Gaussian 09 GINC-KIMIK2026 CBGUSER 000268559 EM64L-G09RevD.01 1-Mar-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 240.23559999999986 0 1 AuxInfo=1/0/N:18,17,6,5,16,15,7,3,14,12,10,13,11,9,8,4,2,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34SO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s6;s2s4s7;s1;s9;s10;s9;s11;s12s13;s11;s13;s15;s16s17;s3;s3;s4;s5;s5;s6;s6;s7;s7;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27918.inp" -scrdir="/scratch/" chk=000268559.chk nprocshared=4 mem=7GB #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 000268559 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 4 9 8 4 5 19 20 8 21 6 22 23 7 24 25 8 26 27 10 12 11 28 13 15 14 29 14 16 30 17 31 18 32 18 33 34 1.8248 1.7647 1.2128 1.5232 1.5334 1.1102 1.1114 1.522 1.118 1.5329 1.1085 1.1068 1.5302 1.1074 1.1081 1.5091 1.113 1.11 1.3718 1.4218 1.4317 1.0907 1.4199 1.4316 1.3722 1.0968 1.4322 1.4313 1.0899 1.3722 1.089 1.3723 1.0891 1.4262 1.0889 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 19 1 1 1 3 3 8 3 3 3 6 6 22 5 5 5 7 7 24 6 6 6 8 8 26 2 2 4 1 1 10 9 9 11 10 10 13 9 9 14 11 11 14 12 12 13 11 11 17 13 13 18 15 15 18 16 16 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 5 19 20 19 20 20 3 8 21 8 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 4 7 7 10 12 12 11 28 28 13 15 15 14 29 29 14 16 16 13 30 30 17 31 31 18 32 32 18 33 33 17 34 34 104.3605 112.9146 110.1747 108.7022 109.9312 109.455 105.3772 108.8818 103.6149 110.2313 114.1645 109.9817 109.7744 111.0312 110.2283 109.7032 110.0506 110.0168 105.6747 111.3413 110.0789 110.0585 109.566 109.7849 105.8642 112.4948 110.3984 110.6393 108.246 109.5736 105.2066 119.9474 121.9945 118.0326 117.0973 120.9067 121.9092 119.4623 121.8626 118.6751 119.271 121.4845 119.244 119.3731 120.0402 120.5862 119.2698 119.127 121.6032 120.7108 120.5744 118.714 120.3663 118.673 120.9607 120.4189 118.6377 120.9434 120.4107 120.9052 118.6841 120.4331 120.8912 118.6757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 9 9 9 4 4 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 1 1 3 3 21 21 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 1 1 12 12 1 1 10 10 9 9 28 28 10 10 15 15 10 10 13 13 9 9 29 29 11 11 16 16 11 11 14 14 11 11 31 31 13 13 32 32 15 15 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 8 21 10 12 1 8 21 1 8 21 1 8 21 6 22 23 6 22 23 6 22 23 2 7 2 7 2 7 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 2 4 2 4 2 4 11 28 11 28 14 29 14 29 13 15 13 15 14 16 14 16 17 31 17 31 13 30 13 30 12 30 12 30 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 140.5876 -97.543 19.8602 -135.5202 47.8047 71.7649 -43.4575 -167.3545 -51.5752 -166.7975 69.3054 -166.5763 78.2014 -45.6957 54.6774 -67.5407 176.4954 178.1521 55.934 -60.0298 -66.5557 171.2262 55.2624 97.6862 -80.5138 -144.0442 37.7558 -20.0358 161.7642 -58.663 179.6262 63.3111 63.6583 -58.0525 -174.3676 179.7022 57.9914 -58.3237 51.3617 -69.6723 174.2807 173.37 52.336 -63.711 -70.7708 168.1952 52.1483 140.2381 -41.6009 -97.5032 80.6577 16.7233 -165.1157 -176.1072 3.9063 0.5322 -179.4543 176.5139 -3.2238 0.0009 -179.7368 -0.6841 179.5717 179.3028 -0.4413 0.3196 -179.7403 -179.9304 0.0096 179.7404 -0.2956 -0.0038 179.9602 -0.3769 179.9383 179.3593 -0.3255 0.2115 179.9021 -179.727 -0.0364 -0.0102 -179.9664 179.9284 -0.0278 -0.0017 179.9684 -179.9649 0.0052 0.0048 -179.9727 179.96 -0.0176 0.0012 179.9793 -179.9695 0.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 10440 NPrTT= 52428 LenC2= 9098 LenP2D= 29216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.65D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00551 0.00605 0.00870 0.01663 0.01700 0.01724 0.01742 0.01758 0.01877 0.01933 0.01940 0.02034 0.02070 0.02074 0.02096 0.02127 0.02170 0.02230 0.02254 0.02277 0.02881 0.03400 0.04003 0.04030 0.04240 0.04824 0.04951 0.05537 0.05813 0.06365 0.06957 0.08032 0.08111 0.08137 0.08353 0.08796 0.09265 0.10963 0.12102 0.14439 0.14939 0.15963 0.15999 0.16000 0.16000 0.16002 0.16019 0.16145 0.18388 0.19271 0.21858 0.22002 0.22340 0.22891 0.23455 0.24313 0.24676 0.25189 0.25308 0.27342 0.28061 0.28146 0.28256 0.29433 0.29674 0.31205 0.31962 0.32275 0.32509 0.32578 0.32595 0.32772 0.32805 0.32889 0.32941 0.34012 0.34738 0.34841 0.34918 0.34929 0.34938 0.35100 0.36818 0.38566 0.38951 0.39553 0.41121 0.41196 0.42239 0.44384 0.48377 0.48604 0.49921 0.51492 0.90842 RFO step: Lambda=-2.39585877D-07. 