Gaussian 09 GINC-KIMIK2070 CBGUSER 000185426 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.16009999999983 1 1 AuxInfo=1/0/N:16,18,19,14,10,9,15,13,11,17,12,20,8,6,5,4,7,3,1,2/E:(19,20)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1/rA:34O1O1O1NNN2NNCCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;;s4;s5s9;s4s6;s4s7;s5;s5;s6s12;s11;s13;s14;s17s18;s3s8s17;s9;s9;s10;s10;s13;s14;s15;s16;s16;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10548.inp" -scrdir="/scratch/" chk=000185426.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 000185426 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 16 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 16 17 17 18 18 19 7 7 20 9 11 12 10 13 14 11 15 12 20 33 34 10 21 22 23 24 16 15 17 25 18 26 27 28 29 30 19 20 19 31 32 1.2068 1.2421 1.2165 1.4681 1.4041 1.4274 1.4956 1.3757 1.3817 1.3711 1.374 1.4337 1.3772 1.005 1.0182 1.5499 1.1252 1.1162 1.125 1.1155 1.4705 1.4155 1.4003 1.1094 1.3946 1.117 1.0878 1.1039 1.0993 1.1148 1.3998 1.519 1.4005 1.1018 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 13 11 1 1 2 20 20 33 4 4 4 10 10 21 5 5 5 9 9 23 4 4 6 4 4 7 5 5 17 5 5 18 6 6 12 11 11 11 28 28 29 13 13 19 14 14 19 17 17 18 3 3 8 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 13 14 14 15 2 12 12 33 34 34 10 21 22 21 22 22 9 23 24 23 24 24 6 16 16 7 15 15 17 25 25 18 26 26 12 27 27 28 29 30 29 30 30 19 20 20 19 31 31 18 32 32 8 17 17 128.7129 124.8115 106.4267 119.5548 120.0764 120.3489 107.8577 124.3598 119.3568 116.2747 124.7146 118.9572 116.0558 110.3515 108.6905 109.6231 110.2183 110.9632 106.9076 110.4823 109.0322 110.2401 109.8995 111.2405 105.8238 110.0143 124.6408 125.3417 125.2817 106.1798 128.5385 120.3805 119.4539 120.1578 119.9892 118.6438 121.3624 109.5187 122.9464 127.5342 112.5876 113.6015 110.2022 108.7098 105.2296 105.9744 120.0047 115.4327 124.426 120.5104 119.0048 120.4823 118.7571 121.142 120.0948 122.9823 119.6051 117.4115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 9 9 12 12 9 9 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 11 11 1 1 2 2 33 33 34 34 4 4 4 21 21 21 22 22 22 4 4 4 6 6 6 4 4 7 7 5 5 25 25 5 5 26 26 13 13 20 20 13 13 19 19 14 14 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 15 15 12 12 12 12 20 20 20 20 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 10 21 22 10 21 22 6 16 6 16 7 15 7 15 9 23 24 9 23 24 17 25 17 25 18 26 18 26 4 16 12 27 4 15 4 15 3 17 3 17 5 23 24 5 23 24 5 23 24 28 29 30 28 29 30 6 27 6 27 19 20 19 20 19 31 19 31 18 32 18 32 3 8 3 8 17 32 17 32 -106.045 132.9833 16.4597 76.8516 -44.1201 -160.6438 -177.6614 1.7294 -0.1404 179.2503 -2.4533 177.4504 179.9027 -0.1936 -88.5763 150.5462 34.7848 89.8059 -31.0716 -146.833 178.7348 -0.2488 0.3571 -178.6265 -178.1806 1.0515 0.1886 179.4207 0.4302 -178.9554 -0.5546 179.7296 174.3672 -5.5146 -6.6573 173.4609 -173.7414 5.8791 0.0143 179.6348 -154.2645 -33.9051 82.9561 -34.2086 86.1509 -156.9879 84.0204 -155.6201 -38.7589 -67.5088 56.6093 175.3464 111.7895 -124.0925 -5.3553 0.4628 -179.838 -179.6377 0.0615 -1.0299 -176.9668 177.9465 2.0096 -0.0623 179.3696 -179.2731 0.1588 1.1366 -177.9643 176.6874 -2.4135 30.9106 -148.7233 -144.8234 35.5428 -0.5993 178.5113 179.9772 -0.9122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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= 9445 LenP2D= 30499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.33D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00362 0.00566 0.00949 0.00963 0.01191 0.01298 0.01441 0.01486 0.01541 0.01668 0.01796 0.01958 0.01992 0.02000 0.02014 0.02062 0.02086 0.02124 0.02131 0.02337 0.03919 0.04503 0.04607 0.05080 0.05348 0.05496 0.07141 0.07420 0.07757 0.09100 0.09251 0.10291 0.12620 0.13332 0.14933 0.15728 0.15884 0.15992 0.16000 0.16008 0.16026 0.16034 0.16070 0.16128 0.20802 0.21990 0.22211 0.23016 0.23518 0.23675 0.23969 0.24267 0.24886 0.24994 0.25007 0.25139 0.25404 0.26409 0.27657 0.29612 0.30338 0.31220 0.31563 0.31931 0.32065 0.32191 0.32366 0.32829 0.33237 0.33366 0.33596 0.33798 0.33891 0.34876 0.35076 0.35762 0.37408 0.38761 0.39708 0.42069 0.42629 0.43581 0.44649 0.45294 0.46234 0.46948 0.47656 0.48159 0.48644 0.49428 0.49484 0.67615 0.86034 0.93546 0.98371 RFO step: Lambda=-4.89478303D-08. 1 2 0.00082974 0.00000042 0.00000029 0.00000007 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 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 2.42540 2.49237 2.39452 2.77851 2.64660 2.68215 2.83864 2.58762 2.61255 2.57579 2.61220 2.69064 2.59175 1.92469 1.93130 2.94588 2.08059 2.08320 2.07803 2.08220 2.82478 2.65566 2.66071 2.06769 2.64643 2.06655 2.05466 2.09055 2.08921 2.07876 2.67588 2.87812 2.67403 2.06418 2.06822 2.20097 2.23339 1.84773 2.09215 2.07656 2.11418 1.86077 2.15400 2.06959 2.05955 2.17215 2.05226 2.05699 1.93771 1.90119 1.88547 1.90851 1.93249 1.89772 1.93364 1.87603 1.88809 1.90820 1.94955 1.90668 1.93961 2.17469 2.16870 2.18589 1.85879 2.23842 2.11607 2.07958 2.08750 2.08781 2.03445 2.16089 1.91785 2.13926 2.22604 1.95849 1.96895 1.88005 1.88723 1.88003 1.88585 2.06663 1.99824 2.21777 2.09562 2.07197 2.11560 2.08599 2.12153 2.07552 2.15614 2.07322 2.05381 -1.83159 2.34903 0.29046 1.36751 -0.73506 -2.79362 -3.10147 0.01971 -0.00701 3.11417 -0.05832 3.09623 3.13157 0.00294 -1.69701 2.50228 0.44537 