09559 2.08599 2.15744 2.14278 1.98297 1.94293 1.89370 1.94450 1.89696 1.88722 1.89755 0.00471 -3.13871 0.00746 -3.10776 0.00849 -3.13491 -3.13240 0.00740 0.00086 -3.14111 -3.14145 -0.00023 -0.56535 2.57516 2.56913 -0.57354 3.13752 -0.03397 0.00279 3.11448 3.13701 -0.03183 -0.01129 3.10304 3.13679 -0.03729 -0.00376 3.10535 -3.13861 -0.03064 0.00194 3.10992 0.00807 -3.10402 3.13820 0.02611 -0.01229 3.13114 3.14028 0.00052 -3.13107 0.01069 -0.00106 3.14070 -3.13984 0.00064 -0.00003 3.14045 0.00341 3.13368 -3.10601 0.02426 0.00016 3.13104 -3.10812 0.02276 3.13861 0.00812 -0.00116 -3.13165 -3.14045 0.01190 -0.00058 -3.13142 0.00110 -3.14088 -3.14067 0.00054 0.00005 3.14147 -3.14038 0.00104 -0.00059 3.14117 3.14139 -0.00004 2.07411 -0.01258 -2.10094 -1.06712 3.12938 1.04102 -0.00014 0.00004 0.00001 -0.00015 0.00009 -0.00001 -0.00005 0.00003 0.00006 0.00003 0.00004 0.00005 0.00001 0.00006 0.00004 0.00001 0.00008 0.00004 0.00008 0.00003 0.00001 0.00002 0.00005 0.00000 0.00004 0.00007 0.00002 0.00009 0.00000 0.00005 0.00002 0.00002 0.00006 0.00003 0.00000 0.00003 0.00000 -0.00013 0.00008 0.00005 -0.00001 0.00003 -0.00002 -0.00004 0.00005 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00005 -0.00008 0.00009 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00008 0.00016 -0.00008 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00008 0.00002 -0.00002 0.00000 0.00008 0.00000 0.00022 -0.00001 0.00007 0.00004 0.00004 0.00010 -0.00003 0.00008 -0.00001 0.00006 0.00008 -0.00002 0.00009 -0.00001 -0.00002 -0.00007 0.00004 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00007 0.00001 0.00001 0.00005 0.00001 0.00000 0.00001 0.00002 -0.00028 0.00010 0.00019 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00006 0.00006 0.00000 0.00004 -0.00004 -0.00018 0.00014 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00004 -0.00016 0.00020 -0.00005 0.00010 0.00000 0.00010 -0.00009 -0.00003 -0.00009 0.00002 0.00004 -0.00009 -0.00001 0.00005 0.00001 0.00004 0.00000 0.00013 -0.00009 0.00014 -0.00008 -0.00224 -0.00228 -0.00220 -0.00225 0.00006 0.00002 0.00003 -0.00002 0.00003 -0.00005 0.00007 -0.00002 0.00002 -0.00001 0.00006 0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00009 -0.00005 -0.00007 -0.00002 0.00007 0.00005 0.00004 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00006 -0.00008 -0.00004 -0.00005 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00008 0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00012 -0.00007 -0.00002 0.00009 0.00014 0.00019 -0.00020 0.00006 -0.00001 -0.00026 0.00028 -0.00003 -0.00037 0.00002 0.00011 0.00000 0.00002 0.00004 -0.00002 0.00008 0.00014 -0.00002 0.00011 0.00013 0.00010 0.00011 0.00005 0.00014 0.00009 -0.00007 0.00010 0.00009 0.00006 0.00012 0.00002 0.00012 0.00005 0.00005 0.00006 0.00008 0.00004 0.00008 -0.00001 -0.00008 0.00016 -0.00008 -0.00004 0.00007 -0.00004 -0.00012 0.00016 -0.00005 0.00009 -0.00018 0.00009 -0.00004 0.00013 -0.00009 -0.00004 0.00001 0.00004 0.00004 0.00001 -0.00005 0.00002 0.00016 -0.00018 0.00005 0.00017 -0.00028 0.00011 0.00006 -0.00016 0.00006 -0.00025 0.00019 0.00009 -0.00020 0.00011 -0.00011 -0.00006 0.00017 -0.00006 -0.00007 0.00013 0.00002 0.00017 -0.00019 0.00002 0.00015 -0.00017 -0.00001 0.00042 -0.00041 -0.00019 0.00036 -0.00016 -0.00001 -0.00003 0.00003 0.00049 0.00056 -0.00101 0.00140 0.00012 0.00027 0.00001 0.00015 0.00007 0.00002 0.00018 0.00014 0.00141 0.00089 0.00086 0.00034 -0.00053 -0.00035 -0.00001 0.00018 0.00130 -0.00118 0.00078 -0.00170 -0.00010 -0.00013 0.00040 0.00037 0.00031 0.00017 -0.00019 -0.00033 -0.00044 -0.00063 -0.00031 -0.00049 0.00022 0.00014 0.00009 0.00002 -0.00018 -0.00006 -0.00005 0.00008 -0.00006 -0.00007 0.00001 0.00000 -0.00037 -0.00027 -0.00034 -0.00024 -0.00005 -0.00009 0.00008 0.00004 0.00027 0.00017 0.00012 0.00002 -0.00005 -0.00001 0.00009 0.00013 0.00006 0.00013 -0.00007 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00005 -0.00010 -0.00012 -0.00013 -0.00024 -0.00041 -0.00009 -0.00019 -0.00037 -0.00029 0.00008 -0.00003 -0.00026 0.00036 -0.00003 -0.00015 0.00001 0.00018 0.00004 0.00005 0.00014 -0.00006 0.00016 0.00013 0.00004 0.00020 0.00011 0.00019 0.00010 0.00004 0.00007 0.00013 -0.00004 0.00010 0.00010 0.00007 0.00015 0.00001 0.00018 0.00006 0.00006 0.00011 0.00009 0.00004 0.00009 0.00001 -0.00037 0.00025 0.00011 0.00000 0.00005 -0.00005 -0.00012 0.00017 -0.00005 0.00008 -0.00016 0.00009 -0.00003 0.00012 -0.00009 -0.00005 0.00000 0.00005 0.00003 -0.00003 -0.00001 0.00002 0.00010 -0.00012 0.00005 0.00022 -0.00032 -0.00008 0.00020 -0.00012 0.00006 -0.00025 0.00019 0.00006 -0.00016 0.00010 -0.00009 -0.00009 0.00019 -0.00006 -0.00009 0.00015 0.00000 0.00022 -0.00022 0.00002 0.00020 -0.00022 -0.00017 0.00063 -0.00046 -0.00009 0.00036 -0.00007 -0.00009 -0.00006 -0.00006 0.00051 0.00059 -0.00110 0.00139 0.00017 0.00027 0.00005 0.00015 0.00019 -0.00006 0.00032 0.00006 -0.00083 -0.00139 -0.00134 -0.00191 -0.00047 -0.00033 0.00002 0.00016 0.00133 -0.00123 0.00085 -0.00172 -0.00008 -0.00014 0.00046 0.00041 0.00035 0.00020 -0.00020 -0.00034 -0.00053 -0.00067 -0.00038 -0.00052 0.00028 0.00020 0.00013 0.00005 -0.00023 -0.00010 -0.00007 0.00006 -0.00010 -0.00008 -0.00001 0.00000 -0.00043 -0.00035 -0.00038 -0.00029 -0.00009 -0.00010 0.00005 0.00003 0.00023 0.00015 0.00013 0.00005 0.00003 0.00004 0.00013 0.00014 0.00005 0.00012 -0.00008 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00005 -0.00009 -0.00012 -0.00025 -0.00031 -0.00043 0.00001 -0.00006 -0.00018 2.38998 2.63028 2.53729 2.68836 2.64597 1.93364 2.80674 2.65308 2.73115 2.68712 2.68861 2.70238 2.73871 2.70899 2.07225 2.70218 2.65956 2.07120 2.65549 2.06979 2.07381 2.68622 2.68616 2.06184 2.07484 2.63988 2.07289 2.64163 2.06812 2.70724 2.07031 2.07025 2.89010 2.08998 2.07718 2.08989 2.05613 2.24962 2.01042 2.02315 2.13916 2.10496 2.03904 2.11818 2.11556 2.04944 2.05774 2.14889 2.07651 2.10387 2.10132 2.07762 2.12684 2.07041 2.08594 2.13373 2.08343 2.06558 2.11406 2.09245 2.07619 2.18267 2.01848 2.08169 2.15229 2.05225 2.07865 2.08477 2.11619 2.08218 2.10571 2.08489 2.09253 2.10148 2.07906 2.10265 2.09862 2.05421 2.13035 2.10220 2.09557 2.08541 2.10162 2.09579 2.08578 2.15727 2.14341 1.98251 1.94285 1.89406 1.94443 1.89687 1.88716 1.89749 0.00521 -3.13812 0.00636 -3.10638 0.00866 -3.13463 -3.13235 0.00755 0.00105 -3.14117 -3.14113 -0.00017 -0.56618 2.57377 2.56779 -0.57545 3.13705 -0.03430 0.00281 3.11464 3.13835 -0.03306 -0.01045 3.10133 3.13671 -0.03743 -0.00330 3.10575 -3.13827 -0.03043 0.00174 3.10958 0.00754 -3.10469 3.13782 0.02559 -0.01201 3.13134 3.14041 0.00057 -3.13130 0.01059 -0.00113 3.14076 -3.13994 0.00056 -0.00004 3.14045 0.00298 3.13333 -3.10639 0.02397 0.00007 3.13094 -3.10808 0.02279 3.13885 0.00827 -0.00103 -3.13160 -3.14042 0.01194 -0.00045 -3.13128 0.00115 -3.14076 -3.14074 0.00054 0.00005 3.14150 -3.14040 0.00106 -0.00060 3.14112 3.14130 -0.00015 2.07386 -0.01289 -2.10137 -1.06711 3.12932 1.04084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000036 0.004689 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.144447e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 19 8 11 12 19 31 5 7 11 9 10 7 8 15 21 16 13 22 14 23 24 13 14 25 26 17 27 18 28 18 29 30 20 32 33 34 1.2649 1.3918 1.3427 1.4228 1.4 1.0233 1.4853 1.4039 1.4452 1.4219 1.4227 1.43 1.4493 1.4335 1.0965 1.4299 1.4073 1.096 1.4051 1.0952 1.0974 1.4214 1.4214 1.0911 1.0979 1.3969 1.0969 1.3978 1.0944 1.4325 1.0955 1.0955 1.5293 1.1059 1.0992 1.1059 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 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 8 12 12 19 5 5 7 4 4 9 7 7 8 4 4 6 2 2 6 5 5 13 5 5 14 2 2 4 3 3 13 9 9 12 10 10 12 6 6 17 8 8 18 15 15 18 16 16 17 1 1 3 19 19 19 32 32 33 2 3 3 3 4 4 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 20 20 20 11 19 31 31 7 11 11 9 10 10 8 15 15 6 21 21 6 16 16 13 22 22 14 23 23 4 24 24 13 14 14 12 25 25 12 26 26 17 27 27 18 28 28 18 29 29 17 30 30 3 20 20 32 33 34 33 34 34 117.8071 128.9145 115.1741 115.9113 122.5652 120.602 116.8315 121.3698 121.203 117.4272 117.8951 123.1317 118.97 120.5446 120.3899 119.0437 121.8615 118.6257 119.5127 122.2521 119.373 118.3495 121.1258 119.883 118.9638 125.0549 115.6378 119.2904 123.3214 117.5739 119.1046 119.4448 121.2628 119.2893 120.6452 119.4645 119.8875 120.4114 119.1266 120.462 120.2457 117.7031 122.0512 120.4472 120.0549 119.4978 120.4129 120.0684 119.5187 123.6119 122.7724 113.6156 111.3219 108.5011 111.4114 108.6879 108.1299 108.7215 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 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 11 11 8 8 19 19 31 31 12 12 31 31 7 7 11 11 5 5 11 11 5 5 7 7 4 4 10 10 4 4 9 9 8 8 15 15 7 7 15 15 7 7 8 8 2 2 6 6 5 5 22 22 5 5 23 23 3 3 14 14 3 3 13 13 6 6 27 27 8 8 28 28 15 15 29 29 1 1 1 3 3 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 8 8 11 11 12 12 12 12 19 19 19 19 5 5 5 5 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 6 16 4 24 13 14 13 14 1 20 1 20 9 10 9 10 6 21 6 21 2 24 2 24 13 22 13 22 14 23 14 23 4 21 4 21 2 16 2 16 17 27 17 27 18 28 18 28 12 25 12 25 12 26 12 26 9 25 9 25 10 26 10 26 18 29 18 29 17 30 17 30 16 30 16 30 32 33 34 32 33 0.2696 -179.8348 0.4276 -178.0617 0.4862 -179.6169 -179.4731 0.4237 0.0491 -179.9721 -179.9918 -0.013 -32.3919 147.5461 147.2006 -32.8614 179.7667 -1.9463 0.1598 178.4467 179.7377 -1.8238 -0.6471 177.7913 179.725 -2.1365 -0.2153 177.9232 -179.8292 -1.7553 0.1112 178.1851 0.4624 -177.8474 179.8055 1.4958 -0.704 179.4013 179.9247 0.0301 -179.3972 0.6123 -0.0608 179.9488 -179.8997 0.0366 -0.0017 179.9346 0.1953 179.5465 -177.9615 1.3898 0.009 179.3954 -178.0823 1.3041 179.8291 0.465 -0.0662 -179.4304 -179.9345 0.6817 -0.0332 -179.417 0.0628 -179.9593 -179.9469 0.031 0.0029 179.9932 -179.9306 0.0597 -0.0336 179.976 179.9883 -0.002 118.8377 -0.7207 -120.3748 -61.1413 179.3003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:20,17,18,15,16,9,10,13,14,7,11,19,5,6,4,12,8,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s2s6;s5;s5;s2s4;s3;s9s12;s10s12;s6;s8;s15;s16s17;s1s3;s19;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.830331 0.000000 2.307820 7.850478 0.000000 6.580736 2.439696 5.707505 0.000000 5.214948 3.755911 4.234759 1.472868 0.000000 8.553226 2.460263 7.949844 2.427265 3.798006 0.000000 7.160935 2.831632 6.550563 1.376615 2.494447 1.429059 0.000000 9.275917 1.393357 8.488814 2.785845 4.256806 1.423703 2.447611 0.000000 4.139518 4.790440 3.747253 2.497161 1.404765 4.474707 3.115146 5.137248 0.000000 5.271305 4.376133 3.709655 2.495280 1.404613 4.803987 3.597570 5.085103 2.425218 0.000000 7.578824 1.326131 6.532130 1.443611 2.518320 2.773995 2.423143 2.337080 3.628832 3.106254 0.000000 2.915765 6.453772 1.430423 4.278231 2.805363 6.532366 5.143694 7.060828 2.418874 2.424684 5.144248 0.000000 2.802168 6.055682 2.487703 3.779192 2.432332 5.837468 4.447281 6.495093 1.393096 2.806390 4.817115 1.406301 0.000000 4.308733 5.730456 2.427820 3.776144 2.429535 6.093781 4.798018 6.452581 2.801842 1.392932 4.433007 1.411946 2.442084 0.000000 9.411065 3.747275 8.993185 3.752259 5.004161 1.429036 2.510241 2.457312 5.494319 6.040436 4.201071 7.609620 6.820900 7.269437 0.000000 10.681705 2.429076 9.920301 4.219089 5.689628 2.472001 3.764229 1.433268 6.543811 6.479658 3.636250 8.492908 7.912082 7.857866 2.828115 0.000000 10.740673 4.202154 10.294448 4.855743 6.210348 2.428953 3.752078 2.809133 6.769990 7.195362 4.990516 8.894161 8.122874 8.481737 1.372720 2.432442 0.000000 11.324058 3.680583 10.715093 5.044964 6.500870 2.819879 4.248021 2.424751 7.225056 7.385191 4.760991 9.288385 8.607281 8.742020 2.433294 1.371471 1.427169 0.000000 1.213164 8.886703 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7.271239 2.854227 6.642531 1.403948 2.534209 1.429965 0.000000 9.502163 1.391842 8.589414 2.822453 4.306002 1.449295 2.466669 0.000000 4.279928 4.953652 3.769483 2.535167 1.421943 4.458572 3.055446 5.223461 0.000000 5.390001 4.358620 3.730917 2.533768 1.422722 4.951794 3.765625 5.153300 2.430999 0.000000 7.862006 1.342690 6.615691 1.445170 2.545637 2.783581 2.427177 2.341715 3.785379 3.039006 0.000000 2.994384 6.567003 1.422752 4.350403 2.865070 6.630648 5.238795 7.169972 2.442874 2.455763 5.238725 0.000000 2.921549 6.223337 2.503329 3.837088 2.477511 5.854476 4.439371 6.596692 1.407274 2.829201 4.974805 1.421448 0.000000 4.393332 5.749061 2.432439 3.825607 2.462775 6.234363 4.950814 6.533771 2.804661 1.405126 4.418950 1.421387 2.450786 0.000000 9.480318 3.770912 9.091676 3.791145 5.051833 1.433454 2.517991 2.483491 5.428696 6.237551 4.214973 7.709469 6.792596 7.454205 0.000000 10.908868 2.426688 10.017757 4.252341 5.735590 2.487337 3.776040 1.429907 6.629411 6.543582 3.643441 8.598998 8.012536 7.934920 2.848004 0.000000 10.858977 4.234719 10.417022 4.916555 6.281421 2.456299 3.782762 2.843250 6.761161 7.392401 5.022972 9.019462 8.142764 8.672869 1.396909 2.456281 0.000000 11.514321 3.707530 10.836365 5.103261 6.570599 2.848451 4.277321 2.451956 7.280313 7.524782 4.793315 9.415788 8.683203 8.885299 2.455919 1.397814 1.432515 0.000000 1.264874 9.061859 1.399997 6.777032 5.311509 8.910163 7.487258 9.589958 4.487095 4.991604 7.742901 2.546883 3.084612 3.779055 9.839908 11.017399 11.202484 11.741414 0.000000 2.456199 10.388714 2.452387 8.173444 6.691458 10.369938 8.949409 10.994846 5.976070 6.178258 9.053179 3.839049 4.585710 4.843271 11.327640 12.424519 12.685917 13.192826 1.529319 0.000000 6.758624 3.950416 6.420966 2.175086 2.775320 2.183942 1.096521 3.461972 2.813982 4.085212 3.437067 5.084131 4.104593 5.060905 2.756543 4.664488 4.144806 4.929971 7.109153 8.596693 0.000000 4.700099 5.057576 4.653093 2.750909 2.179879 4.109805 2.793327 5.067565 1.095977 3.428537 4.078360 3.427423 2.155538 3.900198 4.874027 6.400743 6.220851 6.882131 5.156164 6.681076 2.326921 0.000000 6.419695 3.981055 4.591484 2.756855 2.185492 5.019042 4.054312 4.948063 3.431131 1.095236 2.770118 3.439717 3.923985 2.159724 6.368612 6.251586 7.391568 7.341609 5.921510 6.995410 4.581246 4.345785 0.000000 7.810798 2.069340 6.331073 2.201039 2.757220 3.880366 3.424032 3.318765 4.066185 2.765251 1.097395 5.043435 5.044355 4.049592 5.311054 4.494846 6.081483 5.741475 7.541728 8.748482 4.353552 4.569631 2.280710 0.000000 2.205887 7.118484 2.747079 