1 2 3 0.00218533 0.00000307 0.00000000 0.00000212 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D93 D94 D95 D96 D97 3.65361 3.48620 2.38680 2.91786 2.92094 2.08843 2.09846 2.89594 2.08261 2.92169 2.09505 2.09022 2.93731 2.08981 2.09473 2.88074 2.09712 2.08509 2.64219 2.70905 2.70879 2.07156 2.73901 2.71190 2.63734 2.06951 2.71049 2.70906 2.07218 2.63970 2.07229 2.64023 2.07244 2.70639 2.07042 2.07014 1.77744 1.96220 1.90479 1.87868 1.94100 1.90325 1.87064 1.90728 1.87026 1.84168 1.96793 1.95209 1.91843 1.93470 1.91400 1.91230 1.91624 1.92163 1.86364 1.94485 1.92989 1.90872 1.90556 1.90748 1.86554 1.95981 1.89905 1.95542 1.87141 1.89516 1.87947 2.11407 2.13949 2.02960 2.04849 2.12655 2.10709 2.10336 2.10068 2.07912 2.07976 2.12731 2.07606 2.08545 2.10177 2.09592 2.07034 2.07843 2.13442 2.12013 2.08520 2.07775 2.10611 2.07674 2.10033 2.10725 2.07531 2.10062 2.10084 2.09624 2.08611 2.09768 2.09858 2.08693 2.44527 -1.70044 0.34360 -2.51091 0.67984 1.22350 -0.85436 -3.02699 -0.93867 -3.01653 1.09402 -2.96331 1.24202 -0.93061 0.97467 -1.14401 3.09898 3.11659 0.99791 -1.04229 -1.10743 3.05707 1.01688 1.81683 -1.31763 -2.36710 0.78163 -0.17614 2.97260 -0.99443 -3.11716 1.11634 1.12294 -0.99980 -3.04948 -3.11325 1.04720 -1.00249 0.90212 -1.16667 3.04039 3.03892 0.97013 -1.10599 -1.20937 3.00502 0.92891 2.34293 -0.80592 -1.85524 1.27910 0.17093 -2.97792 -3.08357 0.06731 0.00945 -3.12286 3.10078 -0.03154 0.00997 -3.12235 -0.01955 3.13411 3.11288 -0.01665 0.01053 -3.13205 3.14042 -0.00216 3.13192 -0.01168 0.00236 -3.14124 -0.01910 3.13847 3.11325 -0.01237 0.00879 3.13448 -3.13178 -0.00610 0.00084 -3.14072 3.14141 -0.00015 -0.00121 3.13912 -3.14078 -0.00044 0.00033 -3.14125 -3.14130 0.00030 -0.00015 3.14143 -3.14049 0.00109 -0.00016 -0.00004 0.00003 0.00005 -0.00003 0.00001 -0.00002 0.00011 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00006 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00020 0.00002 0.00028 -0.00001 0.00003 0.00001 0.00047 -0.00003 0.00004 0.00003 0.00003 0.00035 0.00001 0.00004 0.00026 -0.00013 0.00000 0.00022 0.00021 0.00008 0.00006 0.00004 0.00010 0.00011 0.00003 0.00010 0.00012 0.00005 0.00012 0.00007 0.00012 0.00007 0.00019 0.00006 0.00006 0.00004 0.00027 -0.00022 0.00006 -0.00009 0.00006 -0.00010 0.00018 0.00055 0.00028 -0.00009 -0.00043 -0.00041 0.00002 0.00007 -0.00015 -0.00006 0.00012 0.00000 -0.00018 0.00011 0.00009 0.00005 -0.00005 -0.00001 -0.00045 -0.00019 0.00000 0.00052 -0.00007 0.00025 0.00008 0.00026 -0.00032 0.00026 -0.00001 -0.00025 0.00009 0.00002 -0.00011 0.00004 -0.00007 0.00003 0.00019 -0.00015 -0.00004 0.00001 0.00004 -0.00006 -0.00009 0.00012 -0.00004 -0.00003 -0.00005 0.00009 -0.00004 -0.00006 0.00010 0.00001 0.00007 -0.00008 -0.00001 0.00008 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-0.00021 -0.00046 0.00137 0.00172 0.00131 0.00126 0.00161 0.00120 0.00128 0.00164 0.00123 -0.00234 -0.00204 -0.00279 -0.00249 -0.00216 -0.00185 -0.00008 -0.00014 -0.00016 -0.00022 0.00020 -0.00009 0.00029 0.00000 -0.00005 -0.00007 0.00000 -0.00001 0.00015 0.00003 0.00016 0.00004 -0.00004 0.00003 -0.00006 0.00002 -0.00020 -0.00028 0.00009 0.00000 -0.00002 0.00007 0.00010 0.00019 -0.00004 0.00004 -0.00016 -0.00009 0.00007 0.00008 -0.00001 0.00000 0.00005 0.00002 -0.00003 -0.00005 -0.00006 -0.00004 -0.00007 -0.00005 -0.00101 -0.00040 -0.00007 0.00039 -0.00004 0.00007 -0.00009 0.00068 0.00006 -0.00005 0.00002 0.00002 0.00043 -0.00001 0.00002 0.00007 -0.00015 -0.00001 0.00019 0.00024 0.00001 0.00004 -0.00008 0.00010 0.00000 0.00002 0.00007 0.00009 0.00000 0.00004 0.00002 0.00005 0.00002 0.00011 0.00003 0.00003 0.00026 0.00025 -0.00028 -0.00007 -0.00015 0.00023 0.00000 0.00018 0.00076 0.00072 -0.00050 -0.00051 -0.00050 0.00012 0.00010 -0.00014 -0.00027 0.00016 0.00002 -0.00043 0.00021 0.00025 -0.00008 0.00000 0.00006 -0.00111 -0.00029 0.00003 0.00060 0.00024 0.00062 0.00007 0.00045 -0.00051 0.00033 0.00007 -0.00040 0.00016 0.00000 -0.00016 0.00008 -0.00009 0.00001 0.00027 -0.00017 -0.00010 -0.00004 0.00006 -0.00002 -0.00007 0.00009 -0.00002 -0.00003 -0.00007 0.00010 -0.00004 -0.00008 0.00013 0.00002 0.00013 -0.00014 -0.00001 0.00015 -0.00014 0.00152 0.00148 0.00161 -0.00203 -0.00199 0.00112 0.00037 0.00182 0.00134 0.00059 0.00204 0.00152 0.00077 0.00222 -0.00083 -0.00064 -0.00065 -0.00112 -0.00093 -0.00094 -0.00106 -0.00087 -0.00088 0.00253 0.00158 0.00295 0.00200 0.00153 0.00058 -0.00071 -0.00047 -0.00082 -0.00068 -0.00044 -0.00079 -0.00072 -0.00047 -0.00083 0.00276 0.00287 0.00228 0.00269 0.00281 0.00221 0.00272 0.00283 0.00224 -0.00450 -0.00354 -0.00512 -0.00416 -0.00396 -0.00299 -0.00003 -0.00002 -0.00006 -0.00005 0.00012 0.00000 0.00014 0.00002 -0.00004 -0.00003 -0.00005 -0.00003 0.00006 0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00013 -0.00011 -0.00001 0.00001 0.00002 0.00001 0.00006 0.00005 -0.00001 0.00003 -0.00005 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 3.65261 3.48580 2.38673 2.91826 2.92090 2.08850 2.09837 2.89662 2.08267 2.92165 2.09507 2.09024 2.93774 2.08980 2.09475 2.88081 2.09698 2.08508 2.64238 2.70929 2.70879 2.07160 2.73893 2.71200 2.63733 2.06953 2.71055 2.70914 2.07218 2.63974 2.07231 2.64028 2.07246 2.70650 2.07045 2.07017 1.77770 1.96245 1.90451 1.87861 1.94085 1.90348 1.87064 1.90745 1.87102 1.84240 1.96743 1.95158 1.91793 1.93482 