1.41868 -0.66521 -2.72212 3.12889 -0.00355 0.01376 -3.11868 -3.12604 0.00611 -0.01068 3.12147 0.00821 -3.11305 -0.00619 -3.13910 3.06516 -0.09226 -0.08647 3.03930 -3.06373 0.07979 0.01223 -3.12743 -2.78153 -0.71709 1.39536 -0.68331 1.38114 -2.78960 1.40735 -2.81139 -0.69894 -1.13398 1.00300 3.08279 1.98457 -2.16163 -0.08185 0.00196 3.13433 -3.12616 0.00621 -0.00669 -3.11540 3.12570 0.01700 0.00082 -3.14121 -3.13060 0.01055 -0.00303 -3.12554 3.10105 -0.02146 0.18716 -2.95626 -2.91818 0.22158 0.00589 3.12891 -3.13525 -0.01223 0.00002 -0.00005 0.00000 -0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 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0.00027 -0.00012 -0.00024 -0.00018 -0.00030 -0.00009 -0.00006 -0.00003 0.00000 -0.00004 -0.00007 -0.00008 -0.00012 0.00031 0.00044 0.00016 0.00029 -0.00011 -0.00014 -0.00010 -0.00013 0.00005 0.00001 0.00010 0.00005 0.00000 0.00009 0.00007 0.00002 0.00011 0.00080 0.00075 0.00076 0.00083 0.00078 0.00079 0.00017 0.00021 0.00006 0.00010 0.00024 -0.00011 0.00036 0.00000 0.00017 0.00010 0.00014 0.00008 -0.00010 -0.00034 0.00031 0.00007 -0.00143 -0.00140 -0.00182 -0.00180 -0.00010 0.00013 -0.00004 0.00020 0.00000 -0.00006 -0.00001 -0.00004 -0.00005 0.00011 -0.00002 0.00001 -0.00005 -0.00001 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00006 -0.00001 -0.00005 -0.00003 -0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00004 0.00001 -0.00002 -0.00001 0.00006 -0.00011 0.00006 0.00001 -0.00004 0.00003 0.00000 -0.00008 0.00000 0.00007 0.00013 -0.00009 -0.00004 0.00005 0.00002 -0.00002 -0.00011 -0.00003 0.00009 -0.00011 0.00004 0.00000 -0.00007 0.00006 0.00008 -0.00002 -0.00006 0.00008 0.00013 -0.00011 -0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00004 -0.00004 0.00007 -0.00006 0.00000 0.00000 -0.00002 0.00009 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00021 0.00030 0.00019 0.00009 0.00018 0.00007 0.00028 0.00014 0.00037 0.00023 -0.00004 -0.00016 -0.00014 -0.00026 0.00021 0.00034 0.00022 0.00029 0.00041 0.00029 -0.00011 -0.00023 -0.00019 -0.00031 -0.00010 -0.00003 -0.00002 0.00004 -0.00032 -0.00018 0.00015 -0.00002 0.00029 0.00044 0.00017 0.00032 -0.00010 0.00005 -0.00016 -0.00002 0.00014 0.00008 0.00017 0.00012 0.00007 0.00016 0.00015 0.00009 0.00018 0.00085 0.00079 0.00081 0.00069 0.00064 0.00066 0.00008 0.00025 -0.00005 0.00012 0.00024 -0.00009 0.00037 0.00004 0.00016 0.00012 0.00009 0.00005 -0.00009 -0.00033 0.00028 0.00005 -0.00121 -0.00135 -0.00157 -0.00171 -0.00010 0.00012 -0.00006 0.00017 2.42540 2.49231 2.39451 2.77847 2.64655 2.68226 2.83863 2.58763 2.61250 2.57578 2.61216 2.69067 2.59177 1.92470 1.93130 2.94594 2.08058 2.08314 2.07801 2.08216 2.82478 2.65566 2.66068 2.06767 2.64647 2.06652 2.05466 2.09056 2.08923 2.07874 2.67592 2.87816 2.67404 2.06416 2.06821 2.20102 2.23328 1.84779 2.09216 2.07652 2.11422 1.86078 2.15392 2.06959 2.05962 2.17228 2.05216 2.05696 1.93776 1.90121 1.88546 1.90840 1.93245 1.89781 1.93353 1.87608 1.88808 1.90813 1.94961 1.90676 1.93959 2.17462 2.16878 2.18603 1.85868 2.23839 2.11606 2.07954 2.08754 2.08781 2.03449 2.16085 1.91791 2.13920 2.22604 1.95850 1.96893 1.88014 1.88720 1.88002 1.88583 2.06661 1.99823 2.21781 2.09558 2.07197 2.11563 2.08602 2.12151 2.07550 2.15611 2.07324 2.05384 -1.83138 2.34933 0.29065 1.36760 -0.73487 -2.79355 -3.10119 0.01985 -0.00664 3.11440 -0.05836 3.09607 3.13143 0.00267 -1.69680 2.50262 0.44558 1.41897 -0.66479 -2.72183 3.12878 -0.00378 0.01358 -3.11899 -3.12614 0.00607 -0.01070 3.12151 0.00789 -3.11323 -0.00604 -3.13912 3.06544 -0.09182 -0.08630 3.03963 -3.06383 0.07984 0.01207 -3.12745 -2.78140 -0.71701 1.39554 -0.68318 1.38120 -2.78944 1.40750 -2.81130 -0.69875 -1.13313 1.00379 3.08360 1.98526 -2.16100 -0.08119 0.00203 3.13457 -3.12621 0.00633 -0.00646 -3.11549 3.12607 0.01704 0.00099 -3.14109 -3.13051 0.01060 -0.00312 -3.12587 3.10133 -0.02142 0.18595 -2.95762 -2.91975 0.21987 0.00579 3.12903 -3.13530 -0.01206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.005444 0.000830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.962498e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 16 17 17 18 18 19 7 7 20 9 11 12 10 13 14 11 15 12 20 33 34 10 21 22 23 24 16 15 17 25 18 26 27 28 29 30 19 20 19 31 32 1.2835 1.3189 1.2671 1.4703 1.4005 1.4193 1.5021 1.3693 1.3825 1.3631 1.3823 1.4238 1.3715 1.0185 1.022 1.5589 1.101 1.1024 1.0996 1.1019 1.4948 1.4053 1.408 1.0942 1.4004 1.0936 1.0873 1.1063 1.1056 1.1 1.416 1.523 1.415 1.0923 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 9 11 10 10 13 11 1 1 2 20 20 33 4 4 4 10 10 21 5 5 5 9 9 23 4 4 6 4 4 7 5 5 17 5 5 18 6 6 12 11 11 11 28 28 29 13 13 19 14 14 19 17 17 18 3 3 8 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 13 14 14 15 2 12 12 33 34 34 10 21 22 21 22 22 9 23 24 23 24 24 6 16 16 7 15 15 17 25 25 18 26 26 12 27 27 28 29 30 29 30 30 19 20 20 19 31 31 18 32 32 8 17 17 126.1062 127.964 105.8671 119.8714 118.9779 121.1336 106.6143 123.4152 118.5787 118.0035 124.4553 117.5856 117.8571 111.0226 108.93 108.0297 109.3498 110.7234 108.7314 110.7893 107.4888 108.1793 109.3318 111.7011 109.2445 111.1313 124.6003 124.2573 125.2424 106.5009 128.2519 121.2419 119.1514 119.6047 119.6225 116.5652 123.8099 109.8844 122.5707 127.5427 112.2133 112.8124 107.7191 108.1304 107.718 108.0514 118.4093 114.4908 