Gaussian 09 GINC-KIMIK2068 CBGUSER 000281620 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.12139999999988 0 1 AuxInfo=1/0/N:17,16,13,15,14,7,8,9,10,12,11,6,5,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:34OOOO1O1NCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s4s6;s3s5s9;s1;s2;s3;s14;s15;s7;s7;s8;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26590.inp" -scrdir="/scratch/" chk=000281620.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 000281620 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 13 11 14 12 15 11 12 7 8 11 9 18 19 10 20 21 10 12 22 23 24 16 25 26 17 27 28 29 30 31 32 33 34 1.3468 1.4556 1.376 1.4676 1.3883 1.4604 1.2152 1.2102 1.5099 1.5009 1.4136 1.5142 1.113 1.1119 1.5171 1.1136 1.1153 1.3615 1.454 1.1009 1.0928 1.0933 1.5129 1.1044 1.1061 1.5153 1.1048 1.105 1.1015 1.0964 1.0977 1.0955 1.1009 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 11 12 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 10 1 1 8 2 2 4 3 3 5 1 1 1 22 22 23 2 2 2 16 16 25 3 3 3 17 17 27 14 14 14 29 29 30 15 15 15 32 32 33 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 15 8 11 11 9 18 19 18 19 19 10 20 21 20 21 21 10 12 12 8 9 9 4 6 6 5 9 9 22 23 24 23 24 24 16 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.4505 116.6035 117.5548 108.7489 119.7605 115.4072 104.6959 107.8834 112.5235 111.5803 112.3348 107.7788 103.7264 112.4055 107.82 113.8086 111.7325 107.2573 109.9731 121.0679 128.9587 124.9176 123.0787 112.0032 124.2977 109.8386 125.591 120.8711 108.6484 130.4776 101.1109 110.545 110.4193 110.849 110.7729 112.5787 109.9971 108.5196 100.0564 112.8523 113.4984 111.0796 109.8994 108.65 100.853 112.5239 113.2572 110.9581 111.0981 111.4944 111.7048 107.3999 107.1524 107.7668 111.5531 110.9371 111.5238 107.544 107.9671 107.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 18 18 19 19 6 6 20 20 21 21 7 7 12 12 7 7 10 10 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 13 13 13 11 11 14 14 14 12 12 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 9 22 23 24 4 6 16 25 26 5 9 17 27 28 9 18 19 9 18 19 10 20 21 10 20 21 2 4 2 4 10 12 10 12 10 12 1 9 1 9 1 9 1 8 1 8 3 5 3 5 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -1.6848 178.5943 179.5264 62.0783 -63.1648 -1.7243 172.5598 76.3876 -47.5124 -163.9122 1.8952 -178.658 78.1171 -45.3972 -162.0825 -9.2265 109.732 -131.5076 126.4999 -114.5416 4.2189 8.7007 132.0807 -109.9119 -129.1625 -5.7826 112.2248 28.2912 -157.5158 161.2518 -24.5553 6.171 -174.0128 -110.2608 69.5554 128.5751 -51.6087 175.2777 -4.9746 52.8226 -127.4297 -68.842 110.9057 178.9851 -0.768 -0.8124 179.4344 1.7583 -178.866 -178.4639 0.9119 -68.9739 171.2625 50.6169 52.3693 -67.3942 171.9602 179.8739 60.1104 -60.5352 171.5213 -68.6021 50.7041 -67.2609 52.6157 171.9219 59.5877 179.4643 -61.2295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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= 9316 NPrTT= 47379 LenC2= 8223 LenP2D= 26383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.49D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00489 0.00584 0.00616 0.00729 0.00808 0.00922 0.01005 0.01241 0.01357 0.01532 0.01637 0.01848 0.01981 0.02349 0.04176 0.05075 0.05077 0.05565 0.05596 0.05622 0.05690 0.05795 0.05805 0.05846 0.06200 0.06588 0.07003 0.07101 0.08249 0.08352 0.08669 0.09324 0.09922 0.10637 0.11598 0.11650 0.13784 0.13813 0.15690 0.15984 0.16000 0.16001 0.16001 0.16007 0.16014 0.16076 0.16551 0.21765 0.22104 0.23431 0.24167 0.24372 0.24808 0.24984 0.25000 0.25002 0.25035 0.25074 0.25186 0.26085 0.28800 0.29440 0.30630 0.30823 0.31076 0.31387 0.31865 0.32051 0.32196 0.32478 0.32537 0.33020 0.33135 0.33163 0.33199 0.33498 0.33570 0.33591 0.33950 0.34012 0.34101 0.34194 0.34448 0.34519 0.36377 0.36887 0.37554 0.39713 0.47598 0.48446 0.50352 0.54783 0.56579 0.88641 0.99284 RFO step: Lambda=-4.86961570D-07. 1 2 3 0.00163434 0.00000147 0.00000000 0.00000400 0.00000392 0.00000392 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.59755 2.79082 2.65865 2.81765 2.68029 2.81706 2.38821 2.37525 2.81137 2.77928 2.59151 2.87398 2.08902 2.08864 2.87874 2.09662 2.09766 2.59948 2.76571 2.07624 2.08872 2.08858 2.89359 2.08672 2.08283 2.89559 2.08707 2.08300 2.08444 2.09038 2.08611 2.09033 2.08405 2.08613 2.06016 2.01050 2.02210 1.98473 2.19983 2.09834 1.78350 1.94150 1.94208 1.96652 1.96454 1.86719 1.77416 1.94763 1.94469 1.97031 1.96551 1.86341 1.92763 2.14072 2.21484 2.14816 2.18034 1.95453 2.17693 1.92848 2.17774 2.14204 1.90492 2.23620 1.82651 1.94447 1.93370 1.91629 1.91724 1.92344 1.93794 1.89530 1.80684 1.94046 1.95546 1.92280 1.93459 1.89640 1.81159 1.93841 1.95476 1.92354 1.93069 1.91605 1.93572 1.88818 1.90314 1.88892 1.91723 1.93041 1.93526 1.88882 1.88934 1.90168 -0.12237 3.03936 3.05791 0.98817 -1.15987 0.04130 -3.10832 1.49423 -0.64438 -2.68760 0.02415 -3.12408 1.49971 -0.63492 -2.68188 -0.01977 2.08278 -2.12027 -3.13571 -1.03316 1.04698 0.01975 2.12425 -2.07775 3.13733 -1.04135 1.03984 -0.00295 3.13061 -3.11736 0.01620 0.01132 -3.12922 -2.07374 1.06890 2.09611 -1.04444 -3.13564 -0.01186 1.05902 -2.10038 -1.05288 2.07091 3.12367 0.00028 -0.01902 3.14077 0.00672 3.14122 -3.13365 0.00085 -1.14586 3.05480 0.96819 0.96638 -1.11615 3.08043 3.12647 1.04393 -1.04267 3.05973 -1.13956 0.97214 -1.11350 0.97040 3.08211 1.04551 3.12940 -1.04207 -0.00002 0.00002 -0.00004 -0.00004 -0.00005 -0.00004 