Gaussian 09 GINC-KIMIK2023 CBGUSER 000018796 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:17,15,13,14,8,9,16,18,12,11,6,10,5,7,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:32OO1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;s6;s6;s3s4;;s10s11;s8;s9;s13s14;s11;s11;s4s16;s5;s3;s8;s9;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26550.inp" -scrdir="/scratch/" chk=000018796.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018796 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 11 11 11 12 13 13 14 14 15 16 16 17 17 17 18 5 28 7 7 10 20 10 18 6 7 19 8 9 13 21 14 22 12 12 16 17 23 15 24 15 25 26 18 27 29 30 31 32 1.4264 0.9727 1.2277 1.3916 1.4149 1.0169 1.345 1.3519 1.4915 1.5344 1.0968 1.3948 1.395 1.395 1.0865 1.3949 1.0867 1.3788 1.3904 1.3904 1.4909 1.0769 1.3947 1.0861 1.3949 1.0861 1.0861 1.3855 1.0846 1.0953 1.0951 1.0948 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 10 10 1 1 1 6 6 7 5 5 8 2 2 3 6 6 13 6 6 14 3 3 4 12 12 16 10 10 11 8 8 15 9 9 15 13 13 14 11 11 18 11 11 11 29 29 30 4 4 16 1 3 3 3 4 5 5 5 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 17 17 17 18 18 18 28 10 20 20 18 6 7 19 7 19 19 8 9 9 3 5 5 13 21 21 14 22 22 4 12 12 16 17 17 11 23 23 15 24 24 15 25 25 14 26 26 18 27 27 29 30 31 30 31 31 16 32 32 107.3893 127.5706 118.4341 113.995 115.8019 109.5096 108.7927 106.0232 112.2444 109.8463 110.2252 119.9965 120.0037 119.9999 127.3733 121.4617 111.1649 120.0022 121.5697 118.4229 119.9902 120.7674 119.2424 117.9103 116.9479 125.1419 119.7365 120.1577 120.1058 117.3638 126.6511 115.985 119.998 120.0225 119.9792 120.0064 119.9986 119.995 120.0033 120.0007 119.996 117.9031 121.8167 120.2802 111.8171 110.4328 110.1814 107.3717 107.9106 109.0253 124.0529 115.1554 120.7917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 10 10 20 20 7 7 20 20 18 18 10 10 1 1 7 7 19 19 1 1 6 6 19 19 5 5 9 9 5 5 8 8 6 6 21 21 6 6 22 22 3 3 4 4 16 16 17 17 12 12 17 17 12 12 12 16 16 16 8 8 24 24 9 9 25 25 11 11 27 27 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 5 5 5 7 7 7 7 10 10 10 10 10 10 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 6 7 19 2 5 2 5 4 12 4 12 3 12 16 32 8 9 8 9 8 9 2 3 2 3 2 3 13 21 13 21 14 22 14 22 15 24 15 24 15 25 15 25 11 23 11 23 10 23 10 23 18 27 18 27 29 30 31 29 30 31 14 26 14 26 13 26 13 26 4 32 4 32 172.2999 -64.6892 53.8437 -0.0016 -179.8954 -179.7629 0.3433 -179.9938 -0.003 -0.2236 179.7673 179.9999 0.0099 -0.0045 179.9786 30.9657 -149.0499 -89.9755 90.0089 147.0193 -32.9962 -34.9475 144.9535 86.4056 -93.6934 -150.8029 29.0981 179.9989 0.836 0.0145 -179.1484 -179.9935 -0.0002 -0.0091 179.9842 -0.0192 -179.8029 179.1698 -0.6138 0.0085 179.9776 -179.9849 -0.0158 -179.9977 0.0707 -0.0076 -179.9392 -0.0004 179.9386 -179.9952 -0.0563 0.0051 -179.952 179.9999 0.0429 -172.6551 -53.161 67.3404 7.3501 126.8442 -112.6544 0.0186 -179.9385 179.8023 -0.1548 -0.0132 179.9438 -179.9824 -0.0253 -0.0027 -179.9849 179.955 -0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8187 LenP2D= 26721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00685 0.00854 0.01098 0.01398 0.01638 0.01645 0.01673 0.01753 0.02061 0.02117 0.02156 0.02157 0.02158 0.02158 0.02161 0.02162 0.02200 0.02236 0.02245 0.02280 0.02298 0.02309 0.02385 0.03176 0.06002 0.06807 0.07173 0.07302 0.08483 0.12775 0.15390 0.15894 0.15992 0.15996 0.15999 0.15999 0.16000 0.16000 0.16007 0.16015 0.16046 0.16623 0.18658 0.21956 0.21989 0.22166 0.22187 0.22820 0.23514 0.23702 0.24090 0.24684 0.25051 0.25196 0.25748 0.30944 0.33217 0.33654 0.33896 0.34197 0.34241 0.34263 0.35173 0.35212 0.35266 0.35269 0.35292 0.35419 0.35426 0.35602 0.37191 0.40251 0.42215 0.42472 0.43578 0.44776 0.44992 0.45481 0.45786 0.46441 0.46515 0.46976 0.47261 0.48427 0.51562 0.52042 0.53413 0.54533 0.88258 RFO step: Lambda=-1.11528586D-07. 1 2 3 0.00219961 0.00000203 0.00000000 0.00000133 0.00000016 0.00000016 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 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 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 2.73958 1.89504 2.40586 2.59730 2.68341 1.94242 2.58444 2.57099 2.88102 2.95948 2.10456 2.67621 2.67818 2.66692 2.06847 2.67251 2.07596 2.67511 2.67816 2.68121 2.86420 2.06403 2.67573 2.07084 2.67045 2.07032 2.07045 2.66969 2.06855 2.08417 2.08814 2.09044 2.07012 1.85329 2.24867 2.06447 1.96899 2.04243 1.94170 1.87603 1.91761 1.97366 1.90239 1.84994 2.09849 2.09990 2.08461 2.18444 2.07017 2.02795 2.09654 2.07391 2.11232 2.10156 2.09421 2.08698 1.95879 2.16178 2.16261 2.06004 2.10027 2.12286 2.06718 2.08821 2.12778 2.10047 2.09065 2.09205 2.09375 2.09223 2.09714 2.08924 2.09727 2.09659 2.08172 2.10757 2.09390 1.94902 1.93931 1.93363 1.88913 1.88305 1.86664 2.15237 2.01968 2.11113 -2.40021 -0.23070 1.77470 0.04326 -3.05996 -3.04522 0.13474 3.13930 -0.00138 -0.05303 3.08947 -3.14061 0.00007 0.00226 -3.13824 0.65631 -2.50648 -1.45695 1.66345 2.77350 -0.38929 0.22848 -2.94884 2.37849 -0.79883 -1.82148 1.28438 3.10445 -0.06751 -0.01613 3.09509 -3.10027 0.07337 0.02029 -3.08926 0.00002 3.13630 -3.11053 0.02576 -0.00827 -3.13758 3.10141 -0.02790 3.13747 -0.01059 -0.00311 3.13202 0.00376 -3.13122 -3.13280 0.01541 -0.00165 3.13773 3.13484 -0.00896 -3.01456 -0.90337 1.16909 0.13225 2.24344 -1.96728 0.01210 3.14061 -3.12418 0.00434 -0.00796 -3.13648 3.12132 -0.00721 -0.00147 3.13898 -3.14087 -0.00042 -0.00006 -0.00003 0.00004 -0.00001 0.00002 0.00000 0.00007 -0.00002 0.00001 0.00002 0.00004 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00007 0.00006 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00029 -0.00024 0.00007 -0.00004 0.00006 0.00001 0.00026 -0.00006 -0.00003 -0.00010 0.00015 0.00006 -0.00008 -0.00004 0.00000 0.00003 -0.00003 -0.00017 0.00003 -0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00023 -0.00008 0.00025 -0.00019 -0.00012 -0.00021 0.00028 0.00013 0.00033 -0.00020 -0.00034 -0.00018 0.00014 0.00004 -0.00014 0.00006 0.00007 0.00000 -0.00005 0.00005 -0.00005 0.00008 -0.00003 -0.00018 0.00015 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00006 -0.00008 -0.00004 0.00006 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00005 0.00008 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00005 0.00009 0.00001 -0.00010 -0.00092 -0.00044 -0.00062 -0.00096 -0.00084 -0.00040 -0.00028 0.00104 0.00107 0.00052 0.00055 -0.00018 -0.00021 -0.00012 -0.00019 0.00023 0.00053 -0.00022 0.00008 0.00013 0.00043 0.00071 0.00060 0.00087 0.00076 0.00060 0.00048 0.00033 0.00038 0.00003 0.00008 -0.00040 -0.00047 -0.00011 -0.00018 0.00005 0.00000 0.00000 -0.00005 0.00011 0.00001 0.00018 0.00008 0.00038 0.00044 0.00042 0.00048 -0.00028 -0.00035 -0.00024 -0.00030 -0.00002 -0.00004 -0.00006 -0.00008 0.00028 0.00024 0.00030 0.00033 0.00029 0.00035 -0.00005 0.00008 0.00000 0.00013 -0.00003 -0.00015 0.00007 -0.00006 0.00023 0.00031 0.00025 0.00033 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00006 0.00004 -0.00004 0.00003 -0.00001 0.00004 0.00001 -0.00011 0.00014 -0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00004 0.00001 0.00001 0.00008 0.00001 0.00003 0.00001 0.00000 0.00000 0.00018 0.00002 -0.00011 0.00008 0.00006 0.00005 0.00009 -0.00008 0.00003 -0.00005 -0.00005 0.00006 0.00002 -0.00008 0.00001 0.00013 -0.00015 0.00004 0.00008 -0.00012 0.00007 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00006 0.00007 0.00001 0.00025 -0.00027 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00008 -0.00006 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00153 -0.00140 -0.00145 0.00004 0.00034 0.00044 0.00074 0.00051 0.00065 0.00013 0.00027 0.00015 0.00001 -0.00013 0.00000 0.00046 0.00036 0.00028 0.00018 0.00036 0.00026 0.00094 0.00066 0.00109 0.00081 0.00102 0.00074 -0.00005 -0.00004 0.00004 0.00006 0.00023 -0.00007 0.00013 -0.00017 -0.00006 -0.00001 -0.00008 -0.00003 -0.00030 0.00001 0.00000 0.00031 -0.00014 -0.00036 0.00002 -0.00020 0.00006 0.00029 -0.00003 0.00020 -0.00017 -0.00013 -0.00008 -0.00004 0.00069 0.00068 0.00074 0.00060 0.00058 0.00064 -0.00011 -0.00020 -0.00015 -0.00025 0.00028 0.00038 -0.00003 0.00007 0.00021 0.00007 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0.00014 -0.00017 -0.00054 0.00002 -0.00035 -0.00001 -0.00001 -0.00008 -0.00008 -0.00019 0.00002 0.00018 0.00039 0.00024 0.00008 0.00043 0.00028 -0.00022 -0.00006 -0.00026 -0.00011 -0.00019 -0.00017 -0.00014 -0.00012 0.00097 0.00092 0.00104 0.00092 0.00087 0.00099 -0.00015 -0.00013 -0.00015 -0.00012 0.00025 0.00022 0.00004 0.00001 0.00044 0.00039 0.00042 0.00037 2.73928 1.89482 2.40593 2.59729 2.68347 1.94241 2.58470 2.57091 2.88104 2.95938 2.10477 2.67631 2.67806 2.66691 2.06846 2.67258 2.07594 2.67484 2.67833 2.68112 2.86422 2.06401 2.67579 2.07083 2.67040 2.07032 2.07046 2.66982 2.06854 2.08419 2.08813 2.09044 2.07015 1.85369 2.24861 2.06461 1.96888 2.04237 1.94154 1.87641 1.91766 1.97402 1.90215 1.84954 2.09837 2.10006 2.08458 2.18432 2.07036 2.02787 2.09659 2.07394 2.11225 2.10157 2.09425 2.08693 1.95862 2.16194 2.16262 2.06006 2.10019 2.12292 2.06722 2.08852 2.12743 2.10043 2.09074 2.09200 2.09376 2.09225 2.09711 2.08924 2.09728 2.09658 2.08165 2.10772 2.09381 1.94898 1.93930 1.93364 1.88912 1.88301 1.86673 2.15244 2.01970 2.11104 -2.40266 -0.23253 1.77263 0.04234 -3.06047 -3.04518 0.13519 3.14086 0.00035 -0.05238 3.09029 -3.14064 -0.00013 0.00202 -3.13844 0.65699 -2.50560 -1.45689 1.66370 2.77399 -0.38860 0.23013 -2.94759 2.38046 -0.79726 -1.81986 1.28560 3.10472 -0.06717 -0.01606 3.09523 -3.10045 0.07282 0.02031 -3.08960 0.00001 3.13629 -3.11060 0.02567 -0.00846 -3.13756 3.10159 -0.02751 3.13771 -0.01050 -0.00268 3.13230 0.00355 -3.13128 -3.13306 0.01530 -0.00184 3.13756 3.13470 -0.00909 -3.01358 -0.90245 1.17013 0.13318 2.24431 -1.96629 0.01194 3.14049 -3.12433 0.00421 -0.00771 -3.13626 3.12136 -0.00719 -0.00103 3.13937 -3.14045 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.009248 0.002200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.503662e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 11 11 11 12 13 13 14 14 15 16 16 17 17 17 18 5 28 7 7 10 20 10 18 6 7 19 8 9 13 21 14 22 12 12 16 17 23 15 24 15 25 26 18 27 29 30 31 32 1.4497 1.0028 1.2731 1.3744 1.42 1.0279 1.3676 1.3605 1.5246 1.5661 1.1137 1.4162 1.4172 1.4113 1.0946 1.4142 1.0985 1.4156 1.4172 1.4188 1.5157 1.0922 1.4159 1.0958 1.4131 1.0956 