127.0688 120.07 118.715 121.215 119.5183 121.5545 118.9184 123.538 118.787 117.6749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 9 9 12 12 9 9 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 11 11 1 1 2 2 33 33 34 34 4 4 4 21 21 21 22 22 22 4 4 4 6 6 6 4 4 7 7 5 5 25 25 5 5 26 26 13 13 20 20 13 13 19 19 14 14 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 15 15 12 12 12 12 20 20 20 20 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 10 21 22 10 21 22 6 16 6 16 7 15 7 15 9 23 24 9 23 24 17 25 17 25 18 26 18 26 4 16 12 27 4 15 4 15 3 17 3 17 5 23 24 5 23 24 5 23 24 28 29 30 28 29 30 6 27 6 27 19 20 19 20 19 31 19 31 18 32 18 32 3 8 3 8 17 32 17 -104.9424 134.5893 16.6422 78.3526 -42.1156 -160.0628 -177.7012 1.1291 -0.4014 178.4288 -3.3415 177.401 179.4256 0.1682 -97.2317 143.3702 25.5177 81.2846 -38.1135 -155.966 179.272 -0.2033 0.7884 -178.6869 -179.1089 0.3499 -0.612 178.8468 0.4706 -178.3644 -0.3547 -179.8574 175.6205 -5.2862 -4.9542 174.1391 -175.5387 4.5717 0.7008 -179.1887 -159.37 -41.086 79.9485 -39.1507 79.1334 -159.8322 80.6354 -161.0805 -40.0461 -64.9722 57.4676 176.6308 113.7076 -123.8525 -4.6894 0.1121 179.5836 -179.1156 0.3559 -0.3835 -178.4992 179.0895 0.9738 0.0472 -179.9781 -179.3702 0.6045 -0.1736 -179.0804 177.6772 -1.2296 10.7236 -169.3814 -167.1991 12.6958 0.3377 179.2734 -179.6363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.16009999999983 AuxInfo=1/0/N:16,18,19,14,10,9,15,13,11,17,12,20,8,6,5,4,7,3,1,2/E:(19,20)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1/rA:34O1O1O1NNN2NNCCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;;s4;s5s9;s4s6;s4s7;s5;s5;s6s12;s11;s13;s14;s17s18;s3s8s17;s9;s9;s10;s10;s13;s14;s15;s16;s16;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.165955 0.000000 9.233855 7.120407 0.000000 3.609006 2.811610 6.888480 0.000000 5.313243 3.211843 4.145999 3.742735 0.000000 4.225507 4.524977 8.946318 2.273571 5.941609 0.000000 1.206836 1.242112 8.091756 2.541063 4.222740 3.674284 0.000000 9.980106 7.817356 2.280490 8.283728 4.836186 10.459605 8.948905 0.000000 4.292960 2.726556 5.469767 1.468103 2.502256 3.703207 3.094204 6.853293 0.000000 4.636986 2.839050 5.077357 2.477966 1.495580 4.551810 3.479198 6.115200 1.549929 0.000000 4.534599 4.157474 7.624046 1.404058 4.908635 1.371121 3.656760 9.223812 2.589413 3.537907 0.000000 2.282231 2.274889 7.986509 1.427360 4.398930 2.278407 1.433734 9.154688 2.566173 3.267096 2.267643 0.000000 6.642238 4.528259 2.797924 4.671859 1.375698 6.845656 5.522598 3.650101 3.291390 2.481736 5.662423 5.557821 0.000000 4.927317 2.824875 4.946926 4.376553 1.381719 6.546008 4.023002 5.147038 3.313761 2.493420 5.699110 4.639390 2.392182 0.000000 2.909651 3.623187 9.147004 2.273071 5.702965 1.374035 2.566694 10.435541 3.694560 4.433153 2.218873 1.415462 6.803437 6.025696 0.000000 5.972924 5.342243 7.279362 2.545805 5.337747 2.524889 5.025770 9.108128 3.158985 4.045582 1.470530 3.693139 5.763940 6.372146 3.643129 0.000000 7.517550 5.354165 2.369161 5.927581 2.408740 8.152306 6.474027 2.475889 4.513285 3.775701 6.986546 6.709329 1.400333 2.782091 8.021008 7.100670 0.000000 6.035042 3.996163 4.727542 5.686113 2.404253 7.891376 5.233910 4.406221 4.519186 3.776025 7.007190 5.955341 2.773970 1.394615 7.358734 7.597319 2.409770 0.000000 7.260913 5.142619 3.595015 6.364142 2.796275 8.621291 6.358161 3.033128 5.025290 4.291486 7.581596 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5.640558 3.456625 4.095244 3.784873 0.000000 4.245803 4.603889 8.858247 2.279424 5.979956 0.000000 1.283468 1.318906 8.385894 2.524687 4.452238 3.667084 0.000000 10.415653 8.140325 2.325275 8.372260 4.883683 10.486048 9.262554 0.000000 4.419839 2.819930 5.618373 1.470323 2.519695 3.695166 3.146159 6.946961 0.000000 4.817526 2.971304 4.979802 2.497297 1.502146 4.566446 3.583338 6.183556 1.558892 0.000000 4.557607 4.209968 7.532971 1.400522 4.891183 1.363051 3.631066 9.211238 2.559344 3.520945 0.000000 2.328719 2.351645 8.129778 1.419334 4.539423 2.281916 1.423826 9.341670 2.596905 3.337312 2.250096 0.000000 6.981641 4.806831 2.731379 4.741637 1.369307 6.857718 5.767014 3.701909 3.385724 2.486029 5.642373 5.703637 0.000000 5.312159 3.041157 4.981356 4.375545 1.382501 6.602427 4.277645 5.195779 3.237193 2.485956 5.665558 4.781049 2.396640 0.000000 2.909763 3.690140 9.178371 2.263289 5.804696 1.382314 2.545546 10.559768 3.700625 4.475008 2.201402 1.405314 6.888322 6.155448 0.000000 6.024802 5.409336 7.042669 2.563886 5.243547 2.527097 5.025622 8.970274 3.116166 3.999444 1.494809 3.700297 5.651389 6.257476 3.648473 0.000000 7.947894 5.683231 2.404982 6.013348 2.420188 8.190759 6.788229 2.478097 4.604308 3.793571 6.976764 6.899133 1.407985 2.814486 8.151352 6.974443 0.000000 6.485418 4.245098 4.838383 5.708614 2.405507 7.961315 5.536838 4.433401 4.477627 3.776477 6.982750 6.128301 2.783089 1.400428 7.516507 7.471427 2.445790 0.000000 7.725720 5.444796 3.725280 6.421544 2.792884 8.679322 6.684459 3.025867 5.051045 4.294930 7.564153 7.076753 2.425823 2.439135 8.424159 7.793117 1.416015 1.415037 0.000000 9.360251 7.120423 1.267128 7.091462 3.754442 9.161502 8.162364 1.371494 5.684240 4.942193 7.875470 8.123777 2.465761 4.329372 9.295831 7.607855 1.523035 3.895116 2.631476 0.000000 4.181148 2.394890 5.883900 2.103422 2.612428 4.302460 2.958600 