0.00014 -0.00008 -0.00016 -0.00011 -0.00039 -0.00003 0.00009 -0.00004 -0.00006 -0.00004 0.00008 -0.00009 -0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00002 -0.00005 0.00006 -0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00006 -0.00007 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00003 0.00002 0.00004 0.00018 0.00006 -0.00020 -0.00017 -0.00069 -0.00008 0.00013 -0.00005 -0.00005 -0.00006 0.00010 -0.00004 -0.00015 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 -0.00003 -0.00003 -0.00003 -0.00011 -0.00012 0.00011 -0.00008 -0.00009 -0.00006 0.00023 -0.00007 -0.00037 0.00025 0.00003 -0.00009 -0.00015 0.00032 0.00042 -0.00053 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00016 -0.00016 0.00000 -0.00008 0.00009 0.00000 0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00006 -0.00009 -0.00006 -0.00002 -0.00004 0.00007 0.00013 0.00000 -0.00004 -0.00006 -0.00004 0.00005 0.00009 -0.00007 -0.00006 0.00002 0.00003 0.00008 0.00000 -0.00009 -0.00003 -0.00002 0.00005 -0.00001 0.00011 0.00010 0.00016 -0.00001 -0.00003 0.00001 0.00047 0.00067 0.00034 0.00048 0.00037 0.00029 0.00004 0.00025 0.00032 0.00027 -0.00036 -0.00072 -0.00058 -0.00129 -0.00164 -0.00151 0.00046 0.00084 0.00099 0.00133 0.00170 0.00186 0.00060 0.00080 -0.00039 -0.00019 0.00009 0.00007 0.00003 0.00001 0.00009 0.00007 -0.00035 -0.00040 -0.00032 -0.00037 -0.00027 -0.00032 0.00015 0.00020 0.00017 0.00021 -0.00019 -0.00045 -0.00021 -0.00047 0.00000 0.00004 0.00007 -0.00016 -0.00011 -0.00009 0.00003 0.00008 0.00010 0.00007 0.00006 0.00016 0.00000 -0.00002 0.00008 0.00012 0.00010 0.00020 -0.00003 0.00002 -0.00004 -0.00003 -0.00006 -0.00012 0.00006 -0.00008 -0.00024 -0.00011 -0.00002 0.00005 0.00013 -0.00009 -0.00007 -0.00006 0.00011 -0.00011 -0.00011 -0.00002 -0.00003 0.00000 -0.00005 0.00002 -0.00003 -0.00005 0.00004 -0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00033 0.00004 -0.00008 0.00002 0.00001 -0.00002 0.00000 -0.00011 -0.00005 0.00016 0.00009 -0.00008 0.00003 0.00015 -0.00009 -0.00007 0.00011 -0.00013 0.00000 -0.00005 0.00005 0.00017 -0.00014 -0.00005 -0.00014 0.00012 0.00001 0.00000 -0.00008 0.00008 -0.00012 0.00031 -0.00020 -0.00011 -0.00002 0.00013 -0.00004 -0.00007 0.00010 -0.00007 -0.00003 0.00011 0.00007 -0.00002 -0.00014 -0.00001 0.00002 0.00009 -0.00009 0.00020 0.00000 -0.00003 -0.00004 -0.00004 -0.00009 0.00006 -0.00003 0.00006 -0.00004 0.00003 0.00077 0.00158 -0.00169 -0.00165 -0.00189 0.00011 0.00020 -0.00061 -0.00045 -0.00060 0.00065 0.00061 -0.00176 -0.00177 -0.00179 0.00036 0.00049 0.00029 -0.00039 -0.00026 -0.00046 -0.00010 -0.00009 -0.00021 0.00060 0.00061 0.00050 0.00003 0.00011 -0.00077 -0.00068 -0.00051 -0.00040 -0.00045 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0.00006 0.00017 -0.00017 0.00014 0.00002 0.00000 0.00004 -0.00004 -0.00018 0.00002 -0.00005 0.00012 -0.00005 0.00014 0.00088 0.00173 -0.00170 -0.00168 -0.00188 0.00058 0.00086 -0.00027 0.00004 -0.00023 0.00094 0.00066 -0.00151 -0.00145 -0.00152 0.00000 -0.00022 -0.00029 -0.00168 -0.00190 -0.00197 0.00036 0.00075 0.00078 0.00193 0.00232 0.00235 0.00063 0.00091 -0.00116 -0.00087 -0.00042 -0.00033 -0.00043 -0.00034 -0.00044 -0.00035 0.00012 -0.00064 -0.00002 -0.00078 0.00017 -0.00059 -0.00008 0.00068 -0.00018 0.00059 0.00054 0.00023 0.00064 0.00034 -0.00026 -0.00024 -0.00030 -0.00058 -0.00057 -0.00062 -0.00032 -0.00030 -0.00036 -0.00052 -0.00047 -0.00031 -0.00059 -0.00054 -0.00038 -0.00035 -0.00031 -0.00015 2.59756 2.79088 2.65859 2.81759 2.68025 2.81698 2.38845 2.37524 2.81093 2.77901 2.59080 2.87395 2.08928 2.08850 2.87861 2.09650 2.09786 2.59934 2.76545 2.07621 2.08868 2.08856 2.89356 2.08671 2.08280 2.89553 2.08711 2.08300 2.08444 2.09043 2.08608 2.09031 2.08401 2.08612 2.06047 2.01043 2.02190 1.98489 2.19979 2.09826 1.78344 1.94162 1.94196 1.96631 1.96486 1.86713 1.77411 1.94763 1.94492 1.97066 1.96508 1.86331 1.92762 2.14071 2.21486 2.14833 2.18021 1.95449 2.17695 1.92845 2.17776 2.14196 1.90492 2.23628 1.82642 1.94483 1.93350 1.91616 1.91722 1.92351 1.93782 1.89518 1.80692 1.94035 1.95551 1.92304 1.93466 1.89634 1.81138 1.93836 1.95482 1.92371 1.93052 1.91620 1.93574 1.88818 1.90319 1.88889 1.91705 1.93043 1.93521 1.88894 1.88929 1.90182 -0.12149 3.04109 3.05621 0.98649 -1.16175 0.04188 -3.10745 1.49396 -0.64434 -2.68783 0.02509 -3.12342 1.49819 -0.63637 -2.68339 -0.01977 2.08256 -2.12056 -3.13739 -1.03506 1.04501 0.02011 2.12500 -2.07696 3.13927 -1.03903 1.04219 -0.00232 3.13153 -3.11851 0.01533 0.01090 -3.12955 -2.07416 1.06857 2.09567 -1.04479 -3.13552 -0.01249 1.05900 -2.10116 -1.05271 2.07032 3.12359 0.00096 -0.01920 3.14136 0.00726 3.14145 -3.13300 0.00119 -1.14612 3.05455 0.96789 0.96580 -1.11672 3.07981 3.12615 1.04363 -1.04303 3.05921 -1.14004 0.97183 -1.11408 0.96986 3.08173 1.04516 3.12909 -1.04222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000044 0.005286 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.012016e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 13 11 14 12 15 11 12 7 8 11 9 18 19 10 20 21 10 12 22 23 24 16 25 26 17 27 28 29 30 31 32 33 34 1.3746 1.4768 1.4069 1.491 1.4183 1.4907 1.2638 1.2569 1.4877 1.4707 1.3714 1.5208 1.1055 1.1053 1.5234 1.1095 1.11 1.3756 1.4636 1.0987 1.1053 1.1052 1.5312 1.1042 1.1022 1.5323 1.1044 1.1023 1.103 1.1062 1.1039 1.1062 1.1028 1.1039 -DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 11 12 