1.0956 1.4127 1.0946 1.1029 1.105 1.1062 1.0955 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 7 10 10 1 1 1 6 6 7 5 5 8 2 2 3 6 6 13 6 6 14 3 3 4 12 12 16 10 10 11 8 8 15 9 9 15 13 13 14 11 11 18 11 11 11 29 29 30 4 4 16 1 3 3 3 4 5 5 5 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 17 17 17 18 18 18 28 10 20 20 18 6 7 19 7 19 19 8 9 9 3 5 5 13 21 21 14 22 22 4 12 12 16 17 17 11 23 23 15 24 24 15 25 25 14 26 26 18 27 27 29 30 31 30 31 31 16 32 32 106.1855 128.8395 118.2856 112.8148 117.0229 111.2512 107.4887 109.8709 113.0823 108.999 105.9935 120.2344 120.3151 119.4394 125.1593 118.6123 116.1931 120.1231 118.8264 121.0271 120.4102 119.9894 119.5751 112.2306 123.8608 123.9086 118.0318 120.3363 121.6312 118.4409 119.6455 121.9126 120.3482 119.7856 119.8655 119.9628 119.8762 120.1573 119.7048 120.1649 120.126 119.2736 120.7548 119.9714 111.6708 111.1145 110.7887 108.2391 107.8911 106.9503 123.3218 115.7192 120.959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 28 28 28 10 10 20 20 7 7 20 20 18 18 10 10 1 1 7 7 19 19 1 1 6 6 19 19 5 5 9 9 5 5 8 8 6 6 21 21 6 6 22 22 3 3 4 4 16 16 17 17 12 12 17 17 12 12 12 16 16 16 8 8 24 24 9 9 25 25 11 11 27 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 5 5 5 7 7 7 7 10 10 10 10 10 10 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 6 7 19 2 5 2 5 4 12 4 12 3 12 16 32 8 9 8 9 8 9 2 3 2 3 2 3 13 21 13 21 14 22 14 22 15 24 15 24 15 25 15 25 11 23 11 23 10 23 10 23 18 27 18 27 29 30 31 29 30 31 14 26 14 26 13 26 13 26 4 32 4 -137.5217 -13.218 101.6828 2.4788 -175.323 -174.4782 7.72 179.8688 -0.0792 -3.0382 177.0139 -179.9438 0.0041 0.1297 -179.8081 37.6036 -143.611 -83.477 95.3084 158.9101 -22.3045 13.0907 -168.9564 136.2777 -45.7694 -104.3632 73.5897 177.8718 -3.8683 -0.9243 177.3356 -177.6326 4.2036 1.1625 -177.0013 0.001 179.6968 -178.22 1.4758 -0.4739 -179.7701 177.6975 -1.5987 179.7637 -0.6066 -0.1783 179.4515 0.2155 -179.4054 -179.4961 0.8829 -0.0948 179.7787 179.6129 -0.5136 -172.7213 -51.7594 66.9841 7.5776 128.5395 -112.717 0.6932 179.9439 -179.0024 0.2484 -0.456 -179.7071 178.8382 -0.4128 -0.0842 179.8504 -179.9587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:17,15,13,14,8,9,16,18,12,11,6,10,5,7,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:32OO1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;s6;s6;s3s4;;s10s11;s8;s9;s13s14;s11;s11;s4s16;s5;s3;s8;s9;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.746537 0.000000 3.550877 2.349047 0.000000 5.879684 4.326226 2.364874 0.000000 1.426431 2.414136 2.415103 4.743976 0.000000 2.383300 3.213630 3.253911 5.422708 1.491452 0.000000 2.408145 1.227731 1.391599 3.690612 1.534376 2.512243 0.000000 2.754046 3.590195 4.350153 6.548591 2.500024 1.394839 3.338517 0.000000 3.627359 4.236092 3.559531 5.324556 2.500271 1.395022 3.339043 2.416089 0.000000 4.827542 3.003124 1.414941 1.344978 3.794902 4.556963 2.517894 5.551236 4.757963 0.000000 6.558919 4.096446 3.647143 2.795337 5.778721 6.499057 4.280846 7.207687 6.838500 2.365744 0.000000 5.184399 2.779243 2.381477 2.417638 4.395953 5.156129 2.891053 5.885296 5.594227 1.378813 1.390414 0.000000 4.119043 4.803109 5.417025 7.437154 3.781942 2.416081 4.562800 1.394980 2.789883 6.537730 8.136049 6.884818 0.000000 4.747407 5.303074 4.805127 6.385682 3.781944 2.416000 4.563002 2.789668 1.394872 5.878973 7.810707 6.637556 2.415900 0.000000 4.943908 5.539354 5.605827 7.365843 4.281209 2.789757 5.065103 2.415915 2.416083 6.679284 8.409531 7.218603 1.394706 1.394889 0.000000 7.409862 5.173830 4.128744 2.417655 6.479957 7.172617 5.089984 8.043746 7.280372 2.713889 1.390421 2.405069 8.917376 8.235259 9.004177 0.000000 7.343271 4.705769 4.879219 4.286237 6.752595 7.448425 5.218264 7.948917 7.936171 3.742836 1.490900 2.497774 8.854363 8.842743 9.268238 2.497130 0.000000 7.067282 5.210871 3.581379 1.351906 5.995170 6.662337 4.799709 7.706518 6.576467 2.284616 2.378244 2.728531 8.559322 7.557782 8.492598 1.385528 3.753231 0.000000 2.025186 3.249967 2.499256 4.589219 1.096803 2.130288 2.172760 3.342753 2.644609 3.888876 6.079250 4.750294 4.501789 4.010638 4.766671 6.585990 7.199425 5.906663 0.000000 3.752699 3.219683 1.016905 2.471704 2.488352 3.213385 2.078042 4.498867 3.201459 2.050950 4.413069 3.267457 5.484459 4.481960 5.477428 4.643683 5.744324 3.814805 2.172143 0.000000 2.476314 3.357252 4.657639 6.938596 2.733975 2.170948 3.424875 1.086535 3.411014 5.809899 7.265563 5.943685 2.137615 3.875845 3.389613 8.239837 7.852700 8.044737 3.698933 4.971901 0.000000 3.998549 4.501911 3.234684 4.704269 2.720385 2.162891 3.417938 3.406001 1.086726 4.370665 6.597061 5.416553 3.876539 2.146541 3.395715 6.854612 7.831061 5.987355 2.471186 2.607050 4.319902 0.000000 4.735235 2.092700 2.692348 3.416587 4.169860 4.924751 2.644827 5.437108 5.597767 2.198516 2.098800 1.076876 6.477317 6.612557 7.002481 3.353248 2.630901 3.804054 4.732114 3.694557 5.326515 5.614888 0.000000 4.760906 5.409617 6.327261 8.366342 4.652854 3.400410 5.365253 2.154429 3.875941 7.399934 8.828182 7.606308 1.086061 3.399962 2.153721 9.696245 9.411312 9.440687 5.444996 6.480872 2.455613 4.962589 7.090632 0.000000 5.707005 6.185570 5.377681 