6.919064 1.100999 2.186254 3.325190 2.810911 3.580638 2.884787 4.061189 3.995401 4.564494 4.012730 4.738370 5.762536 0.000000 5.418036 3.894599 5.165539 2.092950 2.953819 3.966963 4.167850 6.739262 1.102381 2.204901 2.656907 3.429826 3.397700 3.886873 4.307055 2.657701 4.598680 4.963273 5.268622 5.433441 1.790803 0.000000 4.098714 2.415452 5.888691 2.611108 2.111512 4.493007 2.977784 6.893958 2.185022 1.099648 3.720488 2.982820 3.291192 2.613174 4.134042 4.508013 4.477606 3.979235 4.746588 5.733945 2.642546 3.084463 0.000000 5.630960 3.986374 4.668221 2.942816 2.122098 4.681623 4.428523 6.159015 2.216864 1.101852 3.583559 3.941327 2.579256 3.346638 4.850227 3.742016 3.972554 4.504540 4.760600 4.859091 3.091581 2.459203 1.794999 0.000000 7.438282 5.399705 2.348488 4.745968 2.128823 6.672793 6.186898 3.969974 3.486965 2.673073 5.400333 5.876652 1.094176 3.379906 6.915028 5.152364 2.168359 3.877042 3.420781 2.616326 3.948633 3.235934 3.605503 2.335540 0.000000 4.310707 2.089175 6.019407 4.022299 2.111744 6.148046 3.379048 6.284253 3.178534 2.620944 5.392388 4.116671 3.358112 1.093569 5.504740 6.225710 3.905932 2.204863 3.455106 5.416823 2.717195 4.056916 2.369226 3.630852 4.236928 0.000000 2.838430 4.244345 10.220066 3.323754 6.722989 2.170523 2.960465 11.538597 4.728633 5.425587 3.239809 2.240361 7.865576 6.952267 1.087277 4.632413 9.104011 8.298924 9.292857 10.296012 4.994315 5.380280 4.950438 5.823861 7.937399 6.196558 0.000000 6.429278 5.662487 6.839808 2.951939 5.348017 3.229557 5.392766 8.755932 3.193560 4.316078 2.169941 4.157149 5.645562 6.325319 4.247467 1.106271 6.863213 7.431150 7.676533 7.423087 3.882619 2.468069 4.983410 4.179843 5.165382 6.369642 5.239180 0.000000 6.465739 5.581899 6.266610 2.914700 4.802280 3.290419 5.382030 8.276945 3.120164 3.606510 2.176743 4.162902 5.037785 5.968672 4.297624 1.105565 6.380655 7.141019 7.327036 6.906059 4.139211 2.596725 4.209247 3.077586 4.400281 6.080036 5.304175 1.790891 0.000000 6.601175 6.282708 7.962485 3.424731 6.300316 2.599594 5.734662 9.967101 4.176897 5.005354 2.108420 4.335757 6.692248 7.317180 3.930101 1.100031 8.025521 8.552285 8.875184 8.600689 5.037320 3.755506 5.418817 4.670363 6.132187 7.241379 4.764531 1.781743 1.784949 0.000000 6.573571 4.467575 5.835731 6.360424 3.386653 8.576724 5.786286 5.145997 5.236531 4.635617 7.697673 6.584659 3.874995 2.150411 7.987043 8.312448 3.445173 1.092319 2.190338 4.810605 4.626104 5.813990 4.670084 5.451048 4.968737 2.534239 8.677268 8.265372 8.062602 9.387065 0.000000 8.635667 6.374708 4.148882 7.480143 3.886983 9.746742 7.645875 2.797766 6.101216 5.388907 8.629705 8.107099 3.432418 3.421931 9.469073 8.834451 2.196577 2.167476 1.094457 2.920596 5.720216 6.282042 5.815892 5.839325 4.346701 4.357690 10.321248 8.665632 8.368615 9.919033 2.510511 0.000000 10.420832 8.136656 3.255806 8.709967 5.070720 10.891409 9.331434 1.018500 7.285196 6.477244 9.661073 9.562751 4.069277 5.116239 10.841277 9.558141 2.704780 4.133995 2.751941 2.121068 7.144780 7.207676 7.074677 6.581830 4.556363 6.168523 11.776728 9.365107 8.910010 10.586835 4.669350 2.203271 0.000000 11.347627 9.082622 2.549294 9.134670 5.768784 11.185908 10.171441 1.021998 7.718886 6.990820 9.882606 10.172702 4.511615 6.176979 11.348021 9.514160 3.405351 5.451294 4.043866 2.055145 7.747588 7.408739 7.749377 6.863138 4.593685 7.269100 12.350269 9.266275 8.778835 10.469700 6.159371 3.769262 1.747737 0.000000 0.6730054 0.1609937 0.1318657 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= 220 220 220 220 220 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 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 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= 9417 LenP2D= 30304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.28D-03 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -963.115266357294 -963.045049874168 0.070216483127 -961.118148616552 1.926901257616 -963.157444097828 -2.039295481276 -963.517052360652 -0.359608262824 -963.537156920855 -0.020104560203 -963.560734714004 -0.023577793149 -963.570807131498 -0.010072417494 -963.572716612206 -0.001909480708 -963.572986882409 -0.000270270203 -963.573067534570 -0.000080652162 -963.573081246148 -0.000013711577 -963.573092581673 -0.000011335526 -963.573098996430 -0.000006414757 -963.573141958950 -0.000042962520 -963.573141319926 0.000000639024 -963.573142220605 -0.000000900679 -963.573142167328 0.000000053277 -963.573142256985 -0.000000089657 -963.573142265180 -0.000000008195 -963.573142265439 -0.000000000259 -963.573142265549 -0.000000000109 -963.573142265526 0.000000000022 -963.573142266 23 9.599531280306e+02 -5.249175255175e+03 1.815595372373e+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. -3.93687123e+00 -9.48317086e-03 -9.78435319e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 7 7 7 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 0.073090306 0.075950730 -0.007492533 -0.088421438 0.015033317 0.001196987 0.018447239 -0.061296366 0.031301465 0.003729680 0.006476949 0.000037933 -0.003095330 -0.002136433 -0.003592041 -0.001909578 -0.011017813 0.001322663 0.014793605 -0.079704223 0.006097625 0.000281842 -0.000750191 0.001815713 -0.004681247 -0.000691330 0.016663032 0.009574972 0.000708505 -0.016846788 0.009421023 0.021334959 -0.004401495 0.015248107 -0.016157786 