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 10 1 1 8 2 2 4 3 3 5 1 1 1 22 22 23 2 2 2 16 16 25 3 3 3 17 17 27 14 14 14 29 29 30 15 15 15 32 32 33 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 15 8 11 11 9 18 19 18 19 19 10 20 21 20 21 21 10 12 12 8 9 9 4 6 6 5 9 9 22 23 24 23 24 24 16 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.0387 115.193 115.8578 113.7166 126.0411 120.2262 102.1871 111.2399 111.273 112.6733 112.5596 106.9821 101.6521 111.5911 111.4223 112.8902 112.6153 106.7656 110.4451 122.654 126.9009 123.0806 124.9244 111.9863 124.7289 110.4938 124.7756 122.7301 109.1438 128.1248 104.6513 111.4101 110.7927 109.7952 109.8498 110.2051 111.036 108.593 103.5242 111.1802 112.0397 110.1682 110.8438 108.6559 103.7963 111.0626 111.9994 110.2106 110.6204 109.7818 110.9087 108.1848 109.0421 108.2273 109.849 110.6044 110.8823 108.2215 108.251 108.9584 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 18 18 19 19 6 6 20 20 21 21 7 7 12 12 7 7 10 10 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 13 13 13 11 11 14 14 14 12 12 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 9 22 23 24 4 6 16 25 26 5 9 17 27 28 9 18 19 9 18 19 10 20 21 10 20 21 2 4 2 4 10 12 10 12 10 12 1 9 1 9 1 9 1 8 1 8 3 5 3 5 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -7.0112 174.1427 175.2052 56.6179 -66.4556 2.3665 -178.0934 85.6133 -36.9201 -153.9882 1.3835 -178.9965 85.9268 -36.3784 -153.6603 -1.1327 119.3347 -121.4824 -179.6629 -59.1955 59.9874 1.1315 121.7108 -119.0461 179.756 -59.6647 59.5785 -0.1688 179.371 -178.6114 0.9284 0.6487 -179.2913 -118.8164 61.2436 120.0981 -59.8419 -179.6591 -0.6794 60.6773 -120.343 -60.3255 118.6543 178.9732 0.0158 -1.09 179.9526 0.3848 179.9785 -179.5448 0.0488 -65.6528 175.0269 55.4732 55.3697 -63.9505 176.4957 179.1333 59.813 -59.7407 175.3095 -65.2922 55.6997 -63.7986 55.5997 176.5917 59.9033 179.3016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.12139999999988 AuxInfo=1/0/N:17,16,13,15,14,7,8,9,10,12,11,6,5,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:34OOOO1O1NCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s4s6;s3s5s9;s1;s2;s3;s14;s15;s7;s7;s8;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.665873 0.000000 4.339287 4.881953 0.000000 5.128831 2.292302 6.140503 0.000000 3.032989 6.190643 2.261944 6.733755 0.000000 3.680534 2.283006 4.146019 2.339771 4.813674 0.000000 3.652725 2.706090 2.679687 3.650601 3.747504 1.509883 0.000000 2.540579 3.634611 4.627452 2.832253 4.557038 1.500909 2.447301 0.000000 2.380987 4.001010 2.309201 4.441412 2.421393 2.394309 1.514245 2.388155 0.000000 1.346759 4.382151 3.635938 4.086211 3.098772 2.373832 2.356938 1.517139 1.361529 0.000000 4.722739 1.376041 5.042729 1.215184 5.878881 1.413625 2.529233 2.464083 3.539410 3.502525 0.000000 3.010811 5.054671 1.388340 5.788849 1.210225 3.783091 2.584427 3.811359 1.453957 2.541092 4.837305 0.000000 1.455612 6.344471 5.770584 5.273976 4.442391 4.322347 4.722969 2.886812 3.679539 2.395819 5.188857 4.461407 0.000000 6.959070 1.467585 6.173984 2.735644 7.535091 3.642192 4.165177 4.871246 5.416528 5.727737 2.419913 6.422432 7.515704 0.000000 5.419007 6.184866 1.460411 7.559189 2.697348 5.605020 4.129091 6.045919 3.679083 4.936958 6.459575 2.436425 6.874148 7.387401 0.000000 7.114584 2.441564 6.538824 3.114560 7.694927 4.348951 4.819684 5.322294 5.796127 6.032254 3.078584 6.699401 7.615512 1.512899 7.673760 0.000000 5.855916 7.159468 2.436248 8.461076 3.139469 6.302052 4.851748 6.639013 4.336099 5.494927 7.344693 3.111096 7.280782 8.445351 1.515280 8.902271 0.000000 4.286330 3.210528 2.819796 4.336865 4.127339 2.133185 1.112956 3.099397 2.184337 3.054755 3.197989 2.978507 5.358105 4.633365 4.152925 5.530001 4.589185 0.000000 4.407355 2.320991 2.562054 3.810639 4.048237 2.191393 1.111881 3.295069 2.192910 3.178888 2.646364 2.870255 5.517888 3.654433 3.899641 4.183896 4.883339 1.797403 0.000000 2.896876 3.854924 5.431596 2.447416 5.221591 2.183314 3.299744 1.113563 3.213915 2.214887 2.546555 4.572725 2.831143 4.859562 6.829092 5.071393 7.545397 4.086265 3.936891 0.000000 2.960129 4.306443 5.278964 3.376152 5.143669 2.126326 3.102127 1.115326 3.091120 2.190604 3.127289 4.456678 3.032066 5.513019 6.673503 6.141443 7.056394 3.421490 4.085832 1.794681 0.000000 1.987055 7.345694 6.235350 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-102.9239 -51.2172 -52.5540 40.0927 -15.8255 -7.5246 -26.4451 -20.2397 -1.2627 -4292.7586 -1977.3516 -419.8298 333.9628 43.0512 229.5846 -7.3640 100.8293 -7.0799 -1007.3322 -798.2548 -433.7786 -1.7672 40.4246 69.6414 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 0 226.12139999999988 AuxInfo=1/0/N:17,16,13,15,14,7,8,9,10,12,11,6,5,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:34OOOO1O1NCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s4s6;s3s5s9;s1;s2;s3;s14;s15;s7;s7;s8;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.917458 0.000000 4.409335 5.205810 0.000000 5.388246 2.366933 6.467183 0.000000 2.993646 6.551276 2.349341 7.071518 0.000000 3.650704 2.282755 4.183339 2.335558 4.785029 0.000000 3.710641 2.741661 2.749937 3.718622 3.809724 1.487715 0.000000 2.548706 3.671854 4.696637 2.842181 4.546222 1.470733 2.477188 0.000000 2.438576 4.194183 2.348445 4.651828 2.448119 2.341271 1.520845 2.404565 0.000000 1.374564 4.562042 3.679837 4.284082 3.067516 2.321355 2.380496 1.523362 1.375587 0.000000 