4.716909 3.467665 6.512715 5.118275 7.377176 2.182804 3.920244 5.919869 2.174514 1.091099 3.437435 7.303501 8.765496 8.673699 9.330538 2.793109 4.314663 4.612520 2.494250 5.015008 6.049565 0.000000 4.903168 6.371590 2.645226 4.699888 3.451218 7.106707 5.888713 7.274574 3.902516 2.167356 5.078859 2.186545 3.447870 1.097906 8.364768 8.636164 9.536105 9.657515 4.042198 4.798595 6.063803 4.998097 2.475640 4.537713 4.347199 0.000000 9.109000 4.663891 8.953012 4.155189 5.196129 2.188288 2.759344 3.475767 5.311731 6.458923 4.880324 7.626557 6.595548 7.551898 1.096890 3.944893 2.169821 3.454118 9.574893 11.072141 2.543339 4.631241 6.741268 5.967437 6.972197 8.515024 0.000000 11.574492 2.617726 10.531655 4.857145 6.303351 3.465570 4.632289 2.167335 7.314195 6.946641 3.954947 9.130074 8.663012 8.346348 3.942088 1.094398 3.462490 2.185225 11.599568 12.962192 5.599348 7.184575 6.516075 4.600594 9.474001 8.953333 5.038946 0.000000 11.540516 5.329969 11.245628 5.900527 7.208133 3.450681 4.677522 3.938677 7.569548 8.361508 6.098535 9.869817 8.922463 9.603981 2.164355 3.441115 1.095529 2.190379 11.959288 13.453874 4.859564 6.942569 8.406284 7.165298 9.370605 10.491430 2.501671 4.363105 0.000000 12.605061 4.589767 11.920012 6.172077 7.646643 3.943850 5.372815 3.446676 8.371198 8.565881 5.765213 10.498590 9.775033 9.938448 3.440683 2.165286 2.190580 1.095497 12.833577 14.282945 6.008917 7.961755 8.328994 6.655151 10.418260 10.684196 4.349982 2.527549 2.511702 0.000000 3.222527 8.264902 1.023252 6.240274 4.780717 8.593216 7.227702 9.017155 4.518863 3.940376 6.926355 2.076007 3.381092 2.538032 9.711932 10.432399 11.002719 11.330114 2.063740 2.506341 7.106207 5.485121 4.613197 6.509687 3.750829 2.300878 9.645929 10.868784 11.871693 12.399698 0.000000 3.177035 10.634752 2.764525 8.433244 6.958705 10.625929 9.209652 11.245176 6.363965 6.325472 9.303100 4.134977 5.019965 4.966227 11.581186 12.670948 12.936089 13.440576 2.189026 1.105925 8.854126 7.133394 7.056822 8.994405 4.867613 4.776288 11.324945 13.203631 13.702092 14.528369 2.569484 0.000000 2.562915 11.201485 3.369636 8.923492 7.459454 11.025082 9.599855 11.733430 6.593129 7.085940 9.878605 4.671017 5.185935 5.800311 11.903191 13.159653 13.278331 13.862461 2.147984 1.099175 9.159504 7.170372 7.959881 9.633744 4.700839 5.846509 11.570171 13.743982 13.995734 14.955691 3.575093 1.791716 0.000000 3.186045 10.504658 2.755006 8.426127 6.950708 10.721505 9.326248 11.224423 6.357027 6.315909 9.164820 4.126819 5.014066 4.956172 11.765831 12.646259 13.093679 13.500740 2.190114 1.105879 9.085293 7.119063 7.054638 8.740919 4.860598 4.768770 11.596014 13.106724 13.913669 14.579641 2.551663 1.790859 1.792055 0.000000 1.3402040 0.1165153 0.1084531 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 57078 LenC2= 9008 LenP2D= 29185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.36D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.531802989559 -839.529683149407 0.002119840152 -839.726989057304 -0.197305907897 -839.790583362468 -0.063594305163 -839.845834988037 -0.055251625569 -839.847909676607 -0.002074688570 -839.848394034583 -0.000484357975 -839.848503573814 -0.000109539231 -839.848515550621 -0.000011976807 -839.848558046691 -0.000042496071 -839.848557846484 0.000000200207 -839.848558322145 -0.000000475661 -839.848558406457 -0.000000084312 -839.848558425402 -0.000000018945 -839.848558426971 -0.000000001569 -839.848558427005 -0.000000000035 -839.848558427052 -0.000000000046 -839.848558427 17 8.364322320944e+02 -4.604773327852e+03 1.603253420434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.74210040e-01 3.46443109e-01 -1.07346125e+00 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 8 7 7 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 -0.015908209 -0.061313191 0.036560621 -0.015837782 0.005742568 0.003492151 -0.003189148 -0.004810844 0.003047852 0.008689481 0.014233193 0.004472010 -0.009725483 -0.001638086 0.001400957 0.004116742 -0.010453033 -0.004214828 -0.012468449 -0.011161981 -0.001481876 -0.004290561 0.014440526 0.006709417 -0.002979529 -0.003291915 -0.000687844 -0.001958385 0.007917101 -0.001347872 0.008136339 -0.002916958 -0.004405389 0.018574628 0.004562831 -0.003962184 0.006360961 -0.014828290 0.008179384 0.002306240 -0.000038075 0.000231763 0.015871644 -0.001263454 -0.001622021 0.013269321 0.014410946 0.005498790 -0.016798347 -0.001746377 0.000199803 -0.013472848 -0.012423003 -0.004729619 0.005848789 0.059967872 -0.035237262 0.018709632 -0.003379455 0.000945053 0.002577550 -0.002666499 -0.001898240 -0.001701959 -0.001711170 0.001801120 -0.002238550 0.002134050 -0.001525669 -0.000176452 -0.000448558 0.000227010 -0.001235203 0.004738681 -0.002575306 0.004375551 0.004437202 -0.003217859 0.001741066 -0.004533091 -0.002085587 0.000460975 0.002123908 0.000937668 -0.001814956 -0.003823327 -0.001561134 -0.004001628 0.001017406 0.000678744 0.002224330 -0.000642038 0.000277114 -0.001230143 0.001739108 -0.005371335 -0.003343914 0.000016033 0.000153318 -0.000891701 0.005607921 0.001111252 0.061313191 0.011923474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.859298293645 -839.859737668471 -0.000439374827 -839.859733019157 0.000004649314 -839.859740252657 -0.000007233500 -839.859822695781 -0.000082443124 -839.859822144461 0.000000551320 -839.859822970757 -0.000000826296 -839.859822992528 -0.000000021771 -839.859823029245 -0.000000036717 -839.859823031224 -0.000000001979 -839.859823031256 -0.000000000032 -839.859823031282 -0.000000000026 -839.859823031 12 8.356555546682e+02 -4.576759613587e+03 1.589605427982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 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 O O V V 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0.15188 0.22312 1.17433 0.81408 0.74474 0.56330 0.92576 0.89743 0.80696 0.16171 0.12503 0.25186 1.17438 0.81403 0.75244 0.55498 0.92583 0.91755 0.77025 0.08517 0.16478 0.24615 1.17441 0.81401 0.75673 0.54045 0.91217 0.93885 0.75586 0.07669 0.11286 0.22428 1.17442 0.81413 0.75492 0.53865 0.92664 0.91754 0.75840 0.04039 0.08867 0.23403 1.17442 0.81415 0.75576 0.54033 0.94323 0.90054 0.75792 0.13906 -0.03356 0.23205 1.17458 0.81419 0.79401 0.24684 0.89591 0.83023 0.74141 0.07009 0.06735 0.15229 1.17419 0.81430 0.72470 0.72685 0.87105 0.94221 0.92643 0.15995 0.25298 0.20693 0.51527 0.23012 0.51623 0.24501 0.51624 0.24172 0.51757 0.23156 0.50506 0.18630 0.51546 0.26547 0.51529 0.24875 0.51186 0.22730 0.51571 0.25479 0.51539 0.25295 0.49789 0.19189 0.50490 0.25720 0.50475 0.22482 0.50503 0.25783 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 O N N 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 -0.255101 -0.010077 -0.438807 0.358269 0.358119 0.420660 -0.455322 -0.074544 -0.394062 -0.377915 -0.541234 0.484222 -0.366657 -0.465185 -0.405558 -0.306315 -0.247778 -0.223900 0.213099 -0.799591 0.254618 0.238763 0.242040 0.250878 0.308646 0.219068 0.235962 0.260844 0.229507 0.231666 0.310224 0.237893 0.270433 0.237136 0.00000 8.91922214e-01 5.33741512e-01 -7.09499293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2670 1.3566 -1.8034 3.1988 -89.3073 -113.8041 -121.8079 28.6487 -5.4703 -0.3695 18.9992 -5.4977 -13.5015 28.6487 -5.4703 -0.3695 54.9747 3.9028 1.3804 -23.7128 73.1078 -44.1000 6.0380 3.0424 -12.4417 -3.6171 -9280.7993 -1033.7144 -213.3630 638.7941 -204.1363 142.9783 -2.4451 -6.2495 -4.3458 -2146.2953 -2038.9064 -218.4516 50.7538 -2.9025 -9.3718 0 -839.859823 8.381E-9 5.936E-5 14.125424,-4.0873908,-10.0380332,21.2996409,-4.067016,-0.2747309 C01 [X(C17H14N2O1)] 0.8919222 0.5337415 -0.7094993 @ -0.000065687 0.000141787 -0.000070630 0.000015854 0.000018376 0.000041071 -0.000175800 0.000125293 -0.000042488 0.000130020 -0.000025317 -0.000011342 -0.000104596 0.000028942 0.000050635 -0.000027943 0.000073597 0.000022291 0.000022638 -0.000004768 0.000017960 -0.000016314 -0.000028151 0.000007556 -0.000051124 -0.000008877 -0.000022611 -0.000041653 -0.000005073 0.000003406 -0.000094131 0.000069616 -0.000097944 0.000201791 -0.000013331 -0.000009198 0.000118891 -0.000012661 -0.000001179 0.000016997 -0.000015783 0.000004258 0.000029770 -0.000049206 -0.000028331 0.000027163 0.000064318 0.000013552 -0.000012389 -0.000037172 -0.000010091 -0.000051022 0.000002074 0.000004485 0.000036619 -0.000313437 0.000151722 0.000018596 0.000018097 -0.000017338 0.000010133 -0.000041910 -0.000009568 -0.000019830 -0.000029860 0.000005597 0.000001265 0.000028966 -0.000020063 0.000036059 -0.000023270 0.000048336 -0.000020808 -0.000004953 0.000014943 0.000005291 0.000036966 -0.000017862 0.000023937 -0.000011485 -0.000003355 0.000014483 0.000011685 0.000004071 -0.000036526 -0.000000514 0.000004309 -0.000022783 -0.000021679 -0.000006446 0.000013663 -0.000014002 -0.000000940 0.000000452 0.000006481 -0.000032970 0.000019582 0.000009822 -0.000007620 -0.000002600 0.000025428 0.000015783 248.19469999999984 AuxInfo=1/0/N:20,17,18,15,16,9,10,13,14,7,11,19,5,6,4,12,8,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s2s6;s5;s5;s2s4;s3;s9s12;s10s12;s6;s8;s15;s16s17;s1s3;s19;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000269144 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,17,18,15,16,9,10,13,14,7,11,19,5,6,4,12,8,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s2s6;s5;s5;s2s4;s3;s9s12;s10s12;s6;s8;s15;s16s17;s1s3;s19;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1789.inp" -scrdir="/scratch/" chk=000269144-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 000269144 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 