0.001639886 0.005420121 -0.007722548 -0.000111473 0.015283487 0.010328208 -0.005119516 -0.013027424 0.006699387 0.001111214 0.006015190 -0.021263562 0.003623303 -0.007825153 -0.009836441 -0.000198988 0.000274031 0.016300646 0.001115444 -0.008816266 0.006854396 0.000382255 -0.018940620 0.048611457 -0.026888854 0.002310498 -0.010016520 -0.010286414 0.004722008 0.005032361 -0.004724617 -0.010409934 -0.006093810 0.011048891 -0.004144216 0.005779941 0.005588172 0.000971361 0.010585373 -0.000024573 -0.011134768 -0.012686722 0.003036289 0.000169276 -0.000583661 -0.000161708 -0.002996020 0.000827451 0.001264508 -0.004569793 0.000417785 -0.001674571 -0.003753195 0.008984814 -0.000250634 0.002129560 -0.006089730 -0.000502599 0.002234994 -0.001431291 -0.000765848 -0.000355227 0.011506988 -0.007231132 -0.000037091 -0.003954843 0.003028407 0.088421438 0.019664596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -963.596608344251 -963.596650737077 -0.000042392826 -963.596736879787 -0.000086142711 -963.596727547178 0.000009332610 -963.596737164277 -0.000009617100 -963.596737505799 -0.000000341521 -963.596737585291 -0.000000079492 -963.596737618688 -0.000000033398 -963.596737619412 -0.000000000724 -963.596737619606 -0.000000000194 -963.596737619641 -0.000000000035 -963.596737620 11 9.593535222811e+02 -5.215196485235e+03 1.799018229383e+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 O O 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1.15931 0.83092 0.84630 0.68712 1.01229 1.01413 1.03213 0.08464 0.02003 0.37444 1.15990 0.83018 0.90007 0.77929 1.02556 1.00749 0.85705 0.15131 0.07677 0.27266 1.15961 0.83053 0.89091 0.62781 0.94803 0.99360 0.98445 0.05200 0.15937 0.30404 1.15911 0.83130 0.82649 0.73936 0.97283 1.00608 1.16529 0.18173 0.22772 0.50629 1.17428 0.81423 0.73445 0.66393 0.75105 1.00344 0.89299 0.04300 0.22539 0.10529 1.17435 0.81412 0.74241 0.66173 0.75362 0.95533 0.92119 0.03850 0.23462 0.10869 1.17450 0.81416 0.78774 0.26066 0.84823 0.87003 0.79770 0.07696 -0.07850 0.18699 1.17424 0.81425 0.76463 0.22532 0.88726 0.77780 0.93443 -0.06098 -0.07759 0.21318 1.17441 0.81397 0.76994 0.54880 0.87053 0.96579 0.74071 0.04434 0.14791 0.16287 1.17444 0.81404 0.77826 0.50323 1.00937 0.82329 0.73850 0.08903 0.02948 0.17064 1.17440 0.81410 0.77240 0.53307 0.95707 0.85883 0.77215 0.15670 0.10665 0.18222 1.17414 0.81436 0.72413 0.71522 0.95402 0.87002 0.93231 0.23657 0.14643 0.17819 1.17439 0.81389 0.76151 0.48029 0.91086 0.92156 0.76555 -0.08027 -0.19856 0.20141 1.17439 0.81408 0.75968 0.55945 0.89819 0.97727 0.74144 -0.06967 0.13990 0.19891 1.17445 0.81397 0.76383 0.56583 0.95732 0.92327 0.70787 0.13922 -0.02368 0.19441 1.17450 0.81408 0.79157 0.21308 0.86742 0.87365 0.75634 0.07286 0.06630 0.16078 0.50701 0.19055 0.51168 0.23111 0.50601 0.18909 0.51047 0.22985 0.49769 0.16912 0.49668 0.14108 0.50398 0.18695 0.50230 0.24322 0.50496 0.26098 0.49999 0.19615 0.50447 0.20957 0.50975 0.22416 0.49026 0.17240 0.47871 0.14207 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 O O N N N N N 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 -0.150237 -0.299187 -0.241263 -0.213457 -0.061296 -0.060271 0.049664 -0.616199 -0.408057 -0.404557 0.261538 0.347466 -0.239273 -0.130299 -0.327583 -0.745395 0.249389 -0.193635 -0.216485 0.209410 0.302433 0.257204 0.304896 0.259681 0.333198 0.362240 0.309072 0.254477 0.234058 0.303863 0.285966 0.266084 0.337338 0.379220 1.00000 -4.26330445e+00 9.06747684e-02 -2.05180589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.8362 0.2305 -0.5215 10.8512 -50.0935 -109.9066 -111.8839 -23.4647 3.3929 -0.6793 40.5345 -19.2786 -21.2559 -23.4647 3.3929 -0.6793 -448.3817 27.1496 22.7880 -27.3922 66.5499 3.0231 7.6055 8.2968 16.3940 -5.1199 -4849.3226 -1797.4439 -222.1252 -2.6335 -107.7018 -370.8230 90.0347 -95.5727 94.5798 -1682.5411 -1362.9082 -339.5976 32.2315 4.7612 -10.9486 0 -963.5967376 8.019E-9 2.284E-5 30.1363757,-14.3331521,-15.8032236,-17.4454064,2.5225633,-0.5050677 C01 [X(C12H14N5O3)] -4.2918538 0.2605219 -0.0790563 @ 0.000008948 0.000022854 -0.000016636 0.000048214 0.000007125 -0.000008276 -0.000003093 0.000002605 -0.000007214 0.000002748 -0.000115424 0.000045860 0.000002140 0.000016780 0.000023466 0.000009117 0.000034526 0.000008992 -0.000056466 -0.000012014 0.000031465 0.000001892 0.000019384 0.000022001 0.000021936 0.000016307 0.000055797 -0.000008384 -0.000007487 -0.000054731 -0.000005187 0.000015261 -0.000029473 -0.000000900 0.000066338 -0.000035221 -0.000031666 -0.000019299 0.000001430 0.000040033 -0.000036115 -0.000010780 -0.000022814 -0.000036921 0.000009557 0.000011571 0.000004464 -0.000006146 0.000013732 -0.000017371 0.000011034 -0.000022125 0.000030211 -0.000003643 0.000004532 0.000020267 0.000001533 0.000011882 -0.000028148 -0.000013541 -0.000008637 0.000002387 -0.000011369 0.000007969 0.000013507 -0.000019146 0.000002713 -0.000002828 0.000013475 -0.000003973 0.000012308 0.000010835 0.000009466 0.000014104 -0.000008117 -0.000004189 -0.000000123 -0.000000906 0.000003949 -0.000001433 0.000009092 -0.000009232 0.000000835 0.000003042 0.000000136 -0.000004900 -0.000002806 -0.000011157 -0.000001319 0.000012865 0.000003254 -0.000007374 -0.000003477 -0.000000778 -0.000007652 -0.000007316 -0.000015630 0.000006740 -0.000018807 0.000000001 -0.000007595 -0.000002839 262.16009999999983 