Gaussian 09 GINC-KIMIK2065 CBGUSER 000223162 EM64L-G09RevD.01 3-Dec-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 261.6222999999998 0 1 AuxInfo=1/0/N:6,18,14,13,8,7,17,11,15,16,19,10,9,12,1,4,3,5,2/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONNN2CCCC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s4s6;s3;s9;s4;s5s10;s9;s10;s2s11;s12;s5s13;s14;s1s16s18;s6;s6;s7;s7;s8;s8;s3;s4;s11;s11;s13;s14;s15;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14835.inp" -scrdir="/scratch/" chk=000223162.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 000223162 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 15 37 7 9 26 8 11 27 12 17 7 8 20 21 22 23 24 25 10 13 12 14 15 28 29 16 17 30 18 31 32 33 19 34 35 19 36 1.7277 1.4325 0.9773 1.4865 1.3859 1.0152 1.4961 1.4925 1.027 1.3879 1.3382 1.5346 1.5372 1.11 1.109 1.1151 1.1186 1.1124 1.1127 1.4534 1.3983 1.4272 1.4258 1.5396 1.1118 1.1118 1.4352 1.4144 1.0829 1.3738 1.0908 1.1039 1.1061 1.3686 1.0927 1.0988 1.4221 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 15 7 7 9 8 8 11 12 7 7 7 8 8 20 3 3 3 6 6 22 4 4 4 6 6 24 3 3 10 9 9 12 4 4 4 15 15 28 5 5 10 9 9 17 10 10 18 2 2 2 11 11 32 12 12 19 5 5 13 14 14 19 1 1 16 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 37 9 26 26 11 27 27 17 8 20 21 20 21 21 6 22 23 22 23 23 6 24 25 24 25 25 10 13 13 12 14 14 15 28 29 28 29 29 10 16 16 17 30 30 18 31 31 11 32 33 32 33 33 19 34 34 13 35 35 19 36 36 16 18 18 110.6995 122.2161 116.349 119.1556 111.8409 109.5068 109.4757 117.8367 112.8495 108.4682 110.7667 110.0247 109.5664 104.8555 110.6375 108.5584 110.3598 109.9095 110.0665 107.2347 109.4865 113.0735 108.0253 109.5484 110.1272 106.5163 119.0605 122.3106 118.5877 117.3615 123.8895 118.7488 108.0857 114.1091 109.085 109.5348 109.6732 106.3003 122.8408 117.4553 119.7039 119.3221 121.8182 118.8596 121.2945 119.2075 119.4979 109.2309 110.2312 102.8797 112.0542 112.5163 109.5458 118.7379 118.5003 122.7618 124.0474 116.2434 119.7091 118.8463 121.6542 119.4994 119.7116 117.6197 122.6687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 37 37 37 9 9 9 26 26 26 7 7 26 26 11 11 11 27 27 27 8 8 8 27 27 27 17 17 12 12 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 3 3 13 13 3 3 10 10 9 9 14 14 9 9 12 12 4 4 4 28 28 28 29 29 29 5 5 10 10 9 9 30 30 10 10 31 31 12 12 34 34 14 14 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 32 33 6 22 23 6 22 23 10 13 10 13 6 24 25 6 24 25 15 28 29 15 28 29 10 16 13 35 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 12 14 12 14 17 30 17 30 5 16 5 16 18 31 18 31 2 32 33 2 32 33 2 32 33 19 34 19 34 5 35 5 35 19 36 19 36 1 18 1 18 1 16 1 16 -70.8066 52.7244 169.4701 -178.6557 -57.9726 59.2825 18.6563 139.3394 -103.4055 -173.5092 8.8601 -11.2882 171.0812 178.6838 -58.8682 58.7499 -59.7794 62.6686 -179.7133 -172.9751 64.9166 -53.7828 65.4702 -56.6381 -175.3375 -0.0918 179.8218 -0.0352 -179.8966 -82.4795 157.6448 39.7541 155.3466 35.4709 -82.4198 40.7815 -79.0942 163.0152 -66.9338 168.5392 51.704 54.3613 -70.1657 172.9991 169.1416 44.6145 -72.2206 -177.0974 2.7301 0.6222 -179.5503 176.8913 -2.992 -0.7502 179.3666 -0.2039 179.8843 179.9594 0.0476 -179.8919 -0.0292 -0.0666 179.7961 -176.8507 60.7045 -63.2618 -51.9734 -174.4182 61.6155 64.3301 -58.1147 177.919 -179.9338 0.1021 -0.0173 -179.9814 0.4711 -179.6721 -179.6422 0.2147 0.0531 179.9648 -179.8092 0.1025 179.9873 0.0036 -0.0502 179.9661 179.9946 -0.0214 0.0809 -179.935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 9884 LenP2D= 31190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.66D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00243 0.00307 0.00354 0.00369 0.00454 0.00630 0.00757 0.01548 0.01656 0.01702 0.01772 0.01805 0.01870 0.01886 0.01966 0.01991 0.02006 0.02081 0.02116 0.02133 0.02180 0.02226 0.02297 0.03571 0.04187 0.04241 0.04424 0.04758 0.04904 0.05395 0.05474 0.05555 0.05976 0.08352 0.08883 0.08958 0.09006 0.11823 0.11910 0.12268 0.12386 0.12559 0.12595 0.13973 0.15687 0.15967 0.16004 0.16008 0.16029 0.16224 0.16678 0.19955 0.21629 0.21972 0.22033 0.22338 0.22408 0.22475 0.22832 0.23013 0.23646 0.24385 0.24793 0.25009 0.25093 0.27242 0.28484 0.29029 0.29552 0.30210 0.31748 0.31770 0.32207 0.32324 0.32405 0.32431 0.32465 0.32641 0.32765 0.33047 0.33259 0.33344 0.33816 0.34053 0.34538 0.34742 0.35034 0.35754 0.36795 0.37712 0.38777 0.40620 0.41412 0.42534 0.43483 0.44049 0.44606 0.45671 0.46921 0.48560 0.51262 0.51920 0.55465 0.57063 RFO step: Lambda=-5.24227372D-09. 1 2 0.00062337 0.00000017 0.00000102 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.45032 2.77700 1.87144 2.78020 2.61270 1.92673 2.79407 2.79494 1.94724 2.62885 2.55235 2.91278 2.92141 2.09336 2.09777 2.10001 2.09058 2.11170 2.09319 2.75499 2.67304 2.73875 2.70304 2.91357 2.10971 2.09607 2.70903 2.68502 2.06411 2.64352 2.07306 2.09598 2.08739 2.62649 2.06493 2.07353 2.68851 2.06610 1.90404 2.17052 2.03376 2.06686 2.01866 1.94056 1.94389 2.02467 1.96668 1.89490 1.92579 1.90784 1.91312 1.85178 1.93098 1.92954 1.90955 1.92656 1.87915 1.88676 1.93013 1.97482 1.87761 1.90651 1.90938 1.86325 2.10484 2.13114 2.04719 2.05622 2.15698 2.06999 1.92282 1.98882 1.88019 1.89425 1.90826 1.86762 2.16080 2.04061 2.08177 2.09073 2.11558 2.07681 2.12229 2.11351 2.04735 1.95396 1.95505 1.81834 1.91327 1.92919 1.89134 