16 14 14 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 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 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 2 2 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 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| 0.000315 0.000060 0.006574 0.001379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.648317e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.6387996564 228 536 228 69 69 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 34 34 34 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 0 248.19469999999984 AuxInfo=1/0/N:20,17,18,15,16,9,10,13,14,7,11,19,5,6,4,12,8,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s2s6;s5;s5;s2s4;s3;s9s12;s10s12;s6;s8;s15;s16s17;s1s3;s19;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.129705 0.000000 2.349558 7.952316 0.000000 6.758536 2.473930 5.771576 0.000000 5.375996 3.806405 4.286366 1.485341 0.000000 8.683158 2.483405 8.043557 2.460980 3.840947 0.000000 7.271239 2.854228 6.642530 1.403947 2.534209 1.429965 0.000000 9.502163 1.391842 8.589414 2.822453 4.306002 1.449295 2.466669 0.000000 4.279928 4.953652 3.769483 2.535166 1.421942 4.458572 3.055446 5.223461 0.000000 5.390002 4.358620 3.730917 2.533768 1.422722 4.951793 3.765625 5.153300 2.430999 0.000000 7.862007 1.342690 6.615691 1.445170 2.545638 2.783581 2.427177 2.341715 3.785379 3.039007 0.000000 2.994384 6.567003 1.422753 4.350403 2.865070 6.630648 5.238795 7.169972 2.442874 2.455763 5.238725 0.000000 2.921549 6.223338 2.503328 3.837088 2.477511 5.854476 4.439371 6.596692 1.407275 2.829202 4.974806 1.421447 0.000000 4.393333 5.749062 2.432439 3.825607 2.462776 6.234363 4.950814 6.533771 2.804662 1.405126 4.418951 1.421387 2.450786 0.000000 9.480318 3.770911 9.091676 3.791144 5.051832 1.433455 2.517991 2.483491 5.428695 6.237551 4.214973 7.709469 6.792596 7.454205 0.000000 10.908868 2.426688 10.017756 4.252341 5.735590 2.487337 3.776040 1.429907 6.629410 6.543581 3.643440 8.598998 8.012536 7.934920 2.848004 0.000000 10.858977 4.234718 10.417021 4.916554 6.281421 2.456299 3.782762 2.843250 6.761160 7.392401 5.022971 9.019461 8.142764 8.672869 1.396908 2.456280 0.000000 11.514322 3.707531 10.836365 5.103261 6.570599 2.848451 4.277322 2.451956 7.280313 7.524782 4.793315 9.415788 8.683204 8.885300 2.455919 1.397814 1.432515 0.000000 1.264874 9.061860 1.399997 6.777032 5.311509 8.910163 7.487258 9.589959 4.487096 4.991605 7.742902 2.546884 3.084612 3.779055 9.839908 11.017399 11.202484 11.741414 0.000000 2.456198 10.388715 2.452387 8.173444 6.691458 10.369938 8.949408 10.994846 5.976071 6.178258 9.053179 3.839049 4.585710 4.843271 11.327640 12.424519 12.685916 13.192826 1.529318 0.000000 6.758625 3.950416 6.420966 2.175085 2.775320 2.183942 1.096521 3.461972 2.813982 4.085212 3.437067 5.084131 4.104594 5.060906 2.756542 4.664487 4.144805 4.929971 7.109153 8.596693 0.000000 4.700099 5.057576 4.653093 2.750908 2.179878 4.109806 2.793327 5.067565 1.095977 3.428537 4.078360 3.427422 2.155538 3.900198 4.874027 6.400742 6.220851 6.882131 5.156164 6.681075 2.326922 0.000000 6.419695 3.981056 4.591484 2.756855 2.185493 5.019041 4.054312 4.948063 3.431130 1.095235 2.770118 3.439717 3.923985 2.159724 6.368612 6.251586 7.391568 7.341610 5.921510 6.995410 4.581246 4.345784 0.000000 7.810798 2.069340 6.331073 2.201039 2.757221 3.880366 3.424032 3.318765 4.066185 2.765251 1.097395 5.043435 5.044355 4.049592 5.311054 4.494845 6.081483 5.741475 7.541729 8.748482 4.353552 4.569631 2.280710 0.000000 2.205887 7.118485 2.747079 4.716910 3.467665 6.512715 5.118275 7.377176 2.182805 3.920245 5.919869 2.174514 1.091099 3.437436 7.303501 8.765496 8.673698 9.330538 2.793109 4.314662 4.612520 2.494250 5.015008 6.049565 0.000000 4.903169 6.371589 2.645226 4.699888 3.451217 7.106706 5.888712 7.274574 3.902516 2.167356 5.078859 2.186546 3.447870 1.097906 8.364767 8.636164 9.536104 9.657515 4.042198 4.798595 6.063803 4.998097 2.475640 4.537713 4.347199 0.000000 9.109001 4.663891 8.953012 4.155188 5.196129 2.188288 2.759344 3.475767 5.311731 6.458923 4.880324 7.626557 6.595548 7.551899 1.096890 3.944893 2.169821 3.454117 9.574893 11.072141 2.543339 4.631242 6.741268 5.967436 6.972198 8.515023 0.000000 11.574493 2.617726 10.531655 4.857145 6.303351 3.465570 4.632289 2.167335 7.314194 6.946641 3.954947 9.130073 8.663012 8.346348 3.942087 1.094397 3.462490 2.185225 11.599569 12.962192 5.599348 7.184575 6.516075 4.600594 9.474001 8.953333 5.038946 0.000000 11.540516 5.329969 11.245628 5.900527 7.208133 3.450682 4.677523 3.938677 7.569549 8.361508 6.098535 9.869818 8.922464 9.603982 2.164355 3.441115 1.095529 2.190379 11.959289 13.453874 4.859565 6.942569 8.406284 7.165298 9.370606 10.491430 2.501671 