AuxInfo=1/0/N:16,18,19,14,10,9,15,13,11,17,12,20,8,6,5,4,7,3,1,2/E:(19,20)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1/rA:34O1O1O1NNN2NNCCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;;s4;s5s9;s4s6;s4s7;s5;s5;s6s12;s11;s13;s14;s17s18;s3s8s17;s9;s9;s10;s10;s13;s14;s15;s16;s16;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000185426 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H14N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.16009999999983 1 1 AuxInfo=1/0/N:16,18,19,14,10,9,15,13,11,17,12,20,8,6,5,4,7,3,1,2/E:(19,20)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1/rA:34O1O1O1NNN2NNCCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;;s4;s5s9;s4s6;s4s7;s5;s5;s6s12;s11;s13;s14;s17s18;s3s8s17;s9;s9;s10;s10;s13;s14;s15;s16;s16;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11434.inp" -scrdir="/scratch/" chk=000185426-Freq.chk nprocshared=4 mem=3GB #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 000185426 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 16 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 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| 0.000164 0.000052 0.075049 0.019938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.535437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.2279559940 228 536 228 72 72 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 0 262.16009999999983 AuxInfo=1/0/N:16,18,19,14,10,9,15,13,11,17,12,20,8,6,5,4,7,3,1,2/E:(19,20)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1/rA:34O1O1O1NNN2NNCCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;;s4;s5s9;s4s6;s4s7;s5;s5;s6s12;s11;s13;s14;s17s18;s3s8s17;s9;s9;s10;s10;s13;s14;s15;s16;s16;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291556 0.000000 9.633970 7.484571 0.000000 3.657977 2.863862 6.955734 0.000000 5.640557 3.456625 4.095245 3.784873 0.000000 4.245803 4.603888 8.858247 2.279423 5.979955 0.000000 1.283468 1.318906 8.385894 2.524686 4.452238 3.667084 0.000000 10.415653 8.140326 2.325275 8.372261 4.883684 10.486049 9.262555 0.000000 4.419839 2.819930 5.618373 1.470324 2.519694 3.695166 3.146159 6.946961 0.000000 4.817526 2.971304 4.979803 2.497297 1.502146 4.566446 3.583339 6.183557 1.558891 0.000000 4.557607 4.209969 7.532971 1.400522 4.891183 1.363051 3.631066 9.211238 2.559345 3.520945 0.000000 2.328720 2.351645 8.129778 1.419333 4.539422 2.281915 1.423826 9.341671 2.596905 3.337311 2.250096 0.000000 6.981642 4.806831 2.731379 4.741637 1.369308 6.857718 5.767015 3.701909 3.385724 2.486029 5.642372 5.703637 0.000000 5.312159 3.041157 4.981357 4.375545 1.382501 6.602427 4.277645 5.195780 3.237192 2.485956 5.665558 4.781049 2.396640 0.000000 2.909763 3.690140 9.178372 2.263289 5.804696 1.382315 2.545546 10.559769 3.700626 4.475008 2.201403 1.405314 6.888323 6.155448 0.000000 6.024802 5.409335 7.042669 2.563886 5.243547 2.527097 5.025621 8.970274 3.116166 3.999443 1.494808 3.700296 5.651389 6.257476 3.648473 0.000000 7.947894 5.683232 2.404982 6.013349 2.420188 8.190759 6.788229 2.478097 4.604308 3.793571 6.976764 6.899133 1.407986 2.814487 8.151352 6.974443 0.000000 6.485419 4.245099 4.838383 5.708614 2.405507 7.961315 5.536838 4.433401 4.477627 3.776477 6.982750 6.128301 2.783089 1.400428 7.516507 7.471427 2.445790 0.000000 7.725720 5.444797 3.725281 6.421545 2.792884 8.679323 6.684459 3.025867 5.051045 4.294930 7.564153 7.076753 2.425824 2.439135 8.424160 7.793117 1.416015 1.415037 0.000000 9.360251 7.120423 1.267128 7.091462 3.754442 9.161501 8.162364 1.371494 5.684239 4.942193 7.875470 8.123776 2.465761 4.329372 9.295831 7.607855 1.523035 3.895115 2.631475 0.000000 4.181149 2.394891 5.883900 2.103422 2.612428 4.302460 2.958601 6.919064 1.100999 2.186254 3.325190 2.810911 3.580638 2.884787 4.061190 3.995401 4.564494 4.012730 4.738370 5.762535 0.000000 5.418036 3.894599 5.165539 2.092950 2.953819 3.966963 4.167850 6.739262 1.102382 2.204901 2.656907 3.429825 3.397700 3.886873 4.307056 2.657701 4.598680 4.963273 5.268623 5.433441 1.790803 0.000000 4.098714 2.415452 5.888692 2.611109 2.111512 4.493007 2.977784 6.893959 2.185022 1.099649 3.720488 2.982820 3.291192 2.613174 4.134042 4.508012 4.477606 3.979235 4.746588 5.733945 2.642547 3.084464 0.000000 5.630960 3.986375 4.668222 2.942817 2.122098 4.681623 4.428523 6.159015 2.216864 1.101852 3.583559 3.941327 2.579256 3.346638 4.850228 3.742016 3.972554 4.504540 4.760600 4.859091 3.091580 2.459203 1.795000 0.000000 7.438283 5.399705 2.348489 4.745969 2.128824 6.672793 6.186899 3.969974 3.486965 2.673073 5.400333 5.876652 1.094176 3.379906 6.915028 5.152365 2.168359 3.877042 3.420781 2.616326 3.948633 3.235934 3.605504 2.335540 0.000000 4.310706 2.089175 6.019408 4.022299 2.111743 6.148046 3.379048 6.284254 3.178533 2.620944 5.392388 4.116671 3.358112 1.093569 5.504740 6.225709 3.905932 2.204864 3.455107 5.416822 2.717195 4.056916 2.369225 3.630852 4.236928 0.000000 2.838431 4.244345 10.220067 3.323753 6.722989 2.170523 2.960465 11.538598 4.728634 5.425588 3.239810 2.240361 7.865577 6.952267 1.087277 4.632412 9.104012 8.298925 9.292858 10.296012 4.994316 5.380280 4.950439 5.823862 7.937400 6.196558 0.000000 6.429278 5.662487 6.839808 2.951939 5.348017 3.229557 5.392766 8.755932 3.193559 4.316077 2.169941 4.157148 5.645562 6.325319 4.247467 1.106271 6.863213 7.431149 