2.08809 2.05473 2.14037 2.18668 2.01923 2.07724 2.07047 2.11458 2.09812 2.08862 2.06088 2.13368 -1.16264 0.99478 3.03542 2.89627 -1.24721 0.82877 -0.41460 1.72510 -2.48210 3.12412 -0.02273 0.15478 -2.99207 2.93731 -1.20067 0.85304 -1.10647 1.03874 3.09245 -3.01953 1.12991 -0.93925 1.02589 -1.10785 3.10618 0.00501 -3.13871 0.00628 3.13940 -1.26132 2.88042 0.82458 2.90594 0.76450 -1.29134 0.88342 -1.25802 2.96932 -1.14092 2.95783 0.92408 0.96762 -1.21682 3.03261 2.99046 0.80602 -1.22773 -3.13908 0.00486 0.00752 -3.13173 -3.13402 0.01955 0.00249 -3.12713 -0.01187 3.13190 3.12750 -0.01192 -3.13310 0.01782 0.01085 -3.12141 -3.07131 1.03115 -1.05260 -0.88269 -3.06341 1.13603 1.14877 -1.03195 -3.11570 -3.13474 0.00588 0.00483 -3.13774 -0.01019 3.14014 3.11969 -0.01317 -0.00246 -3.13952 3.13014 -0.00692 -3.14128 0.00383 0.00133 -3.13674 3.13995 -0.00512 -0.00614 3.13198 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00102 -0.00103 -0.00103 -0.00013 -0.00013 -0.00015 -0.00072 -0.00072 -0.00073 0.00003 -0.00011 0.00063 0.00049 0.00036 0.00033 0.00031 0.00014 0.00011 0.00009 -0.00035 -0.00033 -0.00033 -0.00013 -0.00011 -0.00012 0.00003 0.00005 0.00001 0.00011 -0.00007 -0.00009 -0.00010 -0.00012 -0.00014 -0.00015 -0.00009 -0.00011 -0.00011 -0.00036 -0.00029 -0.00032 -0.00032 -0.00025 -0.00028 -0.00034 -0.00027 -0.00029 0.00000 -0.00001 0.00013 0.00012 0.00004 0.00007 -0.00010 -0.00007 -0.00010 -0.00013 -0.00009 -0.00012 0.00012 0.00021 0.00012 0.00020 0.00005 0.00007 0.00005 0.00001 0.00003 0.00001 0.00004 0.00006 0.00004 0.00001 0.00001 0.00003 0.00004 0.00002 -0.00008 0.00000 -0.00011 -0.00003 0.00001 -0.00011 -0.00007 0.00001 0.00006 0.00001 0.00006 -0.00001 -0.00006 -0.00006 -0.00010 3.45035 2.77701 1.87143 2.78019 2.61276 1.92676 2.79411 2.79498 1.94726 2.62884 2.55235 2.91277 2.92138 2.09337 2.09777 2.10003 2.09058 2.11171 2.09319 2.75498 2.67303 2.73875 2.70304 2.91356 2.10971 2.09606 2.70904 2.68502 2.06411 2.64353 2.07305 2.09598 2.08739 2.62648 2.06493 2.07353 2.68851 2.06609 1.90406 2.17050 2.03372 2.06684 2.01856 1.94051 1.94383 2.02468 1.96670 1.89491 1.92576 1.90787 1.91312 1.85176 1.93098 1.92956 1.90951 1.92655 1.87918 1.88676 1.93014 1.97476 1.87763 1.90652 1.90940 1.86325 2.10483 2.13116 2.04719 2.05621 2.15696 2.07001 1.92282 1.98879 1.88020 1.89425 1.90828 1.86763 2.16080 2.04062 2.08177 2.09074 2.11557 2.07681 2.12228 2.11349 2.04737 1.95391 1.95505 1.81835 1.91329 1.92921 1.89134 2.08807 2.05474 2.14037 2.18667 2.01923 2.07726 2.07046 2.11459 2.09813 2.08861 2.06086 2.13371 -1.16366 0.99375 3.03439 2.89614 -1.24734 0.82863 -0.41532 1.72438 -2.48284 3.12414 -0.02284 0.15540 -2.99158 2.93767 -1.20033 0.85335 -1.10633 1.03885 3.09254 -3.01988 1.12959 -0.93958 1.02576 -1.10796 3.10606 0.00504 -3.13866 0.00630 3.13951 -1.26140 2.88033 0.82448 2.90583 0.76437 -1.29149 0.88333 -1.25813 2.96921 -1.14128 2.95754 0.92376 0.96730 -1.21707 3.03234 2.99012 0.80575 -1.22802 -3.13908 0.00485 0.00765 -3.13160 -3.13398 0.01962 0.00239 -3.12719 -0.01197 3.13177 3.12740 -0.01204 -3.13298 0.01803 0.01097 -3.12121 -3.07126 1.03122 -1.05255 -0.88267 -3.06338 1.13604 1.14881 -1.03189 -3.11566 -3.13473 0.00590 0.00486 -3.13770 -0.01017 3.14006 3.11968 -0.01328 -0.00249 -3.13951 3.13003 -0.00699 -3.14127 0.00389 0.00134 -3.13668 3.13993 -0.00518 -0.00619 3.13188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.003155 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184602e-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 R36 R37 R38 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 15 37 7 9 26 8 11 27 12 17 7 8 20 21 22 23 24 25 10 13 12 14 15 28 29 16 17 30 18 31 32 33 19 34 35 19 36 1.8258 1.4695 0.9903 1.4712 1.3826 1.0196 1.4786 1.479 1.0304 1.3911 1.3506 1.5414 1.5459 1.1078 1.1101 1.1113 1.1063 1.1175 1.1077 1.4579 1.4145 1.4493 1.4304 1.5418 1.1164 1.1092 1.4336 1.4208 1.0923 1.3989 1.097 1.1091 1.1046 1.3899 1.0927 1.0973 1.4227 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 15 7 7 9 8 8 11 12 7 7 7 8 8 20 3 3 3 6 6 22 4 4 4 6 6 24 3 3 10 9 9 12 4 4 4 15 15 28 5 5 10 9 9 17 10 10 18 2 2 2 11 11 32 12 12 19 5 5 13 14 14 19 1 1 16 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 37 9 26 26 11 27 27 17 8 20 21 20 21 21 6 22 23 22 23 23 6 24 25 24 25 25 10 13 13 12 14 14 15 28 29 28 29 29 10 16 16 17 30 30 18 31 31 11 32 33 32 33 33 19 34 34 13 35 35 19 36 36 16 18 18 109.0932 124.3618 116.5258 118.4223 115.6605 111.1857 111.3768 116.0052 112.6826 108.57 110.3398 109.3115 109.6139 106.0991 110.6371 110.5546 109.4089 110.3835 107.6674 108.1035 110.5885 113.1491 107.579 109.2351 109.3992 106.7563 120.5987 122.1053 117.2953 117.8125 123.5856 118.6018 110.1697 113.9511 107.7272 108.5323 109.3354 107.0066 123.8047 116.9184 119.2768 119.7903 121.2137 118.9926 121.5984 121.0953 117.3043 111.9538 112.0161 104.1832 109.6224 110.5345 108.3659 119.6388 117.7271 122.6341 125.2876 115.6935 119.0172 118.6295 121.1565 120.2136 119.6692 118.0795 122.251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 37 37 37 9 9 9 26 26 26 7 7 26 26 11 11 11 27 27 27 8 8 8 27 27 27 17 17 12 12 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 3 3 13 13 3 3 10 10 9 9 14 14 9 9 12 12 4 4 4 28 28 28 29 29 29 5 5 10 10 9 9 30 30 10 10 31 31 12 12 34 34 14 14 36 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 