4.914898 1.406895 5.289660 1.263789 6.132863 1.371369 2.548474 2.464630 3.684818 3.641504 0.000000 3.041670 5.351299 1.418349 6.086620 1.256930 3.755666 2.618572 3.827579 1.463552 2.540051 5.054609 0.000000 1.476840 6.565966 5.857635 5.494066 4.416111 4.308444 4.789783 2.904671 3.748945 2.445193 5.355885 4.508446 0.000000 7.293596 1.491036 6.619462 2.779394 8.041104 3.646080 4.231512 4.907003 5.680077 5.964790 2.447125 6.836360 7.802035 0.000000 5.464168 6.595263 1.490726 7.954639 2.762909 5.673718 4.236074 6.124429 3.730254 4.976956 6.767068 2.465420 6.935786 7.959962 0.000000 7.893661 2.491363 7.279224 3.358059 8.679150 4.366008 4.969312 5.529368 6.359089 6.601742 3.217471 7.497226 8.320900 1.531222 8.591750 0.000000 6.005855 7.264879 2.489115 8.609352 3.341058 6.368407 4.980154 6.772003 4.455724 5.616488 7.443158 3.235214 7.466335 8.604884 1.532281 9.440853 0.000000 4.404549 2.748324 2.778248 4.091337 4.176752 2.151034 1.105463 3.222319 2.197993 3.140368 2.895584 2.973007 5.524436 4.159295 4.159422 5.148822 4.627872 0.000000 4.418521 2.756384 2.752576 4.099977 4.167597 2.151292 1.105262 3.236384 2.196437 3.147240 2.900701 2.962136 5.496837 4.149206 4.144424 4.616438 5.136251 1.776902 0.000000 2.921676 4.084090 5.432006 2.859952 5.164272 2.143577 3.245631 1.109485 3.176391 2.205993 2.799142 4.534956 2.880268 5.160074 6.837970 5.503297 7.629834 4.128438 3.745326 0.000000 2.915569 4.067296 5.418607 2.867221 5.156381 2.141910 3.226932 1.110032 3.163506 2.203023 2.796232 4.522772 2.969255 5.160286 6.818824 5.952012 7.267833 3.702241 4.125429 1.781470 0.000000 2.051591 7.616826 6.383414 6.582133 4.607596 5.344362 5.687469 3.972262 4.488181 3.307008 6.432998 4.977368 1.098699 8.878389 7.293969 9.410183 7.735150 6.375692 6.388437 3.970210 3.980127 0.000000 2.143481 6.368893 6.307268 5.063911 5.081941 4.204485 4.911009 2.763700 4.089176 2.745903 5.088440 5.027557 1.105305 7.510821 7.471348 8.141937 7.877348 5.521423 5.742660 2.842221 2.415839 1.803156 0.000000 2.135755 6.540081 6.213040 5.340532 4.919674 4.364906 4.972437 2.991664 4.080632 2.804439 5.299803 4.926323 1.105231 7.702283 7.334363 8.023188 8.050531 5.851422 5.511983 2.558861 3.264370 1.803699 1.813031 0.000000 7.422656 2.119544 7.270526 2.440635 8.493890 3.880417 4.731530 4.938712 6.079289 6.160577 2.559093 7.336551 7.767675 1.104242 8.657583 2.187647 9.207179 4.643843 4.862207 5.172093 4.966287 8.844485 7.331106 7.697827 0.000000 7.929003 2.051011 6.702194 3.769436 8.353598 4.308919 4.600627 5.664457 6.103505 6.572762 3.276083 7.115460 8.566620 1.102188 7.938129 2.196832 8.481479 4.290720 4.474805 6.050918 5.902009 9.617950 8.282674 8.551073 1.809257 0.000000 5.318408 7.268563 2.120223 8.426375 2.427270 6.109846 4.760211 6.354991 3.977371 5.066126 7.293720 2.576410 6.751875 8.671776 1.104430 9.205263 2.187243 4.891606 4.653826 6.960835 7.096923 6.987590 7.422402 7.107967 9.357078 8.750193 0.000000 6.319421 6.635846 2.054505 8.237501 3.754454 6.050890 4.574935 6.696495 4.375677 5.692989 7.006733 3.294105 7.774985 7.900625 1.102279 8.432950 2.197337 4.458334 4.243111 7.359750 7.455582 8.205410 8.306928 8.078550 8.701125 7.787061 1.809954 0.000000 7.496016 2.800791 7.454461 2.888700 8.593125 4.168870 5.006226 5.110910 6.250136 6.287720 3.031953 7.480561 7.761375 2.179674 8.825020 1.103039 9.740855 5.384812 4.711571 4.887060 5.541449 8.852788 7.586905 7.357977 2.508778 3.108525 9.333316 8.755783 0.000000 8.957058 3.444423 8.308119 4.158376 9.766230 5.409746 6.030782 6.546411 7.441311 7.670657 4.190825 8.573977 9.333686 2.171355 9.591154 1.106182 10.403331 6.129331 5.686484 6.499013 6.885570 10.428503 9.099813 9.024640 2.552126 2.537017 10.239448 9.383670 1.789389 0.000000 7.947985 2.725236 6.859145 4.047065 8.405881 4.528080 4.839638 5.770466 6.226500 6.643743 3.623875 7.217002 8.511485 2.183984 8.080217 1.103922 9.026352 5.053787 4.259342 5.758076 6.358243 9.575785 8.467046 8.192175 3.105631 2.552509 8.678665 7.809401 1.797191 1.790585 0.000000 6.956110 8.280333 3.443546 9.691731 4.141155 7.447091 6.037919 7.846904 5.502393 6.650732 8.512387 4.208694 8.409562 9.590381 2.173123 10.388593 1.106152 5.692141 6.109774 8.677130 8.358047 8.601789 8.870158 8.987782 10.230556 9.415875 2.551441 2.539012 10.719678 11.333852 9.914048 0.000000 5.432006 7.476178 2.794772 8.552292 2.872827 6.303134 5.042522 6.487106 4.266044 5.239515 7.464171 3.045029 6.846824 8.868945 2.180249 9.769152 1.102833 4.745111 5.397620 7.369248 6.879429 7.011879 7.238066 7.534329 9.365292 8.833710 2.509095 3.108741 9.982757 10.760485 9.453033 1.789614 0.000000 6.374368 6.826694 2.723633 8.323112 4.030842 6.203892 4.829620 6.777273 4.600345 5.805397 7.142840 3.640828 7.815489 8.082726 2.184591 9.019543 1.103931 4.251028 5.022757 7.707767 7.197179 8.185469 8.094136 8.419285 8.670159 7.848673 3.105357 2.552319 9.418075 9.924669 8.643434 1.790836 1.796096 0.000000 0.5742028 0.2500608 0.1812236 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= 200 200 200 200 200 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 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= 47379 LenC2= 8123 LenP2D= 25908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.32D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -858.774049277069 -858.680327412712 0.093721864357 -859.009124497248 -0.328797084536 -859.026280422780 -0.017155925532 -859.137950775737 -0.111670352956 -859.147254518636 -0.009303742899 -859.148482199104 -0.001227680468 -859.148610815328 -0.000128616224 -859.148627153970 -0.000016338642 -859.148635837823 -0.000008683853 -859.148634736102 0.000001101721 -859.148636301983 -0.000001565882 -859.148636300000 0.000000001983 -859.148636330108 -0.000000030108 -859.148636332750 -0.000000002642 -859.148636332971 -0.000000000221 -859.148636332946 0.000000000025 -859.148636332979 -0.000000000033 -859.148636333 18 8.559999878204e+02 -4.539884761473e+03 1.560237056789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70055947e-01 -1.68469466e-01 1.10658916e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010577342 -0.004715307 -0.003761075 -0.010280261 0.012355306 0.004639726 0.021701603 0.010054676 0.008319194 0.036915528 -0.052760356 -0.016499894 -0.062302951 -0.030036404 -0.027529708 -0.003551246 -0.003920623 -0.029023405 0.004129215 0.009479592 0.009979096 0.007393161 -0.004011051 0.013115664 0.010210796 0.006283613 0.004873216 0.006765454 0.012533169 0.002991873 -0.043592040 0.032952773 0.029983246 0.044645317 0.010237545 0.018261288 -0.015938822 -0.002171858 -0.006822848 -0.000234469 0.008028063 0.005595256 0.004600448 0.006776168 -0.004656994 0.003290324 -0.005187893 -0.010353884 -0.008826564 -0.002842036 0.004770496 -0.000622093 0.001967957 -0.005135708 0.000593481 -0.006422149 0.005420010 0.000690967 0.005194543 0.002772731 -0.001657088 -0.002052616 -0.004596392 0.004081724 -0.007648579 0.000827139 0.002975038 -0.005461420 0.005586509 0.005677291 -0.004688939 -0.003099357 0.002271875 0.000869534 -0.001387635 0.007390714 -0.002064365 -0.003039169 -0.002174096 0.002134901 0.000199334 -0.006712635 0.002489146 -0.001750365 0.000614731 -0.001402407 0.001612334 0.005686283 0.002830556 -0.000731376 -0.003058635 0.004611334 -0.000068237 -0.003526475 0.005541029 -0.001824891 -0.000692211 -0.001466432 -0.001756985 0.004112978 0.002512528 0.003090812 0.062302951 0.014164410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.170421791567 -859.170514455975 -0.000092664407 -859.170511637271 0.000002818704 -859.170611743599 -0.000100106328 -859.170611277848 0.000000465751 -859.170612087369 -0.000000809521 -859.170612163930 -0.000000076561 -859.170612203041 -0.000000039111 -859.170612206536 -0.000000003495 -859.170612206751 -0.000000000215 -859.170612206788 -0.000000000037 -859.170612207 11 8.552272808824e+02 -4.488810708373e+03 1.535181682527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V 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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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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1.13234 0.85933 0.95199 0.88642 1.16754 0.97331 1.28700 0.34704 0.13279 0.45387 1.13237 0.85933 0.94599 0.90632 1.05658 1.07726 1.28713 0.26831 0.28143 0.48853 1.13242 0.85928 0.94944 0.90610 1.14705 1.00242 1.25911 0.35758 0.19300 0.48376 1.13251 0.85921 0.96972 0.86210 1.18298 1.11910 1.08272 0.35772 0.32391 0.41751 1.13253 0.85915 0.97633 0.85448 1.08166 1.26170 1.03087 0.23994 0.41704 0.38536 1.15912 0.83116 0.81743 0.66936 0.95263 0.93336 1.21340 0.08389 0.09302 0.43210 1.17432 0.81415 0.73529 0.66088 0.79829 0.85812 0.97752 0.06685 0.07637 0.25073 1.17427 0.81422 0.73254 0.63882 0.85148 0.83835 0.96731 0.08979 0.06595 0.23650 1.17423 0.81395 0.74096 0.43585 0.88381 0.88934 0.86350 -0.10323 -0.05355 0.24346 1.17448 0.81384 0.77327 0.35296 0.82755 0.89000 0.79497 0.10532 -0.03884 0.18617 1.17448 0.81437 0.79717 0.14345 0.87103 0.81949 0.79311 0.07946 0.04832 0.16583 1.17459 0.81384 0.79898 0.25406 0.90670 0.79912 0.75066 0.07557 0.10138 0.17312 1.17436 0.81429 0.75096 0.68799 0.97528 0.68722 0.97099 0.20217 0.05767 0.18502 1.17445 0.81419 0.75080 0.59847 0.66867 0.97190 0.93102 0.05660 0.17020 0.11228 1.17444 0.81420 0.75030 0.59866 0.79050 0.85740 0.92702 0.10494 0.12298 0.11507 1.17423 0.81440 0.72820 0.67216 0.91185 0.93775 0.86719 0.19659 0.23820 0.12528 1.17424 0.81440 0.72804 0.67324 0.91740 0.93033 0.86834 0.20385 0.22805 0.12946 0.51042 0.23437 0.51043 0.23317 0.50820 0.24140 0.50765 0.24056 0.51134 0.23123 0.51252 0.26290 0.51142 0.25833 0.51034 0.25587 0.51631 0.26532 0.51012 0.25734 0.51638 0.26581 0.50809 0.24278 0.50730 0.27855 0.50878 0.26681 0.50750 0.27879 0.50833 0.24020 0.50893 0.26760 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.191636 -0.303261 -0.290164 -0.307477 -0.239064 -0.185483 -0.412527 -0.409238 0.111674 0.120263 0.293280 0.151973 -0.505958 -0.248590 -0.255516 -0.665852 -0.667351 0.255211 0.256404 0.250406 0.251795 0.257427 0.224581 0.230257 0.233791 0.218377 0.232539 0.217808 0.249129 0.214144 0.224409 0.213713 0.251464 0.223471 0.00000 3.37995006e-01 -6.91048605e-02 -5.12201738e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8591 -0.1756 -0.1302 0.8865 -109.0783 -79.8601 -98.8962 5.1846 -1.8626 0.2363 -13.1334 16.0848 -2.9514 5.1846 -1.8626 0.2363 51.7360 -107.4323 -39.2071 -57.4518 58.2071 -17.5408 -2.4609 -23.7518 -12.3788 4.1676 -4904.8901 -2005.6529 -299.2605 293.0887 127.2010 218.4182 -30.9346 153.4111 -22.4174 -1093.1282 -881.1766 -424.2932 8.6839 45.0020 61.0791 0 -859.1706122 8.685E-9 6.134E-5 -9.7643939,11.9586522,-2.1942583,3.8546553,-1.3847605,0.1757048 C01 [X(C11H17N1O5)] 0.337995 -0.0691049 -0.0512202 @ 0.000027429 0.000036892 -0.000082464 -0.000028358 -0.000017450 -0.000009108 -0.000010888 -0.000004697 -0.000066513 0.000073839 -0.000123188 0.000003365 0.000069625 0.000042855 -0.000023961 0.000149813 0.000086982 0.000012780 0.000098089 -0.000139159 -0.000119419 0.000059268 0.000141371 -0.000153694 -0.000042905 -0.000052286 0.000042104 0.000044154 0.000059650 0.000013113 -0.000395230 0.000088918 0.000001138 -0.000008433 -0.000035768 0.000082887 0.000022146 -0.000028427 0.000057265 -0.000013013 0.000015661 0.000010572 -0.000006296 -0.000000560 0.000041591 -0.000024763 0.000021496 0.000028487 -0.000010184 -0.000036827 0.000004188 -0.000010097 0.000065080 0.000066783 0.000017763 -0.000013803 0.000038321 0.000010825 0.000006565 0.000046497 -0.000020303 -0.000057679 0.000060644 0.000011107 0.000003985 0.000008660 -0.000015622 -0.000023719 -0.000020248 -0.000019992 0.000015566 -0.000005856 -0.000011854 -0.000021401 -0.000013579 -0.000010252 -0.000001561 -0.000012241 -0.000007297 -0.000021663 0.000000290 0.000022813 -0.000008412 0.000010967 -0.000001036 -0.000005364 0.000012342 0.000017035 0.000006708 -0.000014774 0.000004572 -0.000004959 0.000006087 0.000010081 0.000001278 -0.000008709 0.000000628 0.000003170 -0.000010421 -0.000002662 0.000000748 -0.000007094 226.12139999999988 AuxInfo=1/0/N:17,16,13,15,14,7,8,9,10,12,11,6,5,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:34OOOO1O1NCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s4s6;s3s5s9;s1;s2;s3;s14;s15;s7;s7;s8;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000281620 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:17,16,13,15,14,7,8,9,10,12,11,6,5,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:34OOOO1O1NCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s4s6;s3s5s9;s1;s2;s3;s14;s15;s7;s7;s8;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27248.inp" -scrdir="/scratch/" chk=000281620-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 000281620 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000343 0.000060 0.050559 0.012758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.063149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.2311251173 204 476 204 65 65 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 0 226.12139999999988 AuxInfo=1/0/N:17,16,13,15,14,7,8,9,10,12,11,6,5,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:34OOOO1O1NCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s4s6;s3s5s9;s1;s2;s3;s14;s15;s7;s7;s8;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.917458 0.000000 4.409335 5.205810 0.000000 5.388246 2.366933 6.467183 0.000000 2.993646 6.551276 2.349342 7.071518 0.000000 3.650704 2.282755 4.183339 2.335558 4.785029 0.000000 3.710641 2.741660 2.749937 3.718621 3.809724 1.487715 0.000000 2.548706 3.671855 4.696637 2.842181 4.546222 1.470734 2.477188 0.000000 2.438576 4.194184 2.348445 4.651828 2.448118 2.341272 1.520846 2.404566 0.000000 1.374564 4.562042 3.679836 4.284082 3.067516 2.321355 2.380495 1.523362 1.375587 0.000000 4.914898 1.406895 5.289660 1.263789 6.132863 1.371368 2.548474 2.464630 3.684818 3.641504 0.000000 3.041671 5.351299 1.418349 6.086620 1.256930 3.755666 2.618572 3.827580 1.463551 2.540051 5.054609 0.000000 1.476841 6.565966 5.857635 5.494066 4.416111 4.308445 4.789783 2.904671 3.748945 2.445194 5.355885 4.508446 0.000000 7.293596 1.491036 6.619462 2.779394 8.041104 3.646079 4.231511 4.907002 5.680078 5.964790 2.447125 6.836360 7.802034 0.000000 5.464168 6.595263 1.490727 7.954639 2.762909 5.673718 4.236075 6.124430 3.730254 4.976956 6.767068 2.465420 6.935786 7.959962 0.000000 7.893661 2.491364 7.279224 3.358059 8.679150 4.366008 4.969312 5.529369 6.359090 6.601742 3.217472 7.497226 8.320901 1.531223 8.591751 0.000000 6.005855 7.264879 2.489114 8.609351 3.341058 6.368407 4.980154 6.772002 4.455723 5.616488 7.443157 3.235214 7.466335 8.604883 1.532280 9.440852 0.000000 4.404550 2.748324 2.778248 4.091336 4.176752 2.151034 1.105464 3.222319 2.197994 3.140368 2.895583 2.973007 5.524436 4.159295 4.159422 5.148822 4.627872 0.000000 4.418521 2.756383 2.752577 4.099977 4.167597 2.151292 1.105263 3.236385 2.196438 3.147241 2.900700 2.962136 5.496838 4.149206 4.144424 4.616438 5.136250 1.776902 0.000000 2.921677 4.084090 5.432006 2.859951 5.164272 2.143576 3.245630 1.109485 3.176391 2.205994 2.799141 4.534956 2.880268 5.160073 6.837970 5.503297 7.629833 4.128438 3.745326 0.000000 2.915569 4.067295 5.418607 2.867221 5.156381 2.141910 3.226932 1.110031 3.163506 2.203023 2.796231 4.522772 2.969255 5.160285 6.818824 5.952012 7.267832 3.702240 4.125429 1.781469 0.000000 2.051591 7.616826 6.383414 6.582133 4.607595 5.344362 5.687469 3.972262 4.488180 3.307008 6.432998 4.977368 1.098699 8.878389 7.293969 9.410184 7.735149 6.375692 6.388437 3.970211 3.980128 0.000000 2.143480 6.368894 6.307269 5.063912 5.081941 4.204485 4.911010 2.763700 4.089176 2.745903 5.088440 5.027557 1.105304 7.510822 7.471348 8.141938 7.877347 5.521424 5.742661 2.842222 2.415839 1.803156 0.000000 2.135754 6.540081 6.213039 5.340532 4.919673 4.364906 4.972437 2.991663 4.080631 2.804438 5.299803 4.926322 1.105231 7.702283 7.334362 8.023189 8.050530 5.851422 5.511983 2.558862 3.264370 1.803699 1.813031 0.000000 7.422655 2.119544 7.270526 2.440635 8.493889 3.880417 4.731530 4.938712 6.079289 6.160577 2.559093 7.336551 7.767675 1.104242 8.657583 2.187648 9.207179 4.643843 4.862207 5.172092 4.966286 8.844485 7.331107 7.697826 0.000000 7.929003 2.051010 6.702194 