6.645608 4.652760 3.400252 5.366239 3.875748 2.154092 6.342580 8.290883 7.206348 3.400058 1.086080 2.154070 8.557975 9.393731 7.774494 4.712514 4.923207 4.961892 2.468772 7.310738 4.296751 0.000000 5.996464 6.543398 6.613915 8.254308 5.367311 3.875859 6.115010 3.400187 3.400269 7.622395 9.274128 8.139243 2.153984 2.154099 1.086102 9.839209 10.096667 9.334038 5.831855 6.470684 4.282238 4.290459 7.930052 2.480458 2.480832 0.000000 8.473109 6.179566 5.212729 3.385720 7.562367 8.238714 6.159811 9.083881 8.318583 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-98.6693 6.6304 -1.2440 1.9246 6.4131 -6.5934 0.1803 6.6304 -1.2440 1.9246 73.7546 -13.3497 14.9820 -5.1204 -22.4521 -62.6327 -13.1332 15.4329 9.1205 -0.8596 -5779.3717 -1027.6540 -670.2965 -33.8623 122.4899 21.0362 45.2048 8.9856 40.9498 -1135.2118 -1119.6017 -266.7615 -26.6757 25.4742 -1.4246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:17,15,13,14,8,9,16,18,12,11,6,10,5,7,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:32OO1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;s6;s6;s3s4;;s10s11;s8;s9;s13s14;s11;s11;s4s16;s5;s3;s8;s9;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640105 0.000000 3.685679 2.350571 0.000000 5.998328 4.321156 2.314366 0.000000 1.449725 2.446035 2.498379 4.763862 0.000000 2.455246 3.629608 2.958118 4.899235 1.524571 0.000000 2.432885 1.273124 1.374431 3.646353 1.566089 2.578583 0.000000 2.887581 4.157386 3.809944 5.627561 2.550347 1.416188 3.362173 0.000000 3.692047 4.680900 3.376755 4.850016 2.552270 1.417231 3.470366 2.446853 0.000000 4.947569 2.999172 1.420000 1.367629 3.877591 4.332024 2.520602 5.042862 4.646992 0.000000 6.808012 4.317236 3.766529 2.855688 6.015106 6.646534 4.481680 7.189818 7.074322 2.433806 0.000000 5.392525 2.941692 2.502076 2.456513 4.618106 5.329303 3.072501 5.911049 5.870053 1.415609 1.417223 0.000000 4.266019 5.472280 4.771004 6.214127 3.847463 2.450172 4.604999 1.411273 2.821124 5.889353 8.044834 6.873120 0.000000 4.852024 5.882554 4.434573 5.519305 3.853917 2.457171 4.687621 2.829301 1.414232 5.554572 7.941295 6.838209 2.446402 0.000000 5.085311 6.216042 5.034710 6.163709 4.361471 2.837411 5.154564 2.452722 2.448117 6.114765 8.389353 7.289987 1.415937 1.413141 0.000000 7.621692 5.332852 4.173780 2.441011 6.628149 7.030487 5.202302 7.614862 7.202585 2.758223 1.418837 2.431383 8.284294 7.905813 8.417133 0.000000 7.640321 5.017408 5.045562 4.371318 7.062562 7.838812 5.499968 8.300794 8.407749 3.831346 1.515667 2.544722 9.229215 9.325069 9.704668 2.562418 0.000000 7.231243 5.289017 3.570488 1.360509 6.059950 6.240408 4.823749 6.894319 6.190886 2.326407 2.443196 2.775743 7.429744 6.780794 7.374796 1.412740 3.847192 0.000000 2.107029 3.025278 2.840705 4.937663 1.113687 2.161046 2.157324 3.430947 2.644764 4.163825 6.312944 4.962021 4.595945 4.048813 4.846693 6.853671 7.388231 6.228034 0.000000 3.976768 3.241963 1.027882 2.358317 2.605735 2.592120 2.069907 3.549755 2.617206 2.050578 4.483335 3.361855 4.298680 3.569581 4.307826 4.614143 5.865651 3.717460 2.828682 0.000000 2.572389 3.857864 4.110094 6.053172 2.736246 2.167610 3.387698 1.094586 3.432180 5.271071 7.200986 5.902823 2.186843 3.923392 3.450340 7.800913 8.155163 7.260668 3.760462 4.112446 0.000000 4.016648 4.824772 3.393857 4.727246 2.761278 2.184435 3.597582 3.443610 1.098550 4.599454 7.012317 5.848328 3.919082 2.177262 3.440428 7.088036 8.364324 6.047362 2.408262 2.613220 4.338952 0.000000 4.854396 2.237976 2.756681 3.425814 4.349109 5.269486 2.801135 5.783754 6.031226 2.174054 2.199560 1.092237 6.888775 7.098746 7.478761 3.439963 2.786353 3.866495 4.761816 3.755183 5.597180 6.061626 0.000000 4.923199 6.114906 5.614706 6.991530 4.723353 3.441577 5.393347 2.174639 3.916910 6.644788 8.651618 7.523403 1.095840 3.439166 2.179695 8.921244 9.759723 8.135878 5.557745 5.228904 2.519988 5.014707 7.492566 0.000000 5.803821 6.754497 5.098827 5.864105 4.728779 3.447713 5.515111 3.924799 2.178049 6.109405 8.478405 7.464627 3.441311 1.095566 2.180086 8.287833 9.918480 7.057107 4.737120 4.139179 5.018732 2.502315 7.830485 4.347073 0.000000 6.149885 7.264999 6.006174 6.907841 5.457057 3.933043 6.210706 3.444968 3.441917 6.992980 9.209864 8.186324 2.182744 2.179808 1.095635 9.134909 10.542295 8.042408 5.922060 5.239025 4.357347 4.345545 8.433318 2.512179 2.513438 0.000000 8.704955 6.369282 5.265785 3.416909 7.722608 8.106519 6.290628 8.662729 8.239322 3.852068 2.190827 3.434735 9.280487 8.884971 9.382131 1.094632 2.795476 2.176958 7.933731 5.671752 8.843912 8.109259 4.367848 9.883916 9.215037 10.048325 0.000000 1.002811 1.988779 3.648444 5.916965 1.979348 3.189324 2.279765 3.548695 4.451629 4.723163 6.299449 4.909026 4.956077 5.642269 5.851596 7.256232 6.977564 7.048400 2.622179 4.182261 3.055100 4.722786 4.216037 5.539190 6.599331 6.916445 8.314024 0.000000 8.695210 6.087657 5.921109 4.891226 8.060468 8.753472 6.499842 9.195003 9.242360 4.610907 2.179037 3.463636 10.040039 10.082470 10.455432 2.677366 1.102897 4.083287 8.374823 6.659263 9.087896 9.188909 3.851285 10.547560 10.617815 11.236664 2.455725 8.055950 0.000000 7.447232 4.841755 5.224747 4.880301 7.038291 7.807764 