15 15 15 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 32 33 6 22 23 6 22 23 10 13 10 13 6 24 25 6 24 25 15 28 29 15 28 29 10 16 13 35 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 12 14 12 14 17 30 17 30 5 16 5 16 18 31 18 31 2 32 33 2 32 33 2 32 33 19 34 19 34 5 35 5 35 19 36 19 36 1 18 1 18 1 16 1 -66.6142 56.9965 173.9165 165.9443 -71.4599 47.4851 -23.755 98.8408 -142.2141 178.9987 -1.3022 8.868 -171.4329 168.2952 -68.7931 48.8757 -63.3961 59.5156 177.1844 -173.0065 64.7394 -53.8148 58.7792 -63.4749 177.9709 0.2872 -179.8347 0.36 179.8744 -72.2683 165.0361 47.245 166.4983 43.8028 -73.9883 50.6162 -72.0793 170.1296 -65.3697 169.4712 52.9457 55.4405 -69.7186 173.756 171.3407 46.1816 -70.3438 -179.8559 0.2785 0.4309 -179.4347 -179.5661 1.1202 0.1424 -179.1712 -0.68 179.4446 179.1925 -0.6829 -179.5136 1.0212 0.6218 -178.8434 -175.9732 59.0806 -60.3093 -50.5742 -175.5204 65.0896 65.8199 -59.1263 -178.5163 -179.6072 0.3371 0.2766 -179.779 -0.5839 179.9165 178.7449 -0.7546 -0.141 -179.8813 179.3436 -0.3967 -179.9823 0.2197 0.0762 -179.7218 179.9056 -0.2933 -0.3516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6,18,14,13,8,7,17,11,15,16,19,10,9,12,1,4,3,5,2/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONNN2CCCC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s4s6;s3;s9;s4;s5s10;s9;s10;s2s11;s12;s5s13;s14;s1s16s18;s6;s6;s7;s7;s8;s8;s3;s4;s11;s11;s13;s14;s15;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.353418 0.000000 6.797262 7.300760 0.000000 10.202361 3.714714 4.035497 0.000000 5.094403 10.181355 4.235584 7.668835 0.000000 9.087003 6.173290 2.484523 2.477014 6.606569 0.000000 8.264791 6.561727 1.486545 3.058510 5.196037 1.534592 0.000000 9.337798 4.895241 3.236892 1.496095 7.287549 1.537189 2.559286 0.000000 5.980210 8.081099 1.385938 5.101006 2.850586 3.802183 2.515422 4.511741 0.000000 4.527834 8.920373 2.447458 6.174485 2.472171 4.916774 3.832836 5.448116 1.453402 0.000000 10.713838 2.423913 5.152940 1.492526 8.588282 3.822087 4.410582 2.475357 6.142084 7.036395 0.000000 4.013553 9.921694 3.726108 7.364082 1.387929 6.208233 4.975718 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-143.1658 -301.8722 -115.9699 -2110.6780 -2044.5833 -412.9607 -27.3981 -74.9962 -23.5681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6,18,14,13,8,7,17,11,15,16,19,10,9,12,1,4,3,5,2/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONNN2CCCC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s4s6;s3;s9;s4;s5s10;s9;s10;s2s11;s12;s5s13;s14;s1s16s18;s6;s6;s7;s7;s8;s8;s3;s4;s11;s11;s13;s14;s15;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.767719 0.000000 6.949351 6.985938 0.000000 10.079867 3.784999 3.863518 0.000000 5.190760 8.972556 4.289155 7.217049 0.000000 9.210323 6.248394 2.477665 2.486698 6.646759 0.000000 8.409802 6.514088 1.471221 3.061808 5.259866 1.541376 0.000000 9.316838 4.994791 3.128673 1.478556 7.029135 1.545943 2.569744 0.000000 6.112865 7.419369 1.382584 4.786183 2.906578 3.793203 2.524317 4.307296 0.000000 4.655796 8.243625 2.467579 5.887889 2.505809 4.916716 3.850920 5.269125 1.457876 0.000000 10.316080 2.496146 4.842134 1.479017 7.717007 3.839259 4.334235 2.503510 5.576130 6.482543 0.000000 4.127747 8.958179 3.763482 6.990782 1.391127 6.226007 5.013709 6.553549 2.489474 1.449285 7.478204 0.000000 6.845269 7.435369 2.447688 5.111206 2.461764 4.450101 2.964919 5.004139 1.414511 2.453075 5.893330 2.782871 0.000000 4.095752 8.668227 2.952913 6.242615 3.777953 5.119523 4.421902 5.355056 2.545300 1.430390 6.767021 2.476137 3.793787 0.000000 11.204754 1.469523 5.801199 2.477330 8.107843 4.934466 5.167203 3.837562 6.325662 7.311230 1.541797 8.113687 6.315624 7.815295 0.000000 2.788849 9.967978 4.953134 8.175164 2.407490 7.400378 6.302433 7.645086 3.803024 2.487481 8.550313 1.433557 4.216286 2.835137 9.242532 0.000000 6.404980 8.237335 3.732645 6.359834 1.350648 5.860697 4.385176 6.328366 2.452897 2.789675 6.975361 2.325322 1.420849 4.216412 7.254192 3.624893 0.000000 2.793400 9.688184 4.351176 7.523801 4.247608 6.477288 5.820604 6.628301 3.822114 2.469769 7.916259 2.858333 4.920860 1.398890 8.959562 2.462966 5.032505 0.000000 1.825829 10.279745 5.160189 8.382538 3.682528 7.482827 6.610019 7.655543 4.287065 2.830200 8.722051 2.440804 5.061255 2.426549 9.598402 1.389879 4.765435 1.422697 0.000000 10.256372 6.433499 3.410418 2.698659 7.423469 1.107757 2.165756 2.179390 4.651449 5.877635 4.147100 7.130879 5.091634 6.167155 5.055753 8.362103 6.509703 7.535304 8.511314 0.000000 8.969145 7.145590 2.672477 3.437629 6.952257 1.110089 2.190349 2.185036 4.049728 4.960666 4.672023 6.353601 4.939126 4.901221 5.902415 7.406691 6.315792 6.189821 7.316797 1.772404 0.000000 8.810874 7.418555 2.132484 3.951567 5.440826 2.191802 1.111280 3.516269 2.934092 4.268647 5.306252 5.319795 3.127720 4.928302 6.018526 6.631214 4.488418 6.298630 7.015125 2.410976 2.618629 0.000000 8.774743 5.719362 2.114257 2.610959 5.170718 2.152844 1.106287 2.687263 2.764417 4.163821 3.783101 5.144397 2.788362 4.935553 4.352967 6.498717 4.149562 6.310487 6.960761 2.564302 3.078559 1.795228 0.000000 9.924063 5.321701 4.030931 2.175760 8.041423 2.185618 3.518334 1.117466 5.276991 6.126516 2.896044 7.466352 6.072191 6.008062 4.316257 8.473331 7.398491 7.205618 8.342006 2.577165 2.430632 4.355720 