7.676533 7.423086 3.882618 2.468068 4.983409 4.179842 5.165381 6.369641 5.239180 0.000000 6.465739 5.581899 6.266610 2.914700 4.802280 3.290418 5.382030 8.276946 3.120164 3.606510 2.176742 4.162901 5.037785 5.968672 4.297624 1.105565 6.380655 7.141019 7.327037 6.906059 4.139210 2.596725 4.209247 3.077586 4.400282 6.080035 5.304175 1.790891 0.000000 6.601175 6.282708 7.962485 3.424731 6.300316 2.599594 5.734662 9.967101 4.176897 5.005354 2.108419 4.335756 6.692248 7.317180 3.930101 1.100031 8.025521 8.552285 8.875185 8.600689 5.037320 3.755506 5.418817 4.670363 6.132187 7.241378 4.764530 1.781743 1.784949 0.000000 6.573571 4.467575 5.835731 6.360424 3.386653 8.576724 5.786286 5.145997 5.236530 4.635617 7.697672 6.584659 3.874995 2.150411 7.987043 8.312448 3.445172 1.092318 2.190338 4.810604 4.626104 5.813990 4.670084 5.451048 4.968736 2.534239 8.677268 8.265371 8.062601 9.387064 0.000000 8.635667 6.374708 4.148882 7.480144 3.886983 9.746742 7.645875 2.797765 6.101215 5.388907 8.629705 8.107099 3.432418 3.421932 9.469073 8.834451 2.196577 2.167476 1.094457 2.920595 5.720216 6.282042 5.815892 5.839325 4.346700 4.357690 10.321248 8.665631 8.368615 9.919033 2.510511 0.000000 10.420832 8.136657 3.255806 8.709968 5.070721 10.891409 9.331435 1.018501 7.285196 6.477245 9.661073 9.562751 4.069277 5.116239 10.841278 9.558142 2.704780 4.133995 2.751941 2.121068 7.144780 7.207677 7.074678 6.581830 4.556363 6.168523 11.776729 9.365108 8.910011 10.586836 4.669350 2.203271 0.000000 11.347627 9.082623 2.549294 9.134670 5.768784 11.185909 10.171442 1.021998 7.718886 6.990820 9.882606 10.172702 4.511615 6.176980 11.348022 9.514160 3.405351 5.451294 4.043867 2.055145 7.747588 7.408739 7.749378 6.863138 4.593685 7.269101 12.350269 9.266274 8.778835 10.469700 6.159371 3.769263 1.747738 0.000000 C12H14N5O3(1+) 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 0 262.16009999999983 AuxInfo=1/0/N:16,18,19,14,10,9,15,13,11,17,12,20,8,6,5,4,7,3,1,2/E:(19,20)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1/rA:34O1O1O1NNN2NNCCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;;s4;s5s9;s4s6;s4s7;s5;s5;s6s12;s11;s13;s14;s17s18;s3s8s17;s9;s9;s10;s10;s13;s14;s15;s16;s16;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6730054 0.1609937 0.1318657 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= 9417 LenP2D= 30304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.28D-03 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -963.121903323541 -963.045068624946 0.076834698595 -960.836661142929 2.208407482016 -963.122465669655 -2.285804526726 -963.543831708165 -0.421366038510 -963.558960477558 -0.015128769393 -963.577366957021 -0.018406479463 -963.593311737046 -0.015944780026 -963.595986227173 -0.002674490127 -963.596500339703 -0.000514112530 -963.596664814115 -0.000164474412 -963.596699553065 -0.000034738950 -963.596716665559 -0.000017112494 -963.596722385768 -0.000005720209 -963.596751675487 -0.000029289719 -963.596750723150 0.000000952337 -963.596752019989 -0.000001296839 -963.596751890518 0.000000129471 -963.596752120257 -0.000000229740 -963.596752145996 -0.000000025738 -963.596752146913 -0.000000000917 -963.596752147039 -0.000000000126 -963.596752147061 -0.000000000022 -963.596752147 23 9.593536275534e+02 -5.215196825036e+03 1.799018489342e+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= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789242. 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= 1.12D-14 1.00D-09 XBig12= 7.54D+02 1.82D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 6.14D+02 9.14D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.64D+00 1.03D-01. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 9.26D-04 2.30D-03. 85 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.88D-07 3.79D-05. 12 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.95D-11 3.88D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.96D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.351 2.167 209.318 13.454 5.341 82.447 474.671 16.556 515.196 40.902 21.822 134.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2476.800S 2017-10-10T18:21:59.000+02:00 -18.91353 -18.90879 -18.88162 -14.33136 -14.28147 -14.21307 -14.16795 -14.12186 -10.16110 -10.14401 -10.13942 -10.11936 -10.11697 -10.11666 -10.11391 -10.10939 -10.10901 -10.10566 -10.06388 -10.02550 -1.22200 -1.11637 -1.09641 -1.08792 -1.06286 -0.97752 -0.96704 -0.94538 -0.90474 -0.88867 -0.86229 -0.81299 -0.79728 -0.79002 -0.75427 -0.73444 -0.70797 -0.68055 -0.67311 -0.65513 -0.64649 -0.63830 -0.62602 -0.61314 -0.59640 -0.58893 -0.58471 -0.58229 -0.57496 -0.55923 -0.55650 -0.54558 -0.53481 -0.52648 -0.52050 -0.51413 -0.50601 -0.49563 -0.49161 -0.48785 -0.47532 -0.47053 -0.45342 -0.42898 -0.38644 -0.38024 -0.37558 -0.37393 -0.35517 -0.35473 -0.34838 -0.34096 -0.27553 -0.25191 -0.24860 -0.16612 -0.14882 -0.11478 -0.10535 -0.08853 -0.08823 -0.07185 -0.06524 -0.05437 -0.05175 -0.04266 -0.04052 -0.03413 -0.02464 -0.01195 -0.00831 -0.00346 0.01490 0.01609 0.02695 0.03149 0.03885 0.03980 0.04505 0.04997 0.05046 0.06155 0.07675 0.08143 0.08979 0.09151 0.09984 0.10705 0.11593 0.11998 0.12537 0.13381 0.13863 0.14535 0.15518 0.16079 0.16360 0.16644 0.16770 0.17598 0.18278 0.19459 0.20100 0.20909 0.21412 0.22250 0.22706 0.22937 0.23644 0.24225 0.24593 