4.363104 0.000000 12.605062 4.589767 11.920012 6.172077 7.646643 3.943850 5.372815 3.446675 8.371198 8.565881 5.765213 10.498590 9.775034 9.938448 3.440683 2.165286 2.190580 1.095497 12.833578 14.282945 6.008916 7.961756 8.328994 6.655151 10.418260 10.684195 4.349981 2.527549 2.511702 0.000000 3.222528 8.264902 1.023252 6.240274 4.780718 8.593216 7.227702 9.017155 4.518863 3.940377 6.926355 2.076008 3.381092 2.538032 9.711932 10.432399 11.002719 11.330115 2.063741 2.506341 7.106207 5.485121 4.613196 6.509687 3.750830 2.300878 9.645930 10.868785 11.871693 12.399699 0.000000 3.177035 10.634753 2.764525 8.433244 6.958705 10.625929 9.209652 11.245176 6.363965 6.325472 9.303101 4.134977 5.019965 4.966227 11.581186 12.670948 12.936089 13.440577 2.189026 1.105926 8.854126 7.133394 7.056822 8.994405 4.867613 4.776288 11.324945 13.203632 13.702093 14.528369 2.569484 0.000000 2.562915 11.201485 3.369636 8.923491 7.459454 11.025081 9.599855 11.733430 6.593130 7.085940 9.878605 4.671017 5.185935 5.800310 11.903190 13.159653 13.278330 13.862461 2.147983 1.099174 9.159504 7.170371 7.959880 9.633744 4.700839 5.846509 11.570171 13.743982 13.995734 14.955691 3.575093 1.791716 0.000000 3.186045 10.504658 2.755005 8.426127 6.950707 10.721504 9.326248 11.224423 6.357027 6.315909 9.164820 4.126818 5.014066 4.956172 11.765831 12.646259 13.093679 13.500740 2.190113 1.105878 9.085293 7.119063 7.054637 8.740919 4.860598 4.768769 11.596014 13.106724 13.913669 14.579641 2.551662 1.790858 1.792055 0.000000 C17H14N2O 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 0 248.19469999999984 AuxInfo=1/0/N:20,17,18,15,16,9,10,13,14,7,11,19,5,6,4,12,8,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s2s6;s5;s5;s2s4;s3;s9s12;s10s12;s6;s8;s15;s16s17;s1s3;s19;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3402040 0.1165153 0.1084531 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= 57078 LenC2= 9008 LenP2D= 29185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.36D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.551989429206 -839.493311890534 0.058677538672 -839.737253567215 -0.243941676681 -839.778176777761 -0.040923210546 -839.853986096554 -0.075809318793 -839.858715224997 -0.004729128443 -839.859578238408 -0.000863013412 -839.859716405368 -0.000138166960 -839.859739483709 -0.000023078341 -839.859823389212 -0.000083905502 -839.859822574378 0.000000814834 -839.859823691262 -0.000001116884 -839.859823726561 -0.000000035298 -839.859823745533 -0.000000018972 -839.859823749825 -0.000000004292 -839.859823749985 -0.000000000160 -839.859823749996 -0.000000000011 -839.859823750012 -0.000000000016 -839.859823750 18 8.356555511861e+02 -4.576759589762e+03 1.589605415170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789305. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.11D+03 1.84D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.66D+02 1.91D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 8.13D-01 8.91D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 4.07D-04 1.38D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 8.51D-08 2.83D-05. 16 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 9.41D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.73D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.193 -15.496 191.115 -0.585 0.494 91.301 710.134 -33.830 453.797 -0.106 3.251 151.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2337.300S 2018-02-28T18:23:36.000+01:00 -18.74759 -14.05343 -13.99933 -10.01812 -9.96502 -9.94205 -9.93787 -9.92847 -9.92646 -9.92424 -9.92201 -9.92045 -9.91776 -9.91512 -9.91461 -9.91387 -9.91386 -9.91348 -9.90822 -9.90804 -0.96090 -0.87364 -0.86668 -0.78870 -0.77496 -0.74459 -0.70890 -0.68884 -0.68635 -0.67774 -0.65501 -0.59525 -0.59052 -0.57096 -0.55273 -0.54608 -0.52482 -0.49838 -0.47944 -0.46911 -0.46150 -0.43777 -0.42542 -0.41668 -0.41058 -0.40243 -0.39385 -0.38953 -0.38369 -0.37794 -0.36993 -0.36834 -0.36258 -0.35843 -0.35412 -0.34113 -0.32884 -0.31762 -0.31413 -0.30954 -0.30599 -0.28760 -0.26964 -0.23696 -0.23584 -0.21643 -0.21316 -0.20353 -0.19386 -0.08948 -0.06769 -0.04767 -0.04271 -0.02295 -0.00866 0.03622 0.04237 0.07939 0.09361 0.09661 0.09765 0.10428 0.11941 0.12250 0.12558 0.13129 0.13461 0.13566 0.14992 0.15275 0.16117 0.16543 0.17069 0.18233 0.18822 0.19450 0.20161 0.20894 0.21225 0.22112 0.22698 0.23819 0.24264 0.24849 0.25240 0.26068 0.26656 0.27001 0.27376 0.28033 0.28689 0.29684 0.30139 0.30755 0.31283 0.31524 0.32232 0.33067 0.33247 0.34009 0.34208 0.34537 0.35076 0.35560 0.36090 0.36495 0.37104 0.37513 0.38063 0.38912 0.39225 0.39830 0.40342 0.40586 0.41255 0.41759 0.42276 0.43082 0.43571 0.44470 0.45199 0.46500 0.47456 0.48053 0.49208 0.49579 0.50951 0.51970 0.52693 0.54983 0.55621 0.56428 0.56794 