1.91411 1.91216 1.91597 1.92179 1.86366 1.94442 1.93011 1.90897 1.90548 1.90748 1.86560 1.95871 1.89876 1.95545 1.87201 1.89540 1.88009 2.11413 2.13994 2.02910 2.04881 2.12662 2.10669 2.10352 2.10067 2.07896 2.07984 2.12722 2.07607 2.08572 2.10160 2.09582 2.07029 2.07849 2.13441 2.12006 2.08529 2.07773 2.10608 2.07667 2.10043 2.10721 2.07522 2.10075 2.10085 2.09637 2.08596 2.09767 2.09873 2.08679 2.44679 -1.69896 0.34522 -2.51294 0.67785 1.22462 -0.85399 -3.02517 -0.93733 -3.01595 1.09606 -2.96179 1.24278 -0.92840 0.97384 -1.14465 3.09833 3.11547 0.99698 -1.04322 -1.10849 3.05620 1.01600 1.81936 -1.31604 -2.36415 0.78363 -0.17461 2.97317 -0.99513 -3.11763 1.11552 1.12226 -1.00023 -3.05027 -3.11397 1.04672 -1.00331 0.90488 -1.16380 3.04267 3.04162 0.97294 -1.10378 -1.20665 3.00786 0.93114 2.33843 -0.80946 -1.86036 1.27494 0.16697 -2.98091 -3.08360 0.06728 0.00939 -3.12292 3.10090 -0.03154 0.01011 -3.12232 -0.01959 3.13408 3.11283 -0.01669 0.01059 -3.13203 3.14047 -0.00215 3.13189 -0.01167 0.00234 -3.14122 -0.01923 3.13836 3.11324 -0.01236 0.00881 3.13448 -3.13172 -0.00605 0.00083 -3.14068 3.14136 -0.00016 -0.00118 3.13914 -3.14078 -0.00045 0.00035 -3.14125 -3.14132 0.00026 -0.00019 3.14141 -3.14053 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000020 0.009619 0.002185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.913874e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 4 9 8 4 5 19 20 8 21 6 22 23 7 24 25 8 26 27 10 12 11 28 13 15 14 29 14 16 30 17 31 18 32 18 33 34 1.9334 1.8448 1.263 1.5441 1.5457 1.1051 1.1105 1.5325 1.1021 1.5461 1.1087 1.1061 1.5544 1.1059 1.1085 1.5244 1.1097 1.1034 1.3982 1.4336 1.4334 1.0962 1.4494 1.4351 1.3956 1.0951 1.4343 1.4336 1.0966 1.3969 1.0966 1.3971 1.0967 1.4322 1.0956 1.0955 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 19 1 1 1 3 3 8 3 3 3 6 6 22 5 5 5 7 7 24 6 6 6 8 8 26 2 2 4 1 1 10 9 9 11 10 10 13 9 9 14 11 11 14 12 12 13 11 11 17 13 13 18 15 15 18 16 16 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 5 19 20 19 20 20 3 8 21 8 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 4 7 7 10 12 12 11 28 28 13 15 15 14 29 29 14 16 16 13 30 30 17 31 31 18 32 32 18 33 33 17 34 34 101.84 112.4257 109.1364 107.6404 111.2112 109.048 107.1799 109.2789 107.1578 105.5206 112.7542 111.8465 109.9177 110.8504 109.6642 109.5666 109.7923 110.1014 106.7786 111.4315 110.5746 109.3615 109.1804 109.2906 106.8877 112.2889 108.8078 112.0371 107.2237 108.5845 107.6858 121.127 122.5839 116.2878 117.3696 121.8422 120.7274 120.5135 120.3598 119.1246 119.1614 121.8857 118.9493 119.4877 120.4227 120.0875 118.6216 119.085 122.2934 121.4746 119.4729 119.0463 120.6714 118.9882 120.3403 120.7367 118.9064 120.3569 120.3692 120.1057 119.5251 120.1882 120.2395 119.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D93 D94 D95 D96 9 9 9 4 4 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 1 1 3 3 21 21 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 1 1 12 12 1 1 10 10 9 9 28 28 10 10 15 15 10 10 13 13 9 9 29 29 11 11 16 16 11 11 14 14 11 11 31 31 13 13 32 32 15 15 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 4 4 4 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 8 21 10 12 1 8 21 1 8 21 1 8 21 6 22 23 6 22 23 6 22 23 2 7 2 7 2 7 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 2 4 2 4 2 4 11 28 11 28 14 29 14 29 13 15 13 15 14 16 14 16 17 31 17 31 13 30 13 30 12 30 12 30 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 140.1037 -97.4278 19.6869 -143.8645 38.952 70.1013 -48.9514 -173.4339 -53.7821 -172.8347 62.6828 -169.7851 71.1623 -53.3202 55.8445 -65.547 177.5584 178.5674 57.1758 -59.7188 -63.451 175.1574 58.2628 104.0966 -75.4944 -135.6251 44.7839 -10.0919 170.3172 -56.9765 -178.6002 63.9614 64.3397 -57.284 -174.7224 -178.3763 60.0 -57.4384 51.6878 -66.8455 174.2018 174.1174 55.5841 -63.3686 -69.2916 172.1752 53.2224 134.2399 -46.1756 -106.2973 73.2872 9.7934 -170.6222 -176.6754 3.8564 0.5412 -178.927 177.6615 -1.8071 0.5713 -178.8973 -1.1199 179.571 178.3548 -0.9543 0.6035 -179.4531 179.9331 -0.1235 179.4457 -0.6691 0.1352 -179.9796 -1.0944 179.8209 178.376 -0.7087 0.5036 179.5922 -179.4379 -0.3493 0.0483 -179.9497 179.9895 -0.0085 -0.0696 179.8582 -179.9532 -0.0254 0.0186 -179.9806 -179.9834 0.0174 -0.0088 179.9904 -179.