3.757565 0.000000 8.357154 5.047896 2.769352 2.098171 6.415558 2.180458 2.759484 1.107667 3.801967 4.539769 2.657173 5.816966 4.665653 4.512660 4.056889 6.806082 5.886172 5.716338 6.744056 3.091163 2.584192 3.828303 2.897449 1.785878 0.000000 6.683360 7.388576 1.019584 4.198580 4.859531 2.569848 2.131636 3.144231 2.071953 2.639526 5.119250 4.070732 3.350689 2.591002 6.271194 5.052047 4.521859 3.945383 4.980812 3.598491 2.363348 2.752085 2.947675 3.828536 2.670808 0.000000 11.011617 4.044254 4.529932 1.030437 7.962290 2.739745 3.464479 2.085458 5.508841 6.708826 2.088137 7.812600 5.722456 7.102251 2.696238 9.047647 7.004015 8.418769 9.288470 2.516741 3.701395 4.145403 3.024348 2.494492 2.973402 4.885631 0.000000 10.934738 2.669965 5.611805 2.185061 8.700321 4.332139 5.113945 2.876526 6.461420 7.292724 1.116412 8.358875 6.903515 7.406109 2.172026 9.361346 8.013351 8.503783 9.406612 4.571359 5.015491 6.076451 4.709125 2.830184 3.094309 5.730149 2.532457 0.000000 9.382713 2.797930 4.510076 2.101623 7.068861 4.051473 4.345519 2.695688 5.088842 5.804962 1.109191 6.746965 5.505553 6.028995 2.177130 7.721128 6.480247 7.085352 7.850033 4.614745 4.782920 5.407017 3.843995 3.198021 2.372092 4.738898 2.978194 1.789147 0.000000 7.933553 7.097141 2.725775 4.702925 3.419078 4.157788 2.654122 4.800410 2.189816 3.462535 5.602389 3.872707 1.092280 4.718801 5.876122 5.305444 2.171717 5.926911 6.142436 4.591471 4.811746 2.665069 2.240662 5.889436 4.693738 3.730364 5.156943 6.640683 5.410383 0.000000 4.930552 8.390243 2.675152 5.731093 4.698898 4.450025 4.052440 4.661576 2.816959 2.206871 6.310035 3.483072 4.211093 1.097014 7.506353 3.931407 4.920120 2.137341 3.408799 5.516081 4.083474 4.627627 4.707294 5.178893 3.848088 1.979165 6.559015 6.835163 5.644240 4.973352 0.000000 10.756929 2.147488 5.438248 2.721265 7.297713 4.945630 4.841423 4.078973 5.764221 6.784520 2.180803 7.451401 5.554421 7.464435 1.109146 8.625906 6.391518 8.613716 9.121213 5.112428 5.975652 5.632954 3.886260 4.790472 4.209496 6.055062 3.032289 3.092860 2.504005 5.080121 7.294311 0.000000 12.139329 2.043304 6.345548 2.743102 8.864366 5.127119 5.487333 4.170225 6.974018 8.075270 2.189074 8.920592 6.902494 8.604520 1.104597 10.112407 7.908353 9.810925 10.488535 5.007564 6.119234 6.213908 4.685855 4.531128 4.642044 6.829590 2.526646 2.546604 3.099025 6.322336 8.239382 1.795104 0.000000 2.958906 10.614499 5.896939 9.033460 2.586221 8.358194 7.181197 8.603514 4.657307 3.464875 9.363486 2.169504 4.813355 3.927601 9.938567 1.092715 3.930284 3.465166 2.182618 9.287367 8.419022 7.457456 7.290871 9.469662 7.776334 6.079954 9.897320 10.213907 8.524577 5.869075 5.024031 9.250080 10.819390 0.000000 7.267519 8.495618 4.618521 6.862004 2.076852 6.535242 5.029868 7.017070 3.440507 3.886908 7.458234 3.308927 2.176074 5.313025 7.527433 4.482263 1.097263 6.093120 5.718919 7.059416 7.089255 5.024577 4.638101 8.116426 6.671394 5.482838 7.418447 8.539621 7.042501 2.482561 6.007741 6.570199 8.116578 4.582552 0.000000 2.909584 10.177515 5.024338 8.008762 5.340172 6.911510 6.462890 6.991690 4.717754 3.464884 8.354022 3.951480 5.911032 2.175977 9.504625 3.444454 6.108362 1.093332 2.187453 7.980553 6.490529 6.970663 7.033210 7.420293 6.062672 4.435339 8.902675 8.821347 7.515779 6.877025 2.468092 9.265604 10.354782 4.361368 7.176481 0.000000 11.106756 0.990325 6.857459 4.089814 8.524246 6.443057 6.590348 5.154731 7.163177 7.843769 2.733982 8.477077 7.214807 8.239883 2.022948 9.397176 7.907795 9.165716 9.692685 6.783500 7.294881 7.552943 5.812154 5.547823 4.992056 7.238700 4.559083 3.004677 2.625122 7.008450 8.034788 2.401167 2.876877 10.009118 8.202073 9.650228 0.000000 0.5054024 0.1187756 0.1169703 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10030 LenP2D= 31640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 216 216 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1242.35944901109 -1242.43401731718 -0.074568306086 -1242.62749865614 -0.193481338954 -1242.60491543071 0.022583225428 -1242.67638842545 -0.071472994740 -1242.68043984020 -0.004051414755 -1242.68055661039 -0.000116770191 -1242.68062850341 -0.000071893020 -1242.68063256182 -0.000004058404 -1242.68062449452 0.000008067301 -1242.68062494537 -0.000000450856 -1242.68062492041 0.000000024961 -1242.68062506879 -0.000000148374 -1242.68062507471 -0.000000005927 -1242.68062507552 -0.000000000808 -1242.68062507558 -0.000000000063 -1242.68062507559 -0.000000000010 -1242.68062508 17 1.238058119656e+03 -5.757840065608e+03 1.855786507535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04959864e+00 8.39721408e-02 -1.25437705e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036961421 -0.025503926 -0.007781289 0.022977670 -0.015682552 0.006084551 0.009666289 0.007116035 0.009651263 -0.006383424 -0.015675109 -0.012667150 -0.014844190 -0.002278661 0.004885482 0.000872487 0.003112756 -0.003494713 -0.009409384 0.003351333 0.002559540 0.001460708 0.003187137 0.006446200 0.004442285 -0.008827267 -0.016387285 0.004873535 0.001863217 -0.000737723 -0.005082786 0.012209221 0.008385919 -0.007511825 0.003535946 0.008913583 0.000566960 0.004606637 0.005586215 0.015927133 0.010058314 0.002556472 -0.000100897 0.001878315 -0.004435648 0.006502842 0.015090436 0.012815703 0.001693721 0.001806413 0.001822835 -0.008628815 -0.006861889 -0.002699917 0.022239862 0.005690225 -0.005919045 0.001340699 -0.002785127 0.001045547 -0.002305475 0.000369160 0.001191565 -0.000021643 -0.004362729 -0.000952500 -0.000084923 0.001222545 -0.005644040 0.002206019 -0.000603813 -0.001636170 0.002044451 0.001442164 0.000760523 -0.000257131 -0.001947209 -0.002439450 0.002415168 0.004496549 0.000325835 0.002240460 0.000733051 -0.000555689 -0.000525299 0.003232061 0.001245765 0.005385609 0.003343450 0.000855442 0.000829321 -0.003028413 -0.004363234 -0.004997075 0.006067084 -0.001766224 -0.005343279 0.003710225 -0.002289902 0.000653755 0.000597649 0.000394710 0.000153471 -0.000689076 -0.000746937 0.000055383 -0.002348554 -0.002612386 -0.006090262 -0.008125596 0.001602151 0.036961421 0.007830349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1242.69189213556 -1242.69192834463 -0.000036209070 -1242.69192838778 -0.000000043144 -1242.69192852373 -0.000000135949 -1242.69192854615 -0.000000022424 -1242.69192855142 -0.000000005272 -1242.69192855165 -0.000000000225 -1242.69192855171 -0.000000000061 -1242.69192855174 -0.000000000032 -1242.69192855 9 1.237519500660e+03 -5.766095125968e+03 1.860228913092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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0.72291 0.65154 0.89046 0.88161 0.88672 0.16587 0.12574 0.16017 1.17430 0.81428 0.73108 0.63401 0.80197 0.88828 0.94827 0.05898 0.13215 0.15422 1.17434 0.81428 0.73127 0.62115 0.88748 0.90012 0.83623 0.17367 0.11695 0.10066 1.17440 0.81399 0.76897 0.28398 0.85052 0.84134 0.87678 -0.03881 0.06026 -0.00802 1.17427 0.81384 0.74550 0.47388 0.88508 0.84864 0.89458 -0.07064 0.09359 -0.12808 1.17435 0.81428 0.73552 0.60640 0.92948 0.82023 0.87908 0.19038 0.11505 0.08982 1.17439 0.81383 0.76390 0.40984 0.89434 0.82454 0.85495 0.02242 0.13667 0.13113 1.17427 0.81414 0.74218 0.53081 0.90962 0.86087 0.88283 0.15109 0.22445 0.03056 1.17436 0.81404 0.74942 0.54366 0.89656 0.83016 0.89244 0.16144 0.16264 0.11354 1.17443 0.81422 0.74371 0.61273 0.93560 0.76571 0.87557 0.19403 0.09197 0.12138 1.17437 0.81398 0.75419 0.54091 0.90258 0.81637 0.90107 0.18345 0.12772 0.08014 1.17444 0.81409 0.76811 0.51065 0.85068 0.80647 0.91952 0.17410 0.18944 0.17917 1.17437 0.81407 0.75064 0.53996 0.87500 0.84361 0.90018 0.03149 0.20056 0.14433 1.17451 0.81397 0.75052 0.65303 0.78400 0.81738 0.93089 0.00898 0.13583 0.02087 0.51198 0.27319 0.51212 0.28673 0.51390 0.26190 0.50827 0.24592 0.51387 0.28173 0.51445 0.27294 0.50054 0.20398 0.50608 0.24919 0.51114 0.28007 0.51532 0.28182 0.51530 0.25188 0.51888 0.28609 0.51325 0.27858 0.51675 0.27562 0.50715 0.20635 0.51727 0.24924 0.51208 0.23347 0.49053 0.17251 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060996 -0.440388 -0.416626 -0.307449 -0.048595 -0.473466 -0.337524 -0.356146 0.376596 0.269341 -0.354570 -0.026015 -0.320808 -0.338244 -0.329346 -0.294779 -0.386675 -0.274220 -0.089977 0.214829 0.201151 0.224196 0.245806 0.204403 0.212607 0.295475 0.244722 0.208790 0.202862 0.232822 0.195031 0.208168 0.207627 0.286505 0.233487 0.254452 0.336955 0.00000 1.94986891e+00 6.60993310e-01 -1.65642393e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9561 1.6801 -4.2102 6.7165 -149.9419 -118.9852 -117.1209 8.4278 -7.2028 0.3163 -21.2592 9.6974 11.5618 8.4278 -7.2028 0.3163 54.8016 49.1527 5.0719 45.8737 104.2992 -63.7606 23.2732 15.0082 17.6607 12.2619 -10751.1226 -1514.6673 -1406.9934 103.4897 -868.5386 -385.6659 -72.0606 -299.4172 -22.0591 -1984.7733 -1990.9836 -452.1641 60.3330 -103.6338 -63.0519 0 -1242.6919286 4.588E-9 6.486E-6 -15.8057018,7.2098127,8.5958891,6.2658653,-5.3551314,0.2351754 C01 [X(C14H18Cl1N3O1)] 1.9498689 0.6609933 -1.6564239 @ -0.000004238 0.000001226 -0.000009564 -0.000007612 -0.000014116 -0.000015654 0.000022160 -0.000013399 0.000001082 0.000002523 -0.000004384 -0.000000853 0.000003418 -0.000004554 -0.000005159 -0.000001958 0.000000396 0.000009149 0.000007117 0.000004935 -0.000006170 -0.000003712 0.000005730 0.000007429 -0.000031912 0.000013334 0.000014581 0.000004606 0.000000483 0.000000378 0.000000499 -0.000003388 -0.000001115 0.000004327 -0.000000769 0.000003299 0.000005403 -0.000006435 0.000001056 0.000001518 0.000002682 -0.000009006 0.000000207 -0.000000227 0.000002489 -0.000006116 -0.000001040 -0.000004412 -0.000007778 0.000005005 0.000001970 -0.000002248 0.000003093 -0.000007752 0.000006684 0.000010903 -0.000002745 0.000002683 0.000004827 0.000004105 0.000002759 0.000004293 0.000002614 -0.000000239 0.000002276 0.000006183 -0.000002707 -0.000002266 0.000007047 0.000002896 0.000001684 0.000001825 -0.000001887 0.000000548 -0.000001350 0.000004856 0.000006745 -0.000013954 0.000002490 0.000000832 0.000004898 -0.000000044 -0.000001167 -0.000000375 -0.000000823 -0.000002113 -0.000001576 -0.000000575 -0.000003505 0.000003857 0.000003739 0.000004823 0.000001694 -0.000003058 -0.000008595 0.000000036 -0.000001586 -0.000001739 0.000005433 -0.000001020 -0.000001648 -0.000005739 -0.000000117 -0.000009202 0.000003839 0.000000051 0.000006224 -0.000005331 -0.000000308 -0.000001492 0.000007790 261.6222999999998 AuxInfo=1/0/N:6,18,14,13,8,7,17,11,15,16,19,10,9,12,1,4,3,5,2/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONNN2CCCC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s4s6;s3;s9;s4;s5s10;s9;s10;s2s11;s12;s5s13;s14;s1s16s18;s6;s6;s7;s7;s8;s8;s3;s4;s11;s11;s13;s14;s15;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000223162 