5.486852 8.104462 8.533065 4.161689 2.173684 2.812876 9.046850 9.432297 9.667624 3.337332 1.104996 4.520532 7.502569 6.104803 7.827605 8.613910 2.745742 9.476010 10.120017 10.503687 3.635224 6.719578 1.788928 0.000000 7.663683 5.045249 5.317943 4.869978 7.154691 8.104175 5.631833 8.681284 8.686149 4.218285 2.170511 2.909015 9.714900 9.719324 10.194161 3.244860 1.106213 4.450855 7.360996 6.187037 8.514764 8.542013 2.932026 10.303718 10.308695 11.090929 3.488590 6.949878 1.785973 1.776925 0.000000 8.081975 6.298284 4.398723 2.084359 6.832732 6.849713 5.721384 7.502802 6.605243 3.301714 3.445097 3.870688 7.878527 7.027280 7.652924 2.188176 4.745983 1.095460 6.946377 4.335354 7.974430 6.426142 4.960728 8.584097 7.151780 8.209648 2.523130 7.982106 4.798554 5.459848 5.361113 0.000000 0.7670934 0.2187839 0.1853441 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= 201 201 201 201 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8201 LenP2D= 26688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.00D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.440398508622 -800.372474109228 0.067924399394 -800.666981806991 -0.294507697762 -800.722109305449 -0.055127498458 -800.790750612964 -0.068641307515 -800.793929711864 -0.003179098900 -800.794186925364 -0.000257213500 -800.794247537487 -0.000060612123 -800.794256476873 -0.000008939386 -800.794166963155 0.000089513718 -800.794167011320 -0.000000048165 -800.794167252305 -0.000000240985 -800.794167405346 -0.000000153041 -800.794167433244 -0.000000027898 -800.794167435553 -0.000000002309 -800.794167435611 -0.000000000058 -800.794167435686 -0.000000000075 -800.794167435649 0.000000000037 -800.794167436 18 7.981026907492e+02 -4.309427205227e+03 1.489472457178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.59639321e-01 -4.73218382e-01 2.49204599e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019645018 0.015054715 -0.005492291 0.012123844 0.032992393 -0.028287167 0.006399735 -0.007438130 0.003793056 -0.007155917 -0.007831306 0.008813285 0.000553511 -0.000068914 0.011755042 0.002282510 0.003957444 0.002938516 -0.008691850 -0.034763902 0.025318934 -0.002764458 0.012897714 -0.009026702 0.002757830 -0.007453414 0.003547100 -0.030568262 0.010686216 0.004142691 0.012559081 0.007104138 -0.011650515 0.023581897 0.012933153 -0.019414847 -0.004744404 0.003753170 -0.005567111 -0.000034877 -0.011685258 0.001022309 -0.009204407 -0.006754504 -0.007543820 0.010638381 -0.006306713 0.000115522 0.004451803 0.002387389 -0.006039996 0.000467674 -0.017379246 0.012972228 0.005124033 -0.014226565 0.005373361 -0.003010212 -0.003817655 0.004531571 0.003434465 0.004942304 0.004444990 0.003858419 -0.003199862 0.005666795 -0.013037145 0.003717176 0.002639399 -0.003567805 0.003537937 -0.004049873 -0.000684577 -0.006494528 0.000754320 -0.004597187 -0.003545086 -0.003614769 0.005777562 -0.001121333 -0.001982249 0.008184546 0.013305685 0.008040467 0.004985535 -0.001211656 -0.001043443 -0.003304815 0.004419523 -0.004939999 0.000373271 0.007852236 -0.000124963 0.003456837 -0.006243121 0.002908157 0.034763902 0.010347888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.824264834906 -800.824292955053 -0.000028120147 -800.824292239827 0.000000715226 -800.824293202913 -0.000000963085 -800.824293255679 -0.000000052767 -800.824293271458 -0.000000015779 -800.824293272191 -0.000000000734 -800.824293272206 -0.000000000015 -800.824293272191 0.000000000015 -800.824293272 9 7.969119989803e+02 -4.286429280861e+03 1.478519712628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85944 0.94335 0.92493 1.14717 0.95455 1.34049 0.41239 0.22375 0.52269 1.13252 0.85920 0.97057 0.87169 1.22774 1.07816 1.07092 0.41441 0.26129 0.40409 1.15914 0.83106 0.82750 0.73276 0.99289 1.00526 1.13104 0.17745 0.09284 0.42593 1.15972 0.83037 0.88405 0.74463 1.04228 1.01605 0.87782 0.16141 0.08186 0.28190 1.17437 0.81395 0.73414 0.65926 0.85020 0.78234 0.94270 0.06988 0.03823 0.23732 1.17439 0.81398 0.75503 0.39361 0.82077 0.89509 0.87348 0.08930 -0.16707 -0.12146 1.17455 0.81408 0.78917 0.28555 0.89463 0.83584 0.74677 0.08715 0.09617 0.14008 1.17439 0.81402 0.75324 0.56207 0.80834 0.93939 0.86247 0.15493 0.19014 0.11888 1.17438 0.81408 0.74876 0.55670 0.82258 0.90384 0.89181 0.23543 0.07755 0.22782 1.17439 0.81414 0.77462 0.26587 0.83777 0.90562 0.81030 0.01377 0.06475 0.18128 1.17447 0.81402 0.76336 0.38111 0.89881 0.91784 0.73916 -0.14762 -0.17238 0.16975 1.17431 0.81401 0.74766 0.57187 0.89258 0.95426 0.79127 0.00998 0.23459 0.21306 1.17442 0.81414 0.75681 0.52544 0.81390 0.90074 0.88713 0.18777 -0.01964 0.17456 1.17442 0.81416 0.75624 0.52171 0.80680 0.92229 0.87332 0.14151 0.15813 0.05333 1.17443 0.81417 0.75617 0.53480 0.81757 0.91054 0.87246 0.20333 0.06769 0.08510 1.17437 0.81407 0.75105 0.55278 0.92068 0.90968 0.79268 0.18776 -0.01098 0.24947 1.17418 0.81431 0.72325 0.73608 0.90075 0.90756 0.92756 0.19237 0.19809 0.22378 1.17444 0.81417 0.76961 0.49084 0.85515 0.96512 0.75902 0.13832 0.15687 0.21234 0.51068 0.24963 0.48107 0.15576 0.51157 0.22320 0.51520 0.23997 0.50408 0.19035 0.51558 0.25591 0.51578 0.25393 0.51556 0.25332 0.51391 0.24985 0.46706 0.16143 0.51061 