3.769436 8.353599 4.308919 4.600627 5.664457 6.103506 6.572762 3.276083 7.115460 8.566620 1.102188 7.938129 2.196832 8.481479 4.290720 4.474804 6.050917 5.902008 9.617950 8.282674 8.551072 1.809257 0.000000 5.318408 7.268563 2.120224 8.426375 2.427269 6.109845 4.760211 6.354991 3.977371 5.066125 7.293719 2.576410 6.751875 8.671775 1.104430 9.205263 2.187243 4.891606 4.653826 6.960834 7.096923 6.987590 7.422402 7.107966 9.357078 8.750193 0.000000 6.319421 6.635846 2.054506 8.237501 3.754454 6.050890 4.574935 6.696496 4.375677 5.692989 7.006733 3.294105 7.774985 7.900625 1.102279 8.432951 2.197337 4.458334 4.243111 7.359750 7.455582 8.205410 8.306928 8.078549 8.701125 7.787061 1.809954 0.000000 7.496017 2.800791 7.454461 2.888701 8.593125 4.168870 5.006226 5.110911 6.250136 6.287721 3.031953 7.480561 7.761376 2.179674 8.825020 1.103038 9.740855 5.384812 4.711571 4.887060 5.541449 8.852789 7.586906 7.357977 2.508777 3.108525 9.333316 8.755783 0.000000 8.957058 3.444424 8.308120 4.158376 9.766230 5.409746 6.030782 6.546412 7.441312 7.670658 4.190826 8.573977 9.333687 2.171356 9.591154 1.106182 10.403331 6.129332 5.686484 6.499013 6.885570 10.428504 9.099814 9.024640 2.552126 2.537017 10.239448 9.383671 1.789389 0.000000 7.947985 2.725236 6.859145 4.047065 8.405881 4.528080 4.839638 5.770466 6.226500 6.643743 3.623875 7.217002 8.511485 2.183985 8.080218 1.103922 9.026352 5.053787 4.259342 5.758075 6.358243 9.575785 8.467047 8.192175 3.105631 2.552510 8.678665 7.809401 1.797191 1.790586 0.000000 6.956110 8.280333 3.443545 9.691731 4.141155 7.447090 6.037918 7.846904 5.502393 6.650731 8.512386 4.208694 8.409562 9.590381 2.173122 10.388593 1.106153 5.692141 6.109773 8.677130 8.358046 8.601788 8.870158 8.987780 10.230556 9.415875 2.551441 2.539012 10.719678 11.333852 9.914048 0.000000 5.432006 7.476178 2.794773 8.552292 2.872827 6.303134 5.042522 6.487107 4.266044 5.239514 7.464171 3.045029 6.846824 8.868945 2.180249 9.769152 1.102834 4.745112 5.397621 7.369248 6.879429 7.011879 7.238065 7.534328 9.365292 8.833711 2.509095 3.108742 9.982758 10.760486 9.453034 1.789614 0.000000 6.374368 6.826694 2.723633 8.323112 4.030842 6.203892 4.829620 6.777273 4.600345 5.805397 7.142840 3.640828 7.815489 8.082726 2.184591 9.019544 1.103931 4.251029 5.022757 7.707767 7.197179 8.185469 8.094136 8.419284 8.670159 7.848673 3.105357 2.552319 9.418075 9.924669 8.643435 1.790836 1.796096 0.000000 C11H17NO5 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 0 226.12139999999988 AuxInfo=1/0/N:17,16,13,15,14,7,8,9,10,12,11,6,5,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:34OOOO1O1NCCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s4s6;s3s5s9;s1;s2;s3;s14;s15;s7;s7;s8;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5742028 0.2500608 0.1812236 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= 47379 LenC2= 8123 LenP2D= 25908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.32D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -858.793448962184 -858.599289179970 0.194159782214 -859.001010067516 -0.401720887546 -859.057499244727 -0.056489177211 -859.155629499063 -0.098130254336 -859.168134448531 -0.012504949467 -859.170267802761 -0.002133354230 -859.170424594778 -0.000156792017 -859.170474022416 -0.000049427638 -859.170478679544 -0.000004657128 -859.170650334690 -0.000171655146 -859.170650482123 -0.000000147433 -859.170650627343 -0.000000145220 -859.170650733880 -0.000000106536 -859.170650756719 -0.000000022839 -859.170650759499 -0.000000002780 -859.170650759604 -0.000000000105 -859.170650759649 -0.000000000045 -859.170650759652 -0.000000000003 -859.170650760 19 8.552270932921e+02 -4.488810280858e+03 1.535181411689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942017. 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= 20910 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= 9.04D-15 1.00D-09 XBig12= 2.98D+02 8.58D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.04D-15 1.00D-09 XBig12= 1.75D+02 3.85D+00. 102 vectors produced by pass 2 Test12= 9.04D-15 1.00D-09 XBig12= 4.31D-01 5.09D-02. 102 vectors produced by pass 3 Test12= 9.04D-15 1.00D-09 XBig12= 1.26D-04 1.10D-03. 65 vectors produced by pass 4 Test12= 9.04D-15 1.00D-09 XBig12= 1.83D-08 1.75D-05. 9 vectors produced by pass 5 Test12= 9.04D-15 1.00D-09 XBig12= 1.43D-12 8.53D-08. 2 vectors produced by pass 6 Test12= 9.04D-15 1.00D-09 XBig12= 3.88D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.710 8.590 179.834 -2.831 -1.659 93.643 269.154 22.452 325.177 -12.772 -7.148 144.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1845.300S 2018-04-25T18:20:35.000+02:00 -18.81929 -18.79356 -18.79011 -18.74351 -18.73866 -14.03953 -10.03664 -10.01739 -9.99181 -9.96945 -9.96247 -9.95094 -9.94681 -9.94353 -9.92131 -9.88872 -9.88667 -1.00064 -0.99817 -0.98673 -0.91871 -0.91226 -0.88115 -0.75254 -0.70572 -0.69105 -0.68096 -0.66760 -0.61695 -0.58892 -0.57133 -0.53488 -0.52179 -0.48732 -0.47811 -0.45815 -0.45382 -0.43532 -0.42715 -0.42333 -0.41158 -0.40497 -0.39702 -0.39077 -0.38729 -0.37819 -0.37566 -0.37320 -0.35899 -0.35223 -0.34417 -0.33851 -0.33264 -0.32281 -0.31798 -0.31453 -0.29758 -0.28942 -0.28381 -0.24259 -0.24159 -0.22442 -0.21704 -0.21267 -0.19985 -0.07280 -0.00285 0.01244 0.04232 0.05229 0.05884 0.06569 0.08760 0.10043 0.10378 0.10796 0.11133 0.11313 0.12424 0.13517 0.13691 0.14477 0.14724 0.15596 0.16150 