0.25583 0.26144 0.27176 0.27919 0.28823 0.29890 0.30077 0.32095 0.32857 0.34987 0.35281 0.36608 0.37324 0.38253 0.38935 0.39612 0.41289 0.42342 0.42861 0.43444 0.45836 0.46152 0.47118 0.48398 0.49788 0.50832 0.52179 0.53792 0.57066 0.58262 0.59013 0.59468 0.62288 0.65248 0.65554 0.66475 0.67431 0.69434 0.70601 0.70813 0.73292 0.75391 0.75873 0.76166 0.77007 0.79552 0.80088 0.80465 0.82347 0.83954 0.85154 0.85652 0.87342 0.89357 0.91242 0.91946 0.94308 0.95481 0.98356 1.00568 1.03937 1.05429 1.08262 1.10720 1.11913 1.16516 1.18037 1.20934 1.22747 1.25587 1.29422 1.32328 1.37446 1.40383 1.47882 1.54631 1.66517 22.12324 22.25792 22.29532 22.29874 22.34391 22.37535 22.40698 22.45328 22.48825 22.49779 22.50481 22.54770 31.22552 31.26415 31.31469 31.34159 31.40383 41.34645 41.40868 41.45130 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 O O N N N N N 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 -0.150220 -0.299167 -0.241263 -0.213451 -0.061443 -0.060293 0.049663 -0.616188 -0.408118 -0.404660 0.261578 0.347372 -0.239113 -0.130139 -0.327579 -0.745379 0.249297 -0.193692 -0.216435 0.209413 0.302452 0.257263 0.304925 0.259713 0.333192 0.362236 0.309093 0.254465 0.234051 0.303858 0.285965 0.266053 0.337333 0.379216 1.00000 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 O O N N N N N C C C C C C C C C C C C -0.150220 -0.299167 -0.241263 -0.213451 -0.061443 -0.060293 0.049663 0.100362 0.151597 0.159979 0.261578 0.347372 0.094079 0.232096 -0.018486 0.046996 0.249297 0.092273 0.049618 0.209413 1.00000 -4.27926194e+00 -4.22475066e-01 -6.64876334e-02 2.54351124e+02 2.16716386e+00 2.09318037e+02 1.34537035e+01 5.34061518e+00 8.24469990e+01 -4.4204 0.0007 0.0007 0.0008 4.2366 7.0874 21.1383 32.3765 45.5859 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 21.0906 32.3661 45.5821 54.0471 62.9679 99.6501 109.9793 113.0097 133.9315 157.1860 200.8467 206.2069 234.4222 273.9834 307.9394 328.9035 355.3417 372.7972 389.4226 408.2421 416.9717 455.3763 487.2287 521.6281 539.9922 578.9295 590.4728 596.8282 651.1062 662.7310 671.0891 688.0975 693.5851 713.9044 731.5535 749.0135 773.7232 802.2634 838.8397 884.6005 896.2687 921.3627 952.8458 970.4314 971.3206 1008.2956 1014.2700 1019.2914 1042.9612 1054.8286 1070.9506 1113.7173 1122.5000 1132.0684 1167.5813 1182.7761 1205.3359 1216.3709 1225.8255 1262.8348 1306.4904 1316.3050 1335.0195 1340.6893 1348.7169 1365.1982 1378.7154 1383.6602 1401.7885 1407.4457 1442.2118 1448.3552 1461.9941 1470.5688 1475.6862 1476.3539 1488.5502 1491.1799 1567.7566 1585.7667 1626.9209 1658.1220 2987.1955 3045.8186 3058.8638 3063.9920 3106.5861 3128.8130 3134.0042 3164.4316 3169.3531 3173.1773 3199.2402 3249.6474 3516.9051 3662.1798 6.7577 4.9428 5.5664 8.5429 4.9357 4.2961 5.7278 1.0763 5.4907 4.4989 4.0916 5.3637 5.0118 4.8647 2.9123 2.9159 4.0474 4.6521 4.1558 2.7577 6.1765 1.8179 3.4065 2.0651 4.2471 5.1395 4.4184 4.4287 2.4585 2.1072 4.1764 8.2756 2.4379 5.1506 2.9651 6.0698 2.8336 2.0546 1.5444 1.4447 4.0564 3.4314 1.4954 1.3954 1.6640 1.7362 3.1374 3.9635 1.5377 1.8812 2.2692 2.6676 1.9607 2.2032 2.6009 4.0808 1.3092 1.6169 2.5217 1.8604 4.4192 1.3752 1.3374 3.5510 2.0949 3.5609 3.4478 1.9131 1.2967 2.0696 1.5275 1.3327 4.1555 1.0785 2.1204 1.3655 2.8869 1.4719 4.3630 2.8941 2.9901 2.2990 1.0402 1.0599 1.0603 1.0979 1.1047 1.0961 1.1079 1.0922 1.0958 1.0969 1.0992 1.1002 1.0471 1.1033 0.0018 0.0031 0.0068 0.0147 0.0115 0.0251 0.0408 0.0081 0.0580 0.0655 0.0972 0.1344 0.1623 0.2152 0.1627 0.1858 0.3011 0.3809 0.3713 0.2708 0.6327 0.2221 0.4765 0.3311 0.7297 1.0149 0.9076 0.9294 0.6141 0.5453 1.1082 2.3086 0.6910 1.5466 0.9349 2.0063 0.9994 0.7791 0.6403 0.6661 1.9199 1.7162 0.7999 0.7742 0.9250 1.0400 1.9016 2.4262 0.9855 1.2332 1.5334 1.9495 1.4556 1.6636 2.0891 3.3636 1.1207 1.4095 2.2326 1.7481 4.4443 1.4039 1.4044 3.7606 2.2452 3.9102 3.8613 2.1580 1.5013 2.4155 1.8720 1.6472 5.2332 1.3741 2.7205 1.7536 3.7689 1.9284 6.3182 4.2879 4.6631 3.7242 5.4691 5.7935 5.8452 6.0729 6.2816 6.3220 6.4116 6.4440 6.4849 6.5074 6.6286 6.8454 7.6308 8.7180 7.2718 12.6413 5.3743 1.1912 2.7924 0.7775 1.3648 0.6273 5.0184 2.1344 9.3964 12.7577 0.7918 3.8541 6.2449 2.2709 6.1318 3.9789 6.2372 1.6554 1.0409 36.2890 1.9510 30.1674 6.8208 11.4219 12.5483 1.8386 64.4632 106.4920 0.7585 8.5612 8.3433 3.6475 132.0685 11.6616 1.4669 8.6492 34.5999 19.7156 0.7999 3.7809 6.4785 4.5714 5.1395 0.8715 0.3818 7.3327 5.1643 1.3227 10.7753 38.9917 19.8317 39.1262 186.6290 46.9354 15.8717 11.7352 14.1595 14.3557 152.5304 1.7212 41.9530 318.9031 21.3673 111.5199 40.9483 56.0649 24.7151 48.0727 2.7984 26.4992 197.8737 29.4410 7.4748 12.8276 38.3150 24.4641 11.7953 44.4212 7.2013 309.1443 7.7586 10.4495 4.5880 9.3627 0.4948 0.4777 0.8956 18.2145 81.1869 14.4810 6.7538 9.9990 118.4879 50.5241 8 8 8 7 7 7 7 7 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 0.02 0.00 0.26 0.03 -0.02 0.03 -0.08 -0.02 0.29 0.03 -0.02 -0.04 -0.01 0.02 -0.13 0.01 0.00 0.01 0.02 -0.01 0.13 -0.04 -0.03 0.13 0.04 -0.03 -0.09 0.00 0.01 -0.11 0.02 -0.01 -0.08 0.02 -0.01 0.07 -0.02 0.01 -0.02 0.01 0.05 -0.23 0.01 0.01 0.10 0.03 -0.02 -0.19 -0.03 0.01 -0.01 0.01 0.06 -0.24 -0.01 0.04 -0.13 -0.05 -0.01 0.15 0.07 -0.05 -0.07 0.05 -0.05 -0.13 -0.03 0.01 -0.08 0.00 0.03 -0.13 -0.04 -0.01 0.07 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