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.23559999999986 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6.077542 7.143799 8.006790 8.383025 8.768617 0.000000 3.820572 3.711244 1.110455 2.157882 2.177758 2.806667 3.394959 2.875496 4.920230 5.973660 7.111754 5.200774 7.312065 6.426091 8.294683 8.627808 9.437847 9.588540 1.783096 0.000000 2.468387 2.567972 2.205707 1.102067 3.530274 3.978361 3.522180 2.171106 2.751861 3.935824 4.886746 2.767324 4.895745 3.952943 6.189262 6.201656 7.230089 7.236823 2.553856 2.473911 0.000000 2.940497 4.606453 2.184397 2.860515 1.108654 2.186398 2.841088 3.344129 4.761683 5.590801 6.997677 5.603304 7.606946 6.968469 8.018859 9.039064 9.353017 9.812071 2.522159 3.095045 3.885677 0.000000 4.323033 5.168643 2.181234 3.517341 1.106097 2.188456 3.521072 3.989136 5.995342 6.878466 8.235990 6.673165 8.750991 8.021345 9.278320 10.158582 10.579841 10.981175 2.535462 2.495762 4.361635 1.777794 0.000000 4.729969 4.518877 3.510451 4.013986 2.194338 1.105882 2.183686 3.498703 6.405510 7.507908 8.826025 6.821603 9.143530 8.208291 10.007993 10.549317 11.267446 11.515003 4.366821 3.817539 5.034736 2.515827 2.536552 0.000000 4.781786 3.719325 2.814954 3.393784 2.180712 1.108485 2.187045 2.878226 6.210441 7.429569 8.647106 6.383052 8.779154 7.719090 9.915115 10.137707 11.095583 11.197861 3.827751 2.619975 4.176486 3.097413 2.502907 1.778744 0.000000 3.065967 3.050650 3.443443 2.929735 2.849852 2.181694 1.109750 2.134774 4.487454 5.640542 6.854323 4.809769 7.080845 6.151348 8.083568 8.454744 9.272397 9.439105 4.279172 4.104026 3.922124 2.680794 3.850443 2.476274 3.093002 0.000000 4.394223 2.562666 3.979690 3.513401 3.530392 2.218211 1.103380 2.147893 5.540229 6.852396 7.933727 5.451870 7.880570 6.719536 9.272055 9.179867 10.358369 10.318228 5.032015 4.183839 4.297781 3.870349 4.376784 2.572168 2.511870 1.786891 0.000000 2.885914 6.039882 5.236400 4.478905 5.941618 6.847281 6.293005 5.519057 2.169332 1.096222 2.187695 3.457161 3.476833 3.931062 2.737537 4.668911 4.128019 4.925776 4.800075 6.138741 4.433921 5.370262 6.703428 7.510508 7.598566 5.817106 7.210105 0.000000 3.026436 2.390329 4.361416 2.837231 5.301639 5.318222 4.176070 2.827803 2.201001 3.451029 3.953471 1.095138 3.459314 2.163217 5.388260 4.672480 6.201258 5.902726 4.779353 4.738281 2.415166 5.381538 6.321167 6.227500 5.660475 4.269450 4.609476 4.359630 0.000000 5.029363 4.653200 6.603058 5.158753 7.690317 7.798242 6.640024 5.294959 3.438719 3.931546 3.472478 2.157797 2.187915 1.096551 4.668148 2.744327 4.926906 4.134859 6.801113 6.908570 4.467669 7.714129 8.670467 8.710011 8.094295 6.664641 6.978028 5.027593 2.484187 0.000000 5.335897 8.096282 7.613525 6.798644 8.426981 9.330007 8.687671 7.794808 4.127568 2.735911 2.187996 4.931950 3.475726 4.664239 1.096608 3.937531 2.168256 3.451998 7.092459 8.422656 6.524056 7.867452 9.154017 10.008689 10.044798 8.202688 9.536075 2.507676 6.010591 5.622459 0.000000 6.749075 7.128687 8.609439 7.266078 9.743275 10.056234 8.953591 7.644759 4.921274 4.668023 3.475315 4.131975 2.185810 2.741629 3.937607 1.096686 3.450817 2.168751 8.569889 8.994263 6.543017 9.628348 10.680746 10.947918 10.429252 8.839407 9.375017 5.623845 4.832104 2.516599 5.034214 0.000000 7.444724 9.603163 9.670690 8.698045 10.630873 11.422417 10.625923 9.570251 5.897232 4.669077 3.454849 6.203788 3.945543 5.379531 2.164936 3.438551 1.095621 2.190434 9.205729 10.355299 8.220040 10.167691 11.404451 12.171331 12.054122 10.208809 11.362895 4.834148 7.279949 6.005083 2.500362 4.348190 0.000000 7.998962 9.214770 10.081196 8.886943 11.180490 11.728342 10.737945 9.512031 6.195917 5.381592 3.948367 5.907209 3.454985 4.674778 3.440049 2.166492 2.190823 1.095470 9.815064 10.594687 8.229773 10.899873 12.051095 12.570806 12.218359 10.473101 11.298250 6.003133 6.830221 4.844046 4.348534 2.503094 2.512728 0.000000 1.1686162 0.1679012 0.1534540 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= 211 211 211 211 211 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= 10440 NPrTT= 52428 LenC2= 9027 LenP2D= 28894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.97D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1091.21678623996 -1091.25998025674 -0.043194016779 -1091.48674857345 -0.226768316711 -1091.49609876151 -0.009350188061 -1091.56812495009 -0.072026188575 -1091.56909899637 -0.000974046285 -1091.56930888464 -0.000209888268 -1091.56937096791 -0.000062083267 -1091.56937443990 -0.000003471996 -1091.56941587906 -0.000041439161 -1091.56941573550 0.000000143566 -1091.56941612068 -0.000000385184 -1091.56941639204 -0.000000271360 -1091.56941640681 -0.000000014770 -1091.56941640768 -0.000000000866 -1091.56941640782 -0.000000000142 -1091.56941640780 0.000000000015 -1091.56941640784 -0.000000000034 -1091.56941641 18 1.087867293778e+03 -5.253344359889e+03 1.726659082300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.28383256e-01 -7.39564352e-01 1.97448003e-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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011670428 -0.005356333 0.041269117 0.035857654 0.049767304 -0.048787498 -0.006667585 -0.015665578 -0.003620488 -0.006224365 -0.007606109 -0.025608052 -0.005538033 -0.005019095 0.004541323 -0.010891689 -0.001250201 0.003847961 -0.006863324 0.012606213 0.006531887 -0.030452972 -0.034326832 0.027444021 0.002890944 0.006134976 -0.009207556 0.020265683 -0.007288205 0.006239036 -0.005286233 -0.010098790 0.012505304 -0.012473077 