0.16170 0.16403 0.17371 0.17788 0.18547 0.19244 0.19657 0.19849 0.20246 0.20620 0.21174 0.22063 0.22330 0.22486 0.23556 0.24952 0.25194 0.25941 0.26292 0.26672 0.27725 0.28195 0.28497 0.28986 0.30203 0.31045 0.31660 0.32105 0.32728 0.35339 0.36360 0.36837 0.37829 0.38204 0.38945 0.39731 0.41278 0.42159 0.43192 0.44215 0.44846 0.45740 0.46902 0.47396 0.51476 0.52701 0.54394 0.55557 0.56163 0.60227 0.63672 0.66933 0.67898 0.70739 0.72990 0.73665 0.75544 0.77464 0.79354 0.80935 0.81979 0.82327 0.82712 0.84309 0.85007 0.86772 0.87777 0.89220 0.89396 0.92345 0.92810 0.94570 0.95184 0.98941 1.00060 1.01928 1.03811 1.04818 1.06124 1.08286 1.08500 1.09219 1.09451 1.09477 1.10832 1.11240 1.13361 1.13788 1.15957 1.17210 1.21761 1.27174 1.27839 1.30105 1.36338 1.46414 1.48173 1.68507 1.68740 1.74470 1.75501 1.76933 22.32602 22.38120 22.49291 22.49740 22.49839 22.56389 22.58515 22.61031 22.61903 22.62141 22.74674 31.50239 41.51139 41.52482 41.53841 41.56291 41.57039 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.191608 -0.303216 -0.290135 -0.307454 -0.239055 -0.185475 -0.412648 -0.409145 0.111688 0.120272 0.293161 0.151879 -0.505959 -0.248677 -0.255618 -0.665752 -0.667335 0.255239 0.256437 0.250415 0.251804 0.257413 0.224614 0.230274 0.233817 0.218385 0.232570 0.217825 0.249114 0.214123 0.224385 0.213717 0.251469 0.223477 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 O O O O O N C C C C C C C C C C C -0.191608 -0.303216 -0.290135 -0.307454 -0.239055 -0.185475 0.099028 0.093073 0.111688 0.120272 0.293161 0.151879 0.206342 0.203525 0.194777 0.021870 0.021327 0.00000 3.46282549e-01 2.39696599e-02 3.18320862e-02 1.76710304e+02 8.58979362e+00 1.79833687e+02 -2.83136807e+00 -1.65858163e+00 9.36425699e+01 -0.0006 -0.0004 0.0004 2.8587 5.5042 10.1999 31.8620 38.1910 44.4226 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 31.8081 38.1780 44.3461 53.4017 62.7856 80.1606 88.7027 101.4053 102.7321 126.8886 159.1894 178.5685 191.0926 214.0981 221.4861 234.6855 267.0453 286.0047 306.8520 316.8902 341.1968 380.1520 424.2029 439.9237 507.6770 525.6110 590.5853 620.5716 694.2390 697.5665 721.3819 738.8537 795.1368 811.8089 815.3730 824.0405 867.1923 926.0185 974.7042 984.3652 1004.1901 1016.7824 1028.2405 1065.2773 1094.9865 1096.2608 1103.4061 1137.6240 1148.6027 1154.0089 1154.9789 1156.0579 1174.7592 1185.9738 1226.2447 1280.7635 1282.5337 1287.8443 1310.4391 1348.8096 1352.9154 1365.8724 1388.4116 1388.8471 1392.9761 1441.2854 1456.0842 1458.4171 1460.5606 1462.9054 1463.2981 1470.8198 1481.3797 1484.5602 1484.9320 1491.5916 1625.3752 1634.3605 1663.1740 2952.3535 2981.0092 2989.6165 2990.3412 2990.4008 2997.6822 3025.2281 3027.1627 3043.6094 3077.9700 3084.7981 3085.4093 3089.2157 3089.6843 3115.1189 3115.8432 3142.0281 3.5878 3.2506 2.6307 3.5648 2.7292 5.1444 3.3297 4.3923 4.2853 3.1545 1.4493 2.8567 2.3993 1.2285 2.6468 1.5481 4.6359 4.2134 2.5313 3.0804 4.6009 6.3676 3.6224 3.7237 5.2175 3.8909 4.0097 5.1899 4.7442 9.5036 7.5494 3.2390 2.1345 1.4303 1.7339 3.3687 3.4153 5.9196 4.0499 1.6735 2.7172 1.7004 4.2399 5.5123 2.1582 2.1464 1.2477 1.7008 3.6425 1.6831 1.5079 1.1948 1.0685 3.6681 3.5455 1.1606 1.1778 2.0312 2.3211 1.5424 1.4771 1.9578 1.2610 1.3582 2.3914 1.2160 1.0936 1.1073 1.0631 1.0441 1.0503 1.0528 1.0757 1.0540 1.0518 1.0848 10.5289 9.8182 9.1599 1.0574 1.0334 1.1008 1.0361 1.0361 1.0586 1.0590 1.0594 1.1055 1.1050 1.0979 1.0974 1.1032 1.1033 1.1052 1.1057 1.1010 0.0021 0.0028 0.0030 0.0060 0.0063 0.0195 0.0154 0.0266 0.0266 0.0299 0.0216 0.0537 0.0516 0.0332 0.0765 0.0502 0.1948 0.2031 0.1404 0.1823 0.3156 0.5422 0.3841 0.4246 0.7923 0.6333 0.8240 1.1776 1.3472 2.7246 2.3147 1.0418 0.7951 0.5554 0.6792 1.3478 1.5132 2.9908 2.2670 0.9554 1.6144 1.0358 2.6412 3.6856 1.5246 1.5198 0.8950 1.2969 2.8313 1.3206 1.1851 0.9408 0.8688 3.0398 3.1411 1.1217 1.1414 1.9849 2.3485 1.6532 1.5929 2.1520 1.4322 1.5436 2.7339 1.4882 1.3661 1.3876 1.3361 1.3165 1.3250 1.3419 1.3908 1.3687 1.3664 1.4220 16.3885 15.4518 14.9285 5.4305 5.4105 5.7966 5.4586 5.4591 5.6049 5.7105 5.7198 6.0336 6.1682 6.1557 6.1552 6.2028 6.2053 6.3191 6.3249 6.4040 0.4282 2.3777 3.7648 0.0801 0.6738 3.4324 3.1780 0.1213 5.2977 3.8268 3.2686 0.7546 1.3841 6.4251 8.4470 0.4081 2.7197 3.7478 20.8794 8.6720 1.8551 0.6778 3.0259 3.9101 5.6955 0.7598 9.0489 13.6609 11.7804 19.0031 14.4396 3.3230 19.6699 2.8049 0.6360 1.8825 24.3269 0.7935 166.9460 1.0371 13.7774 1.4007 280.0195 313.7667 28.1378 15.3512 0.5662 12.1847 41.3251 42.3193 35.0817 6.9771 0.3735 2.0693 283.2678 7.0765 18.1389 44.3197 170.7130 60.8652 3.5478 17.6022 64.3324 65.5869 139.0627 1.1817 26.8767 46.5060 28.0890 14.6930 18.0575 18.1770 12.9942 16.4073 14.1597 14.2397 357.5219 482.4015 172.1872 37.0417 62.9330 16.5689 33.1239 12.7213 17.9526 38.6057 34.6432 18.2627 35.5964 40.5205 39.1396 4.2371 1.7719 30.4819 35.8875 14.6507 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.01 -0.02 -0.02 0.06 -0.03 0.02 0.05 -0.02 -0.03 -0.01 -0.03 0.02 -0.10 0.00 -0.01 0.15 -0.01 0.00 0.17 0.01 0.00 0.13 -0.01 0.01 0.08 0.00 0.01 0.05 -0.01 -0.02 0.06 -0.02 0.02 0.00 -0.01 0.01 -0.15 -0.04 -0.03 -0.10 -0.04 0.02 -0.04 0.15 0.02 -0.19 0.09 -0.04 -0.09 0.03 -0.05 0.21 -0.04 0.05 0.22 -0.04 0.00 0.16 0.07 -0.01 0.14 -0.01 0.01 -0.14 -0.07 -0.05 -0.21 0.06 0.08 -0.20 -0.12 -0.06 -0.20 -0.10 -0.04 -0.06 -0.11 0.05 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