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.6222999999998 0 1 AuxInfo=1/0/N:6,18,14,13,8,7,17,11,15,16,19,10,9,12,1,4,3,5,2/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONNN2CCCC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s4s6;s3;s9;s4;s5s10;s9;s10;s2s11;s12;s5s13;s14;s1s16s18;s6;s6;s7;s7;s8;s8;s3;s4;s11;s11;s13;s14;s15;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15766.inp" -scrdir="/scratch/" chk=000223162-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 000223162 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000285 0.000062 0.080000 0.028301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.363407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1425.6548020036 234 540 234 74 74 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6,18,14,13,8,7,17,11,15,16,19,10,9,12,1,4,3,5,2/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONNN2CCCC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s4s6;s3;s9;s4;s5s10;s9;s10;s2s11;s12;s5s13;s14;s1s16s18;s6;s6;s7;s7;s8;s8;s3;s4;s11;s11;s13;s14;s15;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.767719 0.000000 6.949350 6.985938 0.000000 10.079868 3.784999 3.863519 0.000000 5.190760 8.972555 4.289155 7.217050 0.000000 9.210324 6.248393 2.477665 2.486697 6.646759 0.000000 8.409803 6.514088 1.471222 3.061808 5.259867 1.541376 0.000000 9.316839 4.994791 3.128674 1.478556 7.029136 1.545944 2.569744 0.000000 6.112865 7.419370 1.382583 4.786184 2.906578 3.793203 2.524317 4.307297 0.000000 4.655796 8.243626 2.467579 5.887890 2.505809 4.916716 3.850920 5.269125 1.457875 0.000000 10.316080 2.496147 4.842134 1.479017 7.717007 3.839259 4.334235 2.503509 5.576130 6.482543 0.000000 4.127747 8.958179 3.763481 6.990783 1.391127 6.226007 5.013709 6.553550 2.489474 1.449285 7.478203 0.000000 6.845269 7.435369 2.447689 5.111206 2.461764 4.450101 2.964919 5.004140 1.414512 2.453075 5.893330 2.782871 0.000000 4.095752 8.668227 2.952913 6.242615 3.777953 5.119523 4.421903 5.355057 2.545299 1.430390 6.767021 2.476137 3.793787 0.000000 11.204754 1.469523 5.801199 2.477330 8.107842 4.934465 5.167203 3.837561 6.325662 7.311230 1.541797 8.113687 6.315624 7.815294 0.000000 2.788848 9.967978 4.953134 8.175164 2.407490 7.400378 6.302434 7.645086 3.803024 2.487481 8.550313 1.433558 4.216286 2.835137 9.242531 0.000000 6.404979 8.237335 3.732644 6.359834 1.350648 5.860696 4.385176 6.328367 2.452897 2.789675 6.975361 2.325322 1.420849 4.216412 7.254192 3.624894 0.000000 2.793400 9.688183 4.351175 7.523801 4.247608 6.477288 5.820604 6.628301 3.822113 2.469769 7.916259 2.858333 4.920860 1.398890 8.959562 2.462966 5.032505 0.000000 1.825829 10.279744 5.160188 8.382539 3.682528 7.482827 6.610019 7.655544 4.287065 2.830200 8.722051 2.440803 5.061255 2.426549 9.598401 1.389878 4.765435 1.422698 0.000000 10.256373 6.433498 3.410419 2.698658 7.423469 1.107756 2.165755 2.179390 4.651450 5.877635 4.147099 7.130878 5.091635 6.167155 5.055753 8.362103 6.509702 7.535304 8.511314 0.000000 8.969145 7.145590 2.672478 3.437629 6.952258 1.110090 2.190349 2.185037 4.049728 4.960667 4.672023 6.353601 4.939126 4.901221 5.902414 7.406691 6.315792 6.189821 7.316797 1.772404 0.000000 8.810874 7.418555 2.132484 3.951568 5.440827 2.191802 1.111280 3.516270 2.934092 4.268647 5.306252 5.319795 3.127721 4.928303 6.018526 6.631214 4.488418 6.298630 7.015125 2.410977 2.618629 0.000000 8.774743 5.719362 2.114258 2.610959 5.170718 2.152844 1.106288 2.687263 2.764418 4.163821 3.783100 5.144397 2.788362 4.935553 4.352966 6.498717 4.149561 6.310487 6.960761 2.564302 3.078560 1.795229 0.000000 9.924063 5.321701 4.030932 2.175760 8.041424 2.185618 3.518334 1.117465 5.276991 6.126517 2.896044 7.466352 6.072191 6.008062 4.316257 8.473331 7.398491 7.205618 8.342006 2.577165 2.430632 4.355720 3.757566 0.000000 8.357153 5.047896 2.769352 2.098171 6.415557 2.180458 2.759483 1.107667 3.801966 4.539769 2.657173 5.816966 4.665653 4.512660 4.056888 6.806081 5.886171 5.716338 6.744056 3.091163 2.584192 3.828303 2.897448 1.785879 0.000000 6.683360 7.388575 1.019584 4.198580 4.859531 2.569848 2.131637 3.144232 2.071952 2.639526 5.119250 4.070731 3.350690 2.591002 6.271193 5.052047 4.521859 3.945382 4.980812 3.598492 2.363349 2.752085 2.947676 3.828537 2.670808 0.000000 11.011618 4.044254 4.529933 1.030437 7.962290 2.739746 3.464479 2.085458 5.508842 6.708826 2.088137 7.812600 5.722457 7.102252 2.696237 9.047647 7.004016 8.418770 9.288470 2.516740 3.701396 4.145404 3.024348 2.494493 2.973402 4.885631 0.000000 10.934739 2.669965 5.611806 2.185061 8.700321 4.332140 5.113945 2.876526 6.461421 7.292725 1.116413 8.358875 6.903516 7.406109 2.172025 9.361346 8.013351 8.503783 9.406612 4.571359 5.015491 6.076452 4.709125 2.830184 3.094309 5.730149 2.532457 0.000000 9.382714 2.797930 4.510077 2.101624 7.068861 4.051473 4.345520 2.695688 5.088843 5.804963 1.109191 6.746966 5.505554 6.028995 2.177129 7.721129 6.480247 7.085352 7.850033 4.614745 4.782920 5.407018 3.843995 3.198021 2.372092 4.738899 2.978195 1.789148 0.000000 7.933553 7.097141 2.725775 4.702926 3.419078 4.157788 2.654122 4.800410 2.189816 3.462535 5.602389 3.872707 1.092280 4.718801 5.876122 5.305445 2.171716 5.926911 6.142435 4.591471 