0.57967 0.60091 0.61663 0.62447 0.62714 0.63747 0.65071 0.66152 0.66762 0.67414 0.68604 0.71849 0.72996 0.75392 0.75542 0.75712 0.77748 0.79667 0.81995 0.85030 0.86839 0.88048 0.91091 0.91693 0.92003 0.94487 0.94740 0.95553 0.97357 0.98069 0.98956 0.99980 1.03310 1.04086 1.05325 1.06747 1.08211 1.09530 1.13218 1.13733 1.14448 1.18403 1.19861 1.20844 1.22669 1.26341 1.28392 1.29264 1.36992 1.38329 1.40850 1.45191 1.46547 1.50616 1.66417 22.26355 22.39048 22.40763 22.49290 22.54228 22.56589 22.56884 22.59567 22.60149 22.61677 22.63967 22.67643 22.70737 22.71908 22.74818 22.77127 22.78896 31.48136 31.55766 41.53338 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 O N N 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 -0.255102 -0.010076 -0.438807 0.358266 0.358123 0.420660 -0.455323 -0.074544 -0.394064 -0.377918 -0.541235 0.484224 -0.366661 -0.465186 -0.405555 -0.306315 -0.247777 -0.223901 0.213101 -0.799592 0.254618 0.238764 0.242040 0.250878 0.308647 0.219068 0.235962 0.260844 0.229507 0.231666 0.310224 0.237893 0.270434 0.237136 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 O N N C C C C C C C C C C C C C C C C C -0.255102 -0.010076 -0.128583 0.358266 0.358123 0.420660 -0.200705 -0.074544 -0.155300 -0.135878 -0.290356 0.484224 -0.058013 -0.246118 -0.169593 -0.045471 -0.018270 0.007765 0.213101 -0.054129 0.00000 -8.92628552e-01 5.33918818e-01 7.08478402e-01 4.20193448e+02 -1.54958125e+01 1.91115225e+02 -5.84658374e-01 4.94473259e-01 9.13007072e+01 -86.4499 -3.8558 -0.8242 -0.0007 -0.0004 0.0006 6.0162 32.8010 42.0284 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -86.4317 32.7865 42.0265 56.6368 78.3238 88.1340 136.6728 170.9506 185.7065 204.2322 236.9796 298.6138 348.0821 365.7994 370.4361 410.9285 420.9640 459.8395 479.5827 514.2335 518.8144 521.4651 556.0684 583.0757 593.7526 615.4797 637.6068 643.5246 659.9657 691.9859 738.2894 752.7721 764.7815 799.3350 821.5604 827.6314 856.4886 867.0234 875.8085 918.0974 929.3493 934.1159 938.3420 951.4679 969.7910 984.6313 992.6288 995.7386 1004.8617 1016.3684 1030.6382 1039.2630 1118.8728 1128.9728 1164.1004 1197.1333 1205.4917 1220.1058 1230.3617 1254.4730 1267.1176 1302.2416 1308.9658 1339.3237 1363.8905 1371.3815 1376.4034 1392.8042 1417.5005 1429.2048 1447.5837 1453.8124 1467.9370 1482.1810 1498.2876 1516.4033 1555.4576 1583.1807 1596.4639 1619.8829 1627.4792 1635.2791 2987.9532 3072.9662 3110.6291 3114.4358 3120.2862 3128.8209 3137.0574 3137.1536 3138.7195 3150.8901 3154.8961 3170.6398 3195.3987 3519.5202 1.0452 4.9850 5.1077 4.9360 4.4144 4.5986 5.0980 5.3852 3.8145 5.8676 4.8663 5.3495 4.5801 4.0529 4.8799 2.9880 3.8971 4.0222 2.9730 3.6032 6.7642 4.9774 3.0736 2.9048 5.7171 7.5485 6.5000 1.1841 2.8943 6.3354 3.2750 5.0801 1.3949 2.6806 4.6288 1.4381 2.6356 1.9552 1.5470 1.7412 4.8526 3.6679 1.8105 1.3908 1.3923 1.6865 1.3336 1.3303 3.1670 2.2039 1.6619 2.4677 1.7176 1.3787 1.1485 1.1808 1.9514 3.0684 1.7846 2.0174 1.9160 2.0918 1.4184 2.7852 4.7018 2.1158 1.2516 3.0614 4.0030 4.1504 1.2017 2.3693 1.0471 2.7552 2.2430 3.1201 7.1832 4.9213 5.8199 6.1591 6.0792 5.4395 1.0384 1.0984 1.0888 1.0906 1.0875 1.0918 1.0979 1.0891 1.0902 1.0947 1.0948 1.0995 1.0947 1.0764 0.0046 0.0032 0.0053 0.0093 0.0160 0.0210 0.0561 0.0927 0.0775 0.1442 0.1610 0.2811 0.3270 0.3195 0.3945 0.2973 0.4069 0.5011 0.4029 0.5614 1.0727 0.7974 0.5599 0.5819 1.1875 1.6848 1.5569 0.2889 0.7427 1.7874 1.0518 1.6961 0.4807 1.0091 1.8408 0.5804 1.1391 0.8660 0.6991 0.8647 2.4693 1.8857 0.9393 0.7418 0.7715 0.9633 0.7742 0.7771 1.8842 1.3413 1.0401 1.5703 1.2669 1.0354 0.9170 0.9970 1.6708 2.6913 1.5917 1.8705 1.8125 2.0900 1.4318 2.9436 5.1531 2.3444 1.3971 3.4991 4.7389 4.9950 1.4837 2.9505 1.3295 3.5662 2.9667 4.2271 10.2396 7.2676 8.7394 9.5221 9.4869 8.5703 5.4622 6.1110 6.2074 6.2329 6.2382 6.2971 6.3658 6.3152 6.3278 6.4032 6.4205 6.5122 6.5853 7.8559 0.0236 0.0347 9.4415 1.8154 3.5072 0.5615 1.9990 3.8178 0.5090 0.1065 1.9710 1.9652 1.2311 0.8469 5.6067 0.7967 1.9867 4.4616 7.6444 13.4015 1.0670 4.6829 18.9963 2.1185 12.2773 1.2325 0.8467 61.5902 1.3069 5.2788 2.6010 1.6975 53.5785 9.1709 1.4068 55.8199 18.4224 49.9122 1.4891 15.9809 1.5612 18.7689 0.7719 1.5018 7.3841 30.8043 5.2843 0.0928 3.6111 8.7038 7.9929 1.9839 10.1140 12.0710 1.9591 18.0144 1.0224 87.1422 5.6405 0.3024 44.2202 10.7235 26.5214 134.5238 15.0506 60.6461 69.4037 54.2759 34.0590 71.2196 42.2730 19.7934 20.4695 97.0366 134.1205 291.2393 8.6869 70.4689 1.0805 31.3817 51.8501 112.9739 9.3904 15.0869 41.2965 5.8569 2.3291 12.7993 7.1366 8.9731 12.2691 8.9189 24.6811 31.4919 5.2210 13.2002 8 7 7 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 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 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