0.26367 0.50679 0.25269 0.50579 0.25196 0.51620 0.24310 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.461102 -0.290592 -0.375860 -0.080094 -0.302389 0.472880 0.136021 -0.377870 -0.452942 0.157494 0.461490 -0.403590 -0.215283 -0.221899 -0.236259 -0.341562 -0.797939 -0.335873 0.239688 0.363176 0.265230 0.244831 0.305570 0.228519 0.230292 0.231121 0.236249 0.371516 0.225716 0.240517 0.242249 0.240695 0.00000 1.13463886e+00 -8.62394743e-01 -4.23812300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8840 -2.1920 -1.0772 3.7792 -91.5309 -106.5317 -102.8046 9.4814 1.6033 -4.2561 8.7581 -6.2426 -2.5156 9.4814 1.6033 -4.2561 114.8205 -30.4114 20.1019 8.6678 -35.3726 -57.4027 -7.8265 -5.0053 -5.1036 12.2803 -5572.7009 -1352.2224 -550.3646 -26.5935 293.0889 -119.6245 -117.9809 283.0709 -116.9615 -1129.0076 -1047.3021 -331.5587 -38.5858 88.6884 -29.5513 0 -800.8242933 6.082E-9 3.378E-5 6.5114623,-4.6412119,-1.8702504,7.0491688,1.1920053,-3.1642983 C01 [X(C14H14N2O2)] 1.1346389 -0.8623947 -0.4238123 @ 0.000026004 -0.000058707 0.000000041 0.000054185 0.000020557 -0.000012010 -0.000014063 -0.000006844 0.000037851 0.000020305 -0.000074645 -0.000023666 -0.000014673 0.000096948 -0.000078448 0.000011536 -0.000050041 0.000061499 -0.000031627 -0.000029064 0.000002814 -0.000002302 0.000002428 -0.000006790 -0.000016831 0.000053908 0.000005406 0.000056796 0.000130065 -0.000040043 0.000057282 -0.000039094 -0.000015852 -0.000132603 -0.000053058 0.000051687 -0.000000284 0.000032726 -0.000013531 -0.000003529 -0.000012856 -0.000027403 0.000004758 -0.000021207 0.000021782 0.000034606 0.000054429 -0.000007709 -0.000011459 0.000018642 0.000001794 -0.000052947 -0.000010977 0.000022150 0.000016981 -0.000014885 0.000033143 0.000003206 0.000000622 -0.000000702 -0.000003207 -0.000002776 -0.000007381 0.000006333 -0.000002305 -0.000005751 0.000032087 0.000006147 -0.000012170 -0.000000939 -0.000005659 0.000000050 -0.000004208 -0.000000140 0.000001825 -0.000007317 0.000000325 0.000003900 -0.000007338 -0.000011525 -0.000007758 -0.000034524 -0.000003496 0.000020164 0.000001637 -0.000003065 -0.000007939 -0.000001363 -0.000002644 -0.000000169 0.000007889 -0.000009003 0.000000461 0.000005608 -0.000004810 0.000002756 228.16199999999986 AuxInfo=1/0/N:17,15,13,14,8,9,16,18,12,11,6,10,5,7,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:32OO1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;s6;s6;s3s4;;s10s11;s8;s9;s13s14;s11;s11;s4s16;s5;s3;s8;s9;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000018796 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:17,15,13,14,8,9,16,18,12,11,6,10,5,7,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:32OO1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;s6;s6;s3s4;;s10s11;s8;s9;s13s14;s11;s11;s4s16;s5;s3;s8;s9;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27386.inp" -scrdir="/scratch/" chk=000018796-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 000018796 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000166 0.000048 0.074186 0.016241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.123812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.1732630633 208 488 208 64 64 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 32 32 32 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 0 228.16199999999986 AuxInfo=1/0/N:17,15,13,14,8,9,16,18,12,11,6,10,5,7,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:32OO1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;s6;s6;s3s4;;s10s11;s8;s9;s13s14;s11;s11;s4s16;s5;s3;s8;s9;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640104 0.000000 3.685679 2.350572 0.000000 5.998328 4.321156 2.314366 0.000000 1.449725 2.446035 2.498379 4.763862 0.000000 2.455246 3.629608 2.958118 4.899235 1.524571 0.000000 2.432885 1.273125 1.374431 3.646353 1.566089 2.578582 0.000000 2.887581 4.157386 3.809944 5.627561 2.550347 1.416188 3.362173 0.000000 3.692047 4.680900 3.376755 4.850016 2.552270 1.417232 3.470366 2.446853 0.000000 4.947570 2.999173 1.420001 1.367628 3.877592 4.332025 2.520603 5.042863 4.646993 0.000000 6.808012 4.317237 3.766530 2.855688 6.015107 6.646534 4.481680 7.189819 7.074323 2.433806 0.000000 5.392525 2.941693 2.502076 2.456512 4.618107 5.329302 3.072501 5.911049 5.870053 1.415609 1.417223 0.000000 4.266019 5.472280 4.771003 6.214128 3.847463 2.450172 4.604998 1.411274 2.821124 5.889354 8.044835 6.873120 0.000000 4.852024 5.882554 4.434573 5.519305 3.853917 2.457172 4.687620 2.829301 1.414231 5.554572 7.941296 6.838208 2.446402 0.000000 5.085311 6.216042 5.034709 6.163709 4.361471 2.837411 5.154563 2.452722 2.448117 6.114764 8.389353 7.289987 1.415937 1.413140 0.000000 7.621692 5.332852 4.173780 2.441011 6.628149 7.030487 5.202302 7.614862 7.202585 2.758222 1.418837 2.431383 8.284295 7.905813 8.417133 0.000000 7.640321 5.017409 5.045562 4.371318 7.062562 7.838812 5.499968 8.300795 8.407749 3.831346 1.515667 2.544722 9.229216 9.325069 9.704668 2.562418 0.000000 7.231244 5.289018 3.570489 1.360509 6.059951 6.240408 4.823750 6.894319 6.190886 2.326406 2.443196 2.775743 7.429745 6.780794 7.374796 1.412740 3.847192 0.000000 2.107029 3.025277 2.840704 