4.811746 2.665069 2.240662 5.889436 4.693737 3.730365 5.156943 6.640684 5.410383 0.000000 4.930552 8.390242 2.675152 5.731094 4.698898 4.450026 4.052441 4.661577 2.816959 2.206871 6.310035 3.483072 4.211094 1.097014 7.506353 3.931406 4.920120 2.137340 3.408799 5.516081 4.083474 4.627627 4.707295 5.178894 3.848088 1.979165 6.559016 6.835163 5.644241 4.973352 0.000000 10.756929 2.147487 5.438248 2.721265 7.297713 4.945630 4.841424 4.078973 5.764222 6.784521 2.180803 7.451401 5.554421 7.464435 1.109146 8.625906 6.391518 8.613716 9.121213 5.112428 5.975652 5.632955 3.886260 4.790472 4.209496 6.055063 3.032289 3.092860 2.504005 5.080121 7.294312 0.000000 12.139328 2.043304 6.345548 2.743102 8.864365 5.127119 5.487333 4.170224 6.974018 8.075270 2.189074 8.920592 6.902494 8.604520 1.104598 10.112406 7.908352 9.810925 10.488535 5.007563 6.119234 6.213909 4.685854 4.531128 4.642044 6.829590 2.526646 2.546604 3.099025 6.322336 8.239382 1.795103 0.000000 2.958906 10.614499 5.896939 9.033460 2.586221 8.358194 7.181198 8.603515 4.657307 3.464875 9.363486 2.169504 4.813354 3.927601 9.938567 1.092716 3.930284 3.465166 2.182618 9.287367 8.419023 7.457456 7.290871 9.469663 7.776333 6.079954 9.897320 10.213908 8.524577 5.869075 5.024031 9.250080 10.819390 0.000000 7.267519 8.495618 4.618521 6.862004 2.076852 6.535242 5.029868 7.017071 3.440507 3.886908 7.458234 3.308928 2.176073 5.313025 7.527432 4.482264 1.097264 6.093120 5.718919 7.059416 7.089255 5.024578 4.638101 8.116426 6.671393 5.482838 7.418447 8.539622 7.042501 2.482560 6.007741 6.570199 8.116578 4.582552 0.000000 2.909584 10.177515 5.024337 8.008762 5.340172 6.911511 6.462890 6.991690 4.717753 3.464884 8.354021 3.951479 5.911032 2.175976 9.504625 3.444453 6.108362 1.093331 2.187453 7.980554 6.490529 6.970663 7.033210 7.420293 6.062672 4.435339 8.902676 8.821347 7.515779 6.877025 2.468092 9.265604 10.354782 4.361368 7.176480 0.000000 11.106756 0.990324 6.857459 4.089814 8.524246 6.443057 6.590347 5.154730 7.163178 7.843770 2.733982 8.477077 7.214807 8.239883 2.022948 9.397176 7.907796 9.165716 9.692685 6.783499 7.294881 7.552943 5.812153 5.547823 4.992056 7.238700 4.559082 3.004676 2.625121 7.008450 8.034788 2.401166 2.876876 10.009118 8.202073 9.650228 0.000000 C14H18ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6,18,14,13,8,7,17,11,15,16,19,10,9,12,1,4,3,5,2/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONNN2CCCC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s4s6;s3;s9;s4;s5s10;s9;s10;s2s11;s12;s5s13;s14;s1s16s18;s6;s6;s7;s7;s8;s8;s3;s4;s11;s11;s13;s14;s15;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5054024 0.1187756 0.1169703 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= 11935 NPrTT= 59792 LenC2= 10030 LenP2D= 31640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 216 216 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1242.38457209770 -1242.44674579177 -0.062173694070 -1242.63075096881 -0.184005177039 -1242.60705397903 0.023696989776 -1242.68684601860 -0.079792039570 -1242.69135862140 -0.004512602801 -1242.69155250460 -0.000193883197 -1242.69164169906 -0.000089194465 -1242.69164956071 -0.000007861648 -1242.69199659309 -0.000347032375 -1242.69199702829 -0.000000435202 -1242.69199705432 -0.000000026037 -1242.69199720601 -0.000000151683 -1242.69199722182 -0.000000015808 -1242.69199722315 -0.000000001333 -1242.69199722331 -0.000000000157 -1242.69199722335 -0.000000000040 -1242.69199722 17 1.237518959456e+03 -5.766094059433e+03 1.860228300750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501058. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.97D+02 1.03D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.26D+02 1.80D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.15D-01 1.20D-01. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.40D-04 3.97D-03. 68 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.37D-07 2.50D-05. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.21D-11 4.28D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.44D-15 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 522 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.381 49.678 155.030 9.044 -25.598 177.478 428.092 115.135 274.651 33.028 -83.047 366.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2593.400S Sun Dec 3 20:57:37 2017 -100.69994 -18.76426 -14.03378 -13.99807 -13.98303 -9.96849 -9.96802 -9.94877 -9.94548 -9.94493 -9.93877 -9.93198 -9.93087 -9.92913 -9.92780 -9.92425 -9.92258 -9.91378 -9.90475 -9.17896 -7.00469 -6.99104 -6.99064 -0.93024 -0.88074 -0.85393 -0.83783 -0.80381 -0.75871 -0.73662 -0.70647 -0.68604 -0.67206 -0.66464 -0.61930 -0.58953 -0.57011 -0.56547 -0.55442 -0.54714 -0.50221 -0.47725 -0.46436 -0.45920 -0.44806 -0.43979 -0.43282 -0.42353 -0.41513 -0.40559 -0.39920 -0.39068 -0.38449 -0.37787 -0.37255 -0.36787 -0.36011 -0.34350 -0.33695 -0.33278 -0.33151 -0.32272 -0.32071 -0.31621 -0.29665 -0.27902 -0.27772 -0.26609 -0.23513 -0.22438 -0.22071 -0.19802 -0.18922 -0.18323 -0.07722 -0.05067 -0.01445 -0.01329 0.02605 0.03580 0.04060 0.05589 0.07581 0.08367 0.09160 0.09443 0.10549 0.10971 0.12220 0.12601 0.12825 0.13543 0.13986 0.14726 0.15325 0.15554 0.16003 0.16107 0.16428 0.17527 0.18144 0.18200 0.18904 0.19487 0.20628 0.21192 0.21818 0.22709 0.23448 0.23744 0.24161 0.24908 0.25569 0.26097 