0.006372032 -0.005187268 0.006305985 0.010950330 -0.012127898 0.015195618 -0.000292328 -0.003080988 -0.015762531 -0.001714875 0.003263671 -0.012171922 0.008398216 -0.007397318 0.016693242 -0.000228676 -0.001757595 0.014505369 -0.007386329 0.006155286 0.001507467 0.002656958 -0.000834987 -0.000834167 0.002549651 0.000384288 -0.002456763 0.005204173 0.008869739 0.001142199 0.001175529 -0.000097919 0.000346210 -0.000349030 -0.000797259 0.000360921 0.000228984 -0.000117733 0.001131954 -0.001042008 -0.000889182 0.000009491 -0.003586590 -0.001088348 0.004317733 -0.002534533 -0.001089131 -0.002558783 -0.001994395 0.001622239 0.001329301 -0.001404439 0.000750970 0.000672346 0.003013019 -0.003037058 -0.001089200 -0.003345609 0.003683847 0.001597117 0.003175471 -0.003520850 0.002604347 -0.002829359 0.002744815 0.004207493 0.001086459 -0.001606377 0.049767304 0.012328374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1091.58621928742 -1091.58622903034 -0.000009742924 -1091.58622617338 0.000002856956 -1091.58622940598 -0.000003232594 -1091.58622950487 -0.000000098894 -1091.58622950629 -0.000000001417 -1091.58622950662 -0.000000000335 -1091.58622950665 -0.000000000031 -1091.58622950667 -0.000000000015 -1091.58622951 9 1.086873866606e+03 -5.201221799767e+03 1.701158661674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V 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 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 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 -88.094465 -18.762739 -9.995822 -9.946861 -9.941737 -9.920371 -9.917678 -9.915413 -9.910737 -9.910087 -9.909428 -9.908905 -9.908333 -9.908073 -9.907817 -9.907806 -9.907645 -9.906780 -7.695256 -5.718559 -5.713719 -5.704486 -0.956730 -0.799271 -0.774081 -0.753961 -0.716038 -0.702934 -0.684055 -0.668167 -0.657208 -0.623381 -0.570499 -0.564756 -0.543910 -0.540575 -0.539281 -0.477749 -0.463719 -0.452771 -0.445756 -0.429004 -0.412663 -0.407179 -0.401329 -0.396070 -0.383852 -0.382251 -0.373260 -0.371590 -0.360122 -0.356843 -0.351065 -0.342230 -0.329302 -0.320819 -0.312597 -0.300236 -0.299481 -0.294486 -0.293954 -0.291610 -0.274779 -0.259600 -0.239058 -0.210508 -0.201709 -0.186140 -0.083210 -0.072260 -0.044636 -0.012791 0.007032 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-0.09034 0.02172 0.04015 0.03161 0.00464 0.00404 0.00137 -0.01727 -0.04972 -0.08506 0.04476 0.01473 0.00228 -0.00136 1 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74106 1.22731 0.97842 1.00720 1.07452 0.88612 1.78945 1.81118 1.79396 0.21218 0.20916 0.21233 0.58559 0.85940 0.63318 0.34910 0.94223 0.53352 1.13255 0.85914 0.97662 0.86931 1.14838 1.19857 1.01668 0.36741 0.34813 0.29890 1.17430 0.81420 0.72293 0.63820 0.86297 0.88884 0.90456 0.05031 0.16602 0.16955 1.17443 0.81396 0.71500 0.80071 0.88705 0.88369 0.81355 0.17419 0.12576 0.19040 1.17429 0.81429 0.72232 0.63162 0.88519 0.87818 0.89576 0.13610 0.10048 0.15737 1.17430 0.81428 0.72338 0.62963 0.87963 0.85039 0.92272 0.14101 0.04773 0.20885 1.17425 0.81418 0.72455 0.64974 0.85968 0.90945 0.91635 0.10047 0.15753 0.19574 1.17471 0.81384 0.79562 0.33913 0.81106 0.86881 0.74597 0.03848 0.03944 0.10486 1.17445 0.81398 0.74288 0.63926 0.83347 0.85431 0.87627 0.00131 0.16063 0.06969 1.17435 0.81396 0.74833 0.56931 0.90778 0.84087 0.87409 0.05164 0.22697 0.24816 1.17436 0.81383 0.75671 0.43806 0.91887 0.82810 0.85678 -0.08825 0.01867 -0.09200 1.17437 0.81402 0.75197 0.55162 0.94278 0.82235 0.85320 0.01852 0.16207 0.10676 1.17436 0.81386 0.75617 0.44056 0.92373 0.82781 0.85579 -0.08268 0.01308 -0.11001 1.17438 0.81397 0.75217 0.56459 0.92066 0.82617 0.86408 0.10916 0.21148 0.20377 1.17438 0.81403 0.75300 0.54759 0.92000 0.82790 0.86465 0.08501 0.21962 0.20817 1.17439 0.81403 0.75359 0.54579 0.91288 0.83017 0.86818 0.06316 0.22579 0.21832 1.17442 0.81415 0.75490 0.52980 0.93069 0.82000 0.85271 0.06818 0.17479 0.12048 1.17441 0.81416 0.75426 0.53043 0.93964 0.81664 0.84868 0.14145 0.13728 0.08525 0.51103 0.25159 0.51027 0.27541 0.50862 0.15968 0.51208 0.27433 0.51403 0.26601 0.51426 0.26780 0.51315 0.27872 0.50411 0.25444 0.50961 0.24382 0.51374 0.23212 0.50958 0.19664 0.51488 0.24423 0.51591 0.24560 0.51572 0.24466 0.51601 0.25594 0.51599 0.25583 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 S O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.154080 -0.215666 -0.391875 -0.578737 -0.395609 -0.391928 -0.501933 0.268087 -0.166253 -0.455470 0.374864 -0.197660 0.387337 -0.440454 -0.414339 -0.406285 -0.240105 -0.242216 0.237382 0.214316 0.331704 0.213591 0.219962 0.217935 0.208127 0.241451 0.246563 0.254136 0.293783 0.240891 0.238484 0.239613 0.228047 0.228177 0.00000 -5.42527050e-01 -7.92369827e-01 2.45779945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3790 -2.0140 0.6247 2.5195 -88.5152 -117.0373 -114.4176 3.2608 -2.0307 -0.4662 18.1415 -10.3806 -7.7609 3.2608 -2.0307 -0.4662 47.1191 -23.2722 5.5809 24.3157 -13.5461 -0.7901 36.3622 -19.5132 12.1935 -36.2450 -7076.0233 -812.0819 -722.1381 217.0875 -270.8261 306.9182 215.0984 -287.0528 198.7730 -1457.0194 -1436.8592 -252.9512 17.7965 -106.6091 109.6083 0 -1091.5862295 5.264E-9 5.115E-5 13.4877431,-7.7177092,-5.7700339,2.4243447,-1.50976,-0.3466284 C01 [X(C16H16O1S1)] -0.542527 -0.7923698 0.2457799 @ -0.000047051 -0.000016693 -0.000156336 0.000014975 -0.000008448 -0.000035909 -0.000116676 -0.000026319 -0.000060665 0.000217597 -0.000078522 0.000263011 0.000022985 0.000001187 -0.000015567 -0.000046654 -0.000078481 -0.000008174 0.000040606 0.000089298 0.000067989 -0.000058405 0.000121076 -0.000040342 -0.000152309 -0.000027129 0.000054891 0.000074986 0.000000386 -0.000013003 -0.000024280 0.000013856 -0.000021048 0.000080268 0.000023723 -0.000017439 0.000008758 -0.000013953 0.000021249 -0.000026029 0.000024396 -0.000008187 0.000006086 -0.000014156 0.000012285 0.000005355 0.000009149 -0.000002133 -0.000003579 -0.000008199 0.000004004 0.000005223 0.000010773 -0.000002649 0.000014988 -0.000004505 0.000005259 0.000025293 0.000008915 0.000007455 -0.000025112 0.000024819 -0.000055370 -0.000001147 0.000003309 -0.000005507 0.000003732 -0.000009114 -0.000014721 0.000002493 0.000005144 -0.000008817 0.000006033 0.000005162 -0.000005314 -0.000007072 -0.000050889 0.000001153 -0.000005717 -0.000002415 0.000010333 -0.000000125 -0.000013341 -0.000002346 -0.000018321 0.000005451 0.000011414 -0.000000156 0.000005673 0.000012512 -0.000005118 -0.000008874 -0.000009317 -0.000006422 0.000013500 0.000008888 0.000009753 -0.000002981 -0.000010827 0.000005045 -0.000001797 0.000013228 240.23559999999986 AuxInfo=1/0/N:18,17,6,5,16,15,7,3,14,12,10,13,11,9,8,4,2,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34SO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s6;s2s4s7;s1;s9;s10;s9;s11;s12s13;s11;s13;s15;s16s17;s3;s3;s4;s5;s5;s6;s6;s7;s7;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000268559 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.23559999999986 0 1 AuxInfo=1/0/N:18,17,6,5,16,15,7,3,14,12,10,13,11,9,8,4,2,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34SO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s6;s2s4s7;s1;s9;s10;s9;s11;s12s13;s11;s13;s15;s16s17;s3;s3;s4;s5;s5;s6;s6;s7;s7;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16512.inp" -scrdir="/scratch/" chk=000268559-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268559 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000398 0.000076 0.079281 0.027840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.029334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.6030410345 220 508 220 68 68 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 0 240.23559999999986 AuxInfo=1/0/N:18,17,6,5,16,15,7,3,14,12,10,13,11,9,8,4,2,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34SO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s6;s2s4s7;s1;s9;s10;s9;s11;s12s13;s11;s13;s15;s16s17;s3;s3;s4;s5;s5;s6;s6;s7;s7;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626124 0.000000 2.844909 3.624921 0.000000 1.933409 2.438205 1.544066 0.000000 3.358786 4.194761 1.545695 2.567929 0.000000 4.012917 3.625469 2.545736 3.003085 1.546095 0.000000 3.425354 2.448045 2.999982 2.596451 2.561761 1.554355 0.000000 2.799044 1.263039 2.561835 1.532465 2.969871 2.556809 1.524423 0.000000 1.844815 3.984706 4.169457 2.933440 5.046863 5.594737 4.755572 3.705060 0.000000 2.780274 5.381730 5.170019 4.151724 6.021482 6.757079 6.023381 5.064825 1.398189 0.000000 4.134479 6.195324 6.413718 5.304519 7.370970 8.037677 7.196999 6.115772 2.458633 1.433427 0.000000 2.872108 3.411458 4.688329 3.235208 5.678026 5.935943 4.885592 3.608562 1.433565 2.461373 2.858510 0.000000 4.693550 5.845186 6.768302 5.481930 7.825977 8.288049 7.292467 6.063165 2.850365 2.486020 1.449423 2.468880 0.000000 4.160311 4.540619 5.984822 4.573458 7.049264 7.316283 6.232973 4.929416 2.443870 2.835006 2.479888 1.395617 1.434327 0.000000 5.280393 7.618017 7.561554 6.583694 8.480472 9.263506 8.496691 7.479844 3.780119 2.507461 1.435075 4.293329 2.484731 3.786762 0.000000 6.126259 7.052340 8.143211 6.860729 9.243058 9.683863 8.652054 7.392973 4.283688 3.790150 2.485170 3.787937 1.433572 2.511872 2.840923 0.000000 6.552911 8.539876 8.777214 7.732208 9.766370 10.491349 9.649051 8.553869 4.919457 3.779860 2.460862 5.132617 2.849996 4.283916 1.396868 2.452638 0.000000 6.915417 8.292693 9.037053 7.854054 10.110478 10.682316 9.719742 8.517087 5.124706 4.286145 2.852978 4.929437 2.460591 3.783562 2.454619 1.397150 1.432162 0.000000 2.940154 4.512434 1.105147 2.173542 2.201503 3.514902 4.006865 3.501506 4.140751 4.888595 6.133832 4.873817 6.656176 6.077542 7.143800 8.006791 8.383025 8.768617 0.000000 3.820572 3.711244 1.110455 2.157882 2.177758 2.806667 3.394959 2.875496 4.920230 