4.937663 1.113687 2.161046 2.157324 3.430947 2.644764 4.163825 6.312944 4.962021 4.595946 4.048813 4.846693 6.853671 7.388231 6.228035 0.000000 3.976768 3.241963 1.027882 2.358318 2.605735 2.592120 2.069906 3.549755 2.617206 2.050578 4.483335 3.361855 4.298679 3.569580 4.307825 4.614143 5.865651 3.717461 2.828681 0.000000 2.572390 3.857864 4.110094 6.053172 2.736246 2.167609 3.387697 1.094585 3.432180 5.271071 7.200986 5.902822 2.186844 3.923392 3.450339 7.800912 8.155163 7.260668 3.760462 4.112445 0.000000 4.016648 4.824772 3.393856 4.727246 2.761278 2.184435 3.597582 3.443610 1.098550 4.599454 7.012317 5.848328 3.919081 2.177262 3.440428 7.088036 8.364324 6.047362 2.408263 2.613219 4.338952 0.000000 4.854395 2.237977 2.756681 3.425814 4.349109 5.269486 2.801135 5.783754 6.031226 2.174054 2.199560 1.092237 6.888775 7.098746 7.478761 3.439963 2.786354 3.866495 4.761816 3.755183 5.597179 6.061626 0.000000 4.923199 6.114906 5.614706 6.991530 4.723353 3.441577 5.393346 2.174639 3.916910 6.644788 8.651618 7.523402 1.095841 3.439166 2.179695 8.921244 9.759723 8.135878 5.557745 5.228903 2.519987 5.014707 7.492566 0.000000 5.803821 6.754497 5.098827 5.864106 4.728779 3.447714 5.515111 3.924799 2.178049 6.109406 8.478405 7.464627 3.441310 1.095566 2.180086 8.287833 9.918481 7.057107 4.737120 4.139179 5.018732 2.502315 7.830484 4.347073 0.000000 6.149885 7.264999 6.006174 6.907842 5.457058 3.933044 6.210706 3.444968 3.441917 6.992981 9.209864 8.186324 2.182744 2.179808 1.095635 9.134909 10.542296 8.042408 5.922060 5.239025 4.357347 4.345545 8.433318 2.512179 2.513437 0.000000 8.704956 6.369283 5.265785 3.416909 7.722608 8.106519 6.290628 8.662729 8.239323 3.852068 2.190827 3.434734 9.280488 8.884971 9.382131 1.094632 2.795476 2.176958 7.933731 5.671752 8.843911 8.109259 4.367848 9.883916 9.215038 10.048325 0.000000 1.002811 1.988778 3.648444 5.916965 1.979347 3.189324 2.279765 3.548695 4.451629 4.723163 6.299449 4.909026 4.956077 5.642269 5.851596 7.256231 6.977564 7.048401 2.622178 4.182260 3.055100 4.722786 4.216037 5.539190 6.599330 6.916445 8.314024 0.000000 8.695210 6.087658 5.921110 4.891225 8.060468 8.753472 6.499843 9.195003 9.242360 4.610907 2.179037 3.463636 10.040040 10.082470 10.455432 2.677366 1.102897 4.083287 8.374823 6.659263 9.087895 9.188909 3.851286 10.547560 10.617815 11.236664 2.455725 8.055950 0.000000 7.447233 4.841755 5.224747 4.880301 7.038292 7.807764 5.486853 8.104462 8.533065 4.161689 2.173684 2.812877 9.046851 9.432297 9.667624 3.337332 1.104996 4.520532 7.502569 6.104804 7.827605 8.613910 2.745742 9.476009 10.120017 10.503687 3.635223 6.719578 1.788927 0.000000 7.663683 5.045250 5.317943 4.869977 7.154691 8.104175 5.631834 8.681284 8.686149 4.218285 2.170510 2.909015 9.714900 9.719324 10.194161 3.244860 1.106212 4.450854 7.360996 6.187037 8.514764 8.542013 2.932027 10.303717 10.308695 11.090929 3.488590 6.949878 1.785973 1.776925 0.000000 8.081976 6.298285 4.398723 2.084359 6.832732 6.849714 5.721384 7.502802 6.605243 3.301713 3.445097 3.870687 7.878527 7.027280 7.652925 2.188176 4.745983 1.095460 6.946377 4.335355 7.974430 6.426142 4.960728 8.584097 7.151780 8.209649 2.523130 7.982106 4.798554 5.459848 5.361112 0.000000 C14H14N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:17,15,13,14,8,9,16,18,12,11,6,10,5,7,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:32OO1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;s6;s6;s3s4;;s10s11;s8;s9;s13s14;s11;s11;s4s16;s5;s3;s8;s9;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7670934 0.2187839 0.1853441 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8201 LenP2D= 26688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.00D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.503193315582 -800.426382469206 0.076810846376 -800.707771735426 -0.281389266220 -800.729209277462 -0.021437542036 -800.818404887738 -0.089195610276 -800.823750233167 -0.005345345428 -800.824166496670 -0.000416263504 -800.824257614159 -0.000091117489 -800.824274064170 -0.000016450011 -800.824251427250 0.000022636920 -800.824251462515 -0.000000035265 -800.824251696347 -0.000000233832 -800.824251832306 -0.000000135959 -800.824251854750 -0.000000022444 -800.824251856385 -0.000000001635 -800.824251856448 -0.000000000062 -800.824251856460 -0.000000000012 -800.824251856 17 7.969122612823e+02 -4.286429782272e+03 1.478520006070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811845. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 3.91D+02 9.80D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.08D+02 2.02D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 3.59D-01 5.52D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 1.94D-04 1.13D-03. 74 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 3.56D-08 2.03D-05. 10 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 5.08D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.34D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.036 -8.129 180.103 2.330 12.582 117.908 329.828 -23.516 386.648 3.632 45.273 227.