0.27584 0.27924 0.29020 0.29379 0.29707 0.30793 0.31831 0.32147 0.32693 0.33405 0.33686 0.33902 0.34394 0.34846 0.34950 0.35476 0.36436 0.36666 0.38259 0.39061 0.39222 0.40041 0.40411 0.40743 0.41381 0.41685 0.42686 0.43511 0.44419 0.45338 0.46750 0.47542 0.48981 0.50563 0.52474 0.53995 0.54534 0.54743 0.56071 0.59908 0.61282 0.61891 0.63319 0.64203 0.65034 0.65964 0.66437 0.67364 0.67948 0.70134 0.72005 0.73347 0.74782 0.76166 0.77565 0.78648 0.80754 0.81606 0.83960 0.84691 0.86436 0.89245 0.89906 0.91665 0.92999 0.94419 0.95392 0.96256 0.96447 0.98103 0.99592 0.99805 1.00877 1.02262 1.03332 1.04779 1.06946 1.08841 1.09673 1.11115 1.12876 1.13896 1.14779 1.15258 1.17315 1.20053 1.23164 1.25370 1.28449 1.31507 1.34257 1.40312 1.42577 1.48111 1.50266 1.53284 1.61663 5.87802 5.91185 5.91347 8.81014 22.25965 22.46685 22.46985 22.51884 22.53876 22.57182 22.57848 22.60665 22.61172 22.64145 22.67555 22.69885 22.72299 22.77597 31.48442 31.52632 31.56446 41.46789 217.71166 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.061003 -0.440383 -0.416780 -0.307425 -0.048537 -0.473315 -0.337565 -0.356242 0.376785 0.269321 -0.354579 -0.026309 -0.320607 -0.338200 -0.329352 -0.294659 -0.386758 -0.274207 -0.089955 0.214806 0.201138 0.224171 0.245829 0.204417 0.212620 0.295503 0.244737 0.208765 0.202854 0.232739 0.195001 0.208160 0.207634 0.286489 0.233489 0.254463 0.336955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N N N C C C C C C C C C C C C C C -0.061003 -0.103428 -0.121276 -0.062687 -0.048537 -0.057372 0.132436 0.060794 0.376785 0.269321 0.057039 -0.026309 -0.087868 -0.143199 0.086442 -0.008170 -0.153269 -0.019744 -0.089955 0.00000 -1.85914926e+00 -4.45767338e-01 -1.82415759e+00 2.51381250e+02 4.96782961e+01 1.55030359e+02 9.04393153e+00 -2.55980663e+01 1.77478484e+02 -1.0495 -0.0025 -0.0022 -0.0020 5.1541 8.6437 13.2720 18.8482 41.3682 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9858 18.2348 41.3390 57.8742 68.5809 77.0514 111.8796 122.9632 133.6868 169.5230 186.1915 213.9572 231.6760 244.1780 280.2284 281.4832 306.9719 338.7387 363.0960 374.3303 389.5966 418.4767 431.7869 481.5803 502.9781 512.7458 535.4594 577.2698 615.8476 641.1438 642.9235 681.9866 743.6101 758.0035 805.1869 807.2814 816.7372 824.6703 839.0881 867.8645 878.4804 897.4352 929.5210 929.8277 950.4212 961.6471 996.1888 1031.0447 1053.0147 1061.5840 1062.4442 1068.6364 1097.6344 1103.1042 1117.4652 1149.2085 1161.1714 1178.5726 1207.5422 1215.9606 1242.8923 1244.5383 1273.6255 1285.7722 1292.0899 1312.1199 1331.0289 1332.5079 1344.5297 1356.0490 1369.6877 1376.0289 1391.5394 1394.8017 1414.9194 1440.3966 1450.7241 1465.2565 1472.2714 1477.1513 1481.9033 1489.3150 1493.7343 1532.5164 1559.6633 1585.0066 1609.9381 2878.8142 2899.2457 2944.9305 2975.9027 2980.5618 2996.5134 3009.2962 3027.7721 3039.1324 3065.3022 3118.1817 3118.3581 3173.7190 3176.2098 3181.8931 3423.1388 3563.7456 3566.5313 6.4097 6.7931 4.9720 1.7933 5.0978 4.3642 4.1578 3.6579 3.5127 2.7379 2.8720 4.2239 3.2263 4.8914 5.3907 5.0323 1.1690 2.5074 2.4603 2.4981 4.3556 2.7935 2.2404 3.8097 3.3143 4.6777 3.2844 7.6378 5.8835 3.4223 6.2678 1.3079 4.8758 1.7984 1.5572 1.9180 1.3641 1.7476 3.2132 4.3553 2.8415 1.4985 1.8360 1.3544 1.4139 3.2048 2.8913 2.3017 2.6528 1.8012 1.9451 2.0136 2.2362 2.2856 1.5302 3.5692 1.3795 2.0155 1.9842 1.2831 1.4064 1.4371 1.1820 1.1738 1.2416 2.0542 1.8548 1.3631 1.5550 1.5179 1.3480 2.0026 3.8046 1.4226 2.6289 2.4771 1.2178 1.7093 1.0968 1.3149 1.1023 1.0874 1.0863 5.1132 3.6970 6.5025 6.6303 1.0710 1.0679 1.0655 1.0637 1.0640 1.0902 1.0898 1.0952 1.0981 1.1027 1.0900 1.0878 1.0951 1.0933 1.0933 1.0740 1.0758 1.0663 0.0006 0.0013 0.0050 0.0035 0.0141 0.0153 0.0307 0.0326 0.0370 0.0464 0.0587 0.1139 0.1020 0.1718 0.2494 0.2349 0.0649 0.1695 0.1911 0.2062 0.3895 0.2882 0.2461 0.5206 0.4940 0.7246 0.5548 1.4996 1.3147 0.8289 1.5264 0.3584 1.5885 0.6088 0.5948 0.7365 0.5361 0.7002 1.3329 1.9327 1.2920 0.7111 0.9347 0.6899 0.7525 1.7462 1.6905 1.4416 1.7331 1.1959 1.2936 1.3548 1.5874 1.6386 1.1258 2.7773 1.0959 1.6495 1.7046 1.1178 1.2800 1.3114 1.1297 1.1434 1.2213 2.0837 1.9361 1.4260 1.6562 1.6446 1.4900 2.2341 4.3406 1.6306 3.1009 3.0280 1.5100 2.1622 1.4008 1.6904 1.4262 1.4211 1.4280 7.0755 5.2987 9.6249 10.1251 5.2294 5.2888 5.4442 5.5499 5.5689 5.7678 5.8145 5.9157 5.9757 6.1048 6.2443 6.2322 6.4990 6.4982 6.5218 7.4148 8.0498 7.9915 1.0845 0.2547 0.4762 2.7743 1.0607 2.2552 5.2625 1.3014 0.6962 3.8376 4.8487 5.5838 0.7400 0.0885 8.5828 1.3939 122.7286 34.9006 22.0611 36.2124 10.0581 14.8684 60.7443 4.9710 8.3047 5.3963 1.1365 11.8915 0.5029 8.3884 5.8447 97.3887 3.5270 18.0540 26.0809 21.3571 27.8476 25.9599 27.7721 47.2824 4.1490 24.6480 4.1460 0.1628 1.1346 61.0069 26.2835 25.8742 3.0211 14.5257 9.8772 12.1960 16.7153 1.4570 32.8626 80.1777 11.8406 5.1763 2.9361 54.0458 2.1665 0.2076 3.6992 0.7582 0.8789 13.5924 24.1935 23.4533 41.6259 2.6050 8.9572 4.6155 78.5138 3.2469 8.4394 46.3158 40.6936 47.4429 5.1172 4.6024 6.7857 64.5826 9.3273 56.0985 126.9792 350.7068 78.2806 82.2238 108.1601 49.6990 56.3233 61.4246 22.9797 12.5696 32.9868 57.7275 49.8557 31.5112 15.6448 4.8592 19.5140 0.8655 1.1940 22.7929 7.9816 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.05 0.04 0.35 -0.01 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