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2002.500S 2017-04-25T03:51:55.000+02:00 -18.76757 -18.75470 -14.05781 -14.00934 -10.02535 -9.99237 -9.97272 -9.94720 -9.94273 -9.92402 -9.91913 -9.91739 -9.91566 -9.91450 -9.91266 -9.91220 -9.90863 -9.90607 -0.98246 -0.92680 -0.90519 -0.85243 -0.78481 -0.75609 -0.71857 -0.69534 -0.68113 -0.65521 -0.64249 -0.60178 -0.56886 -0.55465 -0.54379 -0.53124 -0.49850 -0.47478 -0.46148 -0.44849 -0.44594 -0.44180 -0.42178 -0.40429 -0.40311 -0.39460 -0.38978 -0.37977 -0.37557 -0.36939 -0.36308 -0.35169 -0.34522 -0.33451 -0.33052 -0.31432 -0.30638 -0.28795 -0.28468 -0.25400 -0.24981 -0.23429 -0.23272 -0.22509 -0.21954 -0.21153 -0.07489 -0.06508 -0.04769 -0.04615 -0.01918 0.06021 0.07276 0.07817 0.08758 0.09323 0.09521 0.09832 0.11129 0.12553 0.12830 0.13308 0.13873 0.14272 0.14975 0.15613 0.15848 0.16226 0.16732 0.17473 0.18202 0.19105 0.20525 0.20966 0.21741 0.22148 0.23415 0.23928 0.25459 0.25669 0.26864 0.27243 0.27682 0.27935 0.28673 0.28944 0.30684 0.31003 0.31889 0.33228 0.33381 0.34018 0.34177 0.34860 0.35343 0.35516 0.36606 0.37530 0.37894 0.38194 0.38764 0.38988 0.40117 0.40495 0.40623 0.40975 0.42211 0.42776 0.42921 0.44121 0.46584 0.47434 0.47917 0.48348 0.49468 0.50301 0.52431 0.54581 0.55446 0.57692 0.58388 0.60975 0.61174 0.61893 0.62827 0.62977 0.64321 0.64949 0.65805 0.66347 0.70278 0.71287 0.71948 0.74215 0.78102 0.80857 0.81404 0.84681 0.86513 0.87631 0.89002 0.89546 0.90856 0.91544 0.91916 0.94173 0.95986 0.96722 0.98489 0.99861 1.02282 1.04692 1.05476 1.06186 1.08042 1.08823 1.10334 1.13395 1.15358 1.16575 1.19627 1.22494 1.26706 1.29662 1.31485 1.33923 1.36161 1.40758 1.48787 1.51260 1.66187 1.77011 22.28584 22.33050 22.44263 22.50089 22.53333 22.54345 22.54990 22.61515 22.61969 22.64590 22.65770 22.67799 22.73614 22.76985 31.47152 31.54356 41.51104 41.55565 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.461063 -0.290711 -0.375910 -0.080183 -0.302531 0.473166 0.136327 -0.378078 -0.453072 0.157609 0.461494 -0.403724 -0.215218 -0.221927 -0.236248 -0.341579 -0.797952 -0.335755 0.239665 0.363185 0.265288 0.244850 0.305576 0.228502 0.230296 0.231118 0.236210 0.371516 0.225708 0.240512 0.242245 0.240681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.089547 -0.290711 -0.012725 -0.080183 -0.062866 0.473166 0.136327 -0.112790 -0.208222 0.157609 0.461494 -0.098148 0.013283 0.008369 -0.005130 -0.105369 -0.089486 -0.095073 0.00000 -1.11399902e+00 -9.81177259e-01 8.51984332e-02 2.14035681e+02 -8.12934556e+00 1.80102797e+02 2.33024934e+00 1.25819759e+01 1.17907948e+02 -34.4192 -9.1222 -8.1701 -0.0007 -0.0005 -0.0002 3.6505 23.3931 32.3893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.3588 23.3098 32.3220 42.4120 76.2577 88.9599 112.0133 191.9100 195.8756 210.4079 243.1708 287.0725 308.1119 349.3795 394.0032 397.8184 403.2217 448.2429 487.7620 511.0749 533.4844 543.6758 592.0183 607.8749 616.2897 641.1264 705.1762 735.3938 743.6775 757.0320 776.0667 798.5162 835.1303 835.4648 858.2037 909.9520 928.2466 934.4435 935.0580 963.1180 970.0527 979.7616 989.2356 998.9760 1011.3860 1023.4941 1034.5993 1050.4755 1086.8097 1108.5555 1156.3935 1172.5982 1179.0465 1187.3877 1198.3441 1207.8140 1268.1848 1285.9956 1299.8937 1329.4882 1332.7183 1369.7331 1387.7071 1399.2309 1431.0068 1440.8762 1442.1764 1467.3071 1470.7136 1481.8775 1513.6508 1563.3636 1594.5267 1598.2539 1603.7300 1613.2189 2924.9105 2985.3255 3066.5974 3095.8341 3105.1311 3129.1230 3135.2899 3142.4351 3157.5677 3160.9125 3168.5943 3180.0785 3375.4103 3464.3275 1.0279 4.6002 4.4233 4.5796 7.0577 6.0652 5.1600 4.8293 4.7787 3.7764 4.7374 4.8054 5.1483 5.3808 5.8585 4.0149 2.8426 2.8293 1.7892 5.6282 2.4393 2.8208 3.7456 6.3847 6.5769 5.1272 1.9246 1.9692 2.2957 5.6439 1.6284 3.3938 1.5128 2.7969 1.2699 3.1411 2.7069 1.6625 1.5498 1.4039 5.9337 1.3823 6.0237 1.3389 1.6698 2.5316 3.3423 1.5823 1.6902 1.5610 2.0119 1.0956 1.4251 1.3703 1.5746 1.7285 2.2584 1.4010 1.5282 2.1052 1.9073 1.6075 5.9393 1.2213 4.1045 2.1465 2.2170 1.0847 1.0868 2.3175 2.2125 5.5368 6.1169 5.0077 8.8511 6.2414 1.0818 1.0376 1.0969 1.0995 1.0887 1.0861 1.0882 1.0916 1.0957 1.0976 1.1002 1.0940 1.0638 1.0761 0.0007 0.0015 0.0027 0.0049 0.0242 0.0283 0.0381 0.1048 0.1080 0.0985 0.1651 0.2333 0.2880 0.3870 0.5358 0.3744 0.2723 0.3349 0.2508 0.8661 0.4090 0.4912 0.7735 1.3900 1.4718 1.2417 0.5639 0.6275 0.7480 1.9057 0.5779 1.2750 0.6216 1.1502 0.5510 1.5324 1.3742 0.8553 0.7984 0.7673 3.2898 0.7818 3.4731 0.7873 1.0063 1.5625 2.1078 1.0288 1.1762 1.1302 1.5851 0.8876 1.1672 1.1383 1.3322 1.4856 2.1400 1.3651 1.5214 2.1924 1.9960 1.7769 6.7388 1.4088 4.9521 2.6256 2.7168 1.3760 1.3851 2.9984 2.9866 7.9732 9.1632 7.5367 13.4124 9.5702 5.4527 5.4484 6.0773 6.2084 6.1845 6.2657 6.3025 6.3511 6.4362 6.4612 6.5080 6.5184 7.1413 7.6092 0.7227 0.7801 0.2935 0.0662 0.7625 1.1267 1.9725 5.5452 7.3525 0.6287 2.1690 7.5633 3.4231 36.6361 9.1452 1.0295 0.1862 12.6152 35.9396 3.8962 80.7399 32.2940 2.0511 8.8961 1.8958 7.6276 49.5284 36.7914 32.5688 3.3274 35.6933 13.6138 42.2262 11.6086 1.4085 24.2998 6.6529 24.1224 22.5340 0.9524 1.3451 0.7025 0.4064 1.4853 2.8927 17.3962 61.6689 17.9200 10.2640 4.8200 5.9020 6.3722 51.9447 50.8656 5.9223 8.7097 23.5105 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