5.973660 7.111753 5.200774 7.312064 6.426090 8.294683 8.627808 9.437846 9.588539 1.783096 0.000000 2.468387 2.567972 2.205707 1.102067 3.530274 3.978360 3.522179 2.171106 2.751861 3.935825 4.886747 2.767325 4.895746 3.952943 6.189263 6.201657 7.230090 7.236823 2.553856 2.473910 0.000000 2.940498 4.606453 2.184397 2.860515 1.108653 2.186399 2.841088 3.344129 4.761683 5.590801 6.997677 5.603305 7.606946 6.968469 8.018860 9.039065 9.353017 9.812070 2.522159 3.095045 3.885677 0.000000 4.323032 5.168643 2.181234 3.517340 1.106096 2.188456 3.521071 3.989135 5.995342 6.878465 8.235989 6.673165 8.750990 8.021345 9.278320 10.158581 10.579840 10.981174 2.535461 2.495762 4.361634 1.777793 0.000000 4.729969 4.518877 3.510451 4.013986 2.194339 1.105883 2.183686 3.498703 6.405511 7.507909 8.826025 6.821604 9.143530 8.208291 10.007993 10.549318 11.267446 11.515003 4.366821 3.817540 5.034736 2.515827 2.536552 0.000000 4.781786 3.719325 2.814954 3.393784 2.180711 1.108484 2.187044 2.878225 6.210441 7.429569 8.647105 6.383052 8.779153 7.719089 9.915115 10.137707 11.095583 11.197860 3.827750 2.619975 4.176486 3.097412 2.502906 1.778744 0.000000 3.065967 3.050650 3.443443 2.929735 2.849853 2.181694 1.109750 2.134774 4.487455 5.640542 6.854322 4.809769 7.080845 6.151348 8.083568 8.454744 9.272397 9.439104 4.279172 4.104026 3.922124 2.680794 3.850443 2.476274 3.093002 0.000000 4.394223 2.562666 3.979691 3.513402 3.530392 2.218211 1.103381 2.147893 5.540229 6.852397 7.933728 5.451871 7.880570 6.719537 9.272056 9.179868 10.358370 10.318228 5.032015 4.183840 4.297782 3.870349 4.376784 2.572168 2.511870 1.786891 0.000000 2.885914 6.039882 5.236400 4.478906 5.941618 6.847281 6.293005 5.519057 2.169332 1.096221 2.187694 3.457161 3.476832 3.931061 2.737536 4.668911 4.128019 4.925775 4.800076 6.138741 4.433922 5.370263 6.703428 7.510508 7.598566 5.817106 7.210105 0.000000 3.026435 2.390329 4.361415 2.837231 5.301639 5.318222 4.176070 2.827804 2.201001 3.451030 3.953471 1.095138 3.459313 2.163217 5.388260 4.672480 6.201257 5.902725 4.779353 4.738280 2.415166 5.381538 6.321167 6.227500 5.660474 4.269450 4.609477 4.359630 0.000000 5.029363 4.653200 6.603058 5.158753 7.690318 7.798242 6.640025 5.294960 3.438719 3.931547 3.472478 2.157797 2.187915 1.096551 4.668149 2.744327 4.926906 4.134858 6.801114 6.908570 4.467670 7.714129 8.670467 8.710012 8.094295 6.664641 6.978029 5.027593 2.484188 0.000000 5.335897 8.096282 7.613525 6.798644 8.426981 9.330007 8.687671 7.794808 4.127568 2.735910 2.187995 4.931949 3.475725 4.664238 1.096608 3.937530 2.168256 3.451997 7.092459 8.422655 6.524056 7.867452 9.154017 10.008689 10.044798 8.202688 9.536075 2.507676 6.010591 5.622459 0.000000 6.749074 7.128686 8.609439 7.266078 9.743276 10.056234 8.953591 7.644759 4.921274 4.668023 3.475316 4.131974 2.185811 2.741629 3.937607 1.096686 3.450817 2.168752 8.569889 8.994262 6.543018 9.628349 10.680746 10.947918 10.429251 8.839407 9.375017 5.623845 4.832104 2.516599 5.034214 0.000000 7.444723 9.603163 9.670690 8.698046 10.630873 11.422417 10.625922 9.570251 5.897232 4.669077 3.454849 6.203787 3.945543 5.379530 2.164936 3.438551 1.095621 2.190434 9.205730 10.355298 8.220041 10.167692 11.404450 12.171332 12.054122 10.208809 11.362896 4.834148 7.279949 6.005083 2.500362 4.348190 0.000000 7.998962 9.214770 10.081196 8.886944 11.180490 11.728343 10.737945 9.512032 6.195917 5.381592 3.948368 5.907209 3.454986 4.674779 3.440049 2.166492 2.190824 1.095471 9.815065 10.594687 8.229774 10.899874 12.051095 12.570807 12.218359 10.473101 11.298251 6.003133 6.830221 4.844046 4.348534 2.503095 2.512728 0.000000 C16H16OS 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 0 240.23559999999986 AuxInfo=1/0/N:18,17,6,5,16,15,7,3,14,12,10,13,11,9,8,4,2,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34SO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s6;s2s4s7;s1;s9;s10;s9;s11;s12s13;s11;s13;s15;s16s17;s3;s3;s4;s5;s5;s6;s6;s7;s7;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1686161 0.1679012 0.1534540 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= 10440 NPrTT= 52428 LenC2= 9027 LenP2D= 28894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.97D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1091.24365148372 -1091.21509938428 0.028552099436 -1091.45529204522 -0.240192660939 -1091.50546803868 -0.050175993459 -1091.58270340537 -0.077235366690 -1091.58568438020 -0.002980974823 -1091.58610437893 -0.000419998730 -1091.58624442638 -0.000140047457 -1091.58625422238 -0.000009795999 -1091.58625299275 0.000001229628 -1091.58625214913 0.000000843620 -1091.58625340855 -0.000001259419 -1091.58625347866 -0.000000070112 -1091.58625353671 -0.000000058049 -1091.58625353904 -0.000000002327 -1091.58625353916 -0.000000000123 -1091.58625353920 -0.000000000040 -1091.58625353918 0.000000000021 -1091.58625354 18 1.086873703929e+03 -5.201221626662e+03 1.701158628160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907172. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 7.02D+02 1.42D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.42D+02 1.71D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.88D-01 9.65D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.06D-04 1.35D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.78D-08 2.25D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.50D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.21D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.037 1.758 179.239 -2.782 9.313 105.631 551.720 9.859 401.544 -7.754 44.854 179.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2291.600S Thu Mar 1 10:18:06 2018 -88.09447 -18.76275 -9.99583 -9.94686 -9.94173 -9.92037 -9.91768 -9.91542 -9.91073 -9.91010 -9.90942 -9.90890 -9.90834 -9.90807 -9.90781 -9.90780 -9.90764 -9.90679 -7.69526 -5.71856 -5.71372 -5.70449 -0.95674 -0.79927 -0.77409 -0.75396 -0.71604 -0.70293 -0.68405 -0.66817 -0.65720 -0.62338 -0.57050 -0.56475 -0.54391 -0.54057 -0.53928 -0.47775 -0.46372 -0.45277 -0.44577 -0.42902 -0.41267 -0.40718 -0.40133 -0.39607 -0.38386 -0.38225 -0.37326 -0.37159 -0.36012 -0.35684 -0.35106 -0.34223 -0.32930 -0.32082 -0.31260 -0.30024 -0.29948 -0.29448 -0.29396 -0.29161 -0.27478 -0.25959 -0.23906 -0.21051 -0.20171 -0.18613 -0.08321 -0.07225 -0.04463 -0.01278 0.00704 0.01283 0.04915 0.09122 0.09688 0.10092 0.10428 0.10945 0.11700 0.12057 0.12653 0.13052 0.13189 0.13552 0.13843 0.14779 0.15809 0.16517 0.16754 0.17033 0.18350 0.19054 0.19382 0.19868 0.20356 0.21447 0.21727 0.22043 0.22806 0.23382 0.24231 0.25135 0.26379 0.26707 0.27551 0.28065 0.28372 0.29499 0.30495 0.30551 0.32069 0.32598 0.33452 0.34343 0.35308 0.35635 0.35915 0.36236 0.36676 0.36961 0.37315 0.37696 0.38743 0.39059 0.39993 0.40255 0.40617 0.41165 0.41647 0.41806 0.42518 0.42961 0.43936 0.44389 0.45052 0.46291 0.46611 0.47897 0.49101 0.50478 0.51283 0.51546 0.54400 0.54904 0.56658 0.56858 0.58037 0.60131 0.61529 0.63258 0.63924 0.65431 0.67311 0.68650 0.71135 0.71487 0.73770 0.76056 0.77730 0.80114 0.81697 0.82433 0.83792 0.85421 0.90095 0.90234 0.91691 0.92465 0.94965 0.96534 0.97975 0.99088 1.01427 1.02178 1.02619 1.04582 1.06124 1.08113 1.10222 1.11208 1.13477 1.14483 1.15581 1.15847 1.17826 1.20733 1.22076 1.24336 1.28468 1.32887 1.34240 1.35836 1.40371 1.44076 1.46815 1.68652 5.15352 5.18417 5.30513 7.49249 22.26459 22.39736 22.46663 22.54237 22.56208 22.56745 22.58405 22.58674 22.62318 22.64871 22.66585 22.67818 22.68961 22.73302 22.76455 22.79253 41.53981 191.74708 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 S O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.154277 -0.215673 -0.391726 -0.578996 -0.395621 -0.391964 -0.501981 0.268254 -0.166433 -0.455354 0.374883 -0.197676 0.387338 -0.440446 -0.414332 -0.406256 -0.240079 -0.242254 0.237390 0.214296 0.331707 0.213580 0.219976 0.217963 0.208131 0.241463 0.246571 0.254096 0.293712 0.240868 0.238465 0.239598 0.228033 0.228192 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 S O C C C C C C C C C C C C C C C C 0.154277 -0.215673 0.059960 -0.247289 0.037935 0.034130 -0.013948 0.268254 -0.166433 -0.201258 0.374883 0.096036 0.387338 -0.199579 -0.175867 -0.166658 -0.012046 -0.014062 0.00000 4.53709165e-01 -8.07770797e-01 3.52388719e-01 3.25036622e+02 1.75761221e+00 1.79239318e+02 -2.78218994e+00 9.31255999e+00 1.05630950e+02 -18.7499 -0.2766 -0.0018 -0.0009 0.0018 9.0511 26.3474 50.1363 58.7607 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 20.1219 49.4217 58.6898 85.5221 113.8963 125.8392 147.4129 186.7923 213.8246 236.5022 272.9013 330.8221 356.8499 388.1445 394.5441 414.9228 440.6694 461.2045 475.7773 502.0163 512.5700 516.3425 588.5705 632.0805 640.2781 650.9927 674.8417 737.8492 754.6155 758.5640 778.6846 816.2085 830.7964 835.4831 843.7672 869.2250 892.9444 906.3306 918.9924 928.5233 961.2448 972.4669 985.4194 991.6091 1022.1218 1041.8146 1056.6661 1067.6446 1091.7555 1116.1375 1124.4946 1131.9703 1170.9746 1174.3981 1195.5926 1224.1930 1226.8799 1242.2227 1249.3551 1256.1562 1274.5600 1284.7707 1303.1863 1339.2133 1340.3875 1345.3578 1348.9711 1402.3685 1421.2372 1430.1591 1437.4126 1449.5651 1452.8752 1471.5755 1475.6681 1507.3358 1576.2190 1589.2884 1613.2294 1632.6810 2968.2422 2977.6604 2982.5784 2983.0660 3042.9745 3047.8052 3054.2732 3072.7085 3075.2737 3120.3810 3125.2314 3126.7011 3132.6501 3142.9428 3149.4391 3162.2606 5.2386 4.7045 5.2427 4.6717 4.6349 5.3323 3.8441 3.7578 4.0315 3.5574 4.8919 2.1583 4.6987 3.7129 3.2173 4.2593 3.6060 3.4733 2.5146 3.3354 6.1640 3.8562 7.4872 6.8149 3.4808 3.2173 3.1070 3.3142 1.2621 4.7696 2.6524 1.5906 5.5781 1.3530 2.3659 1.4450 1.7968 1.7120 1.8857 4.9334 1.3717 2.8413 1.3371 1.3517 2.3276 1.7162 1.6795 2.4185 1.3584 1.3009 2.3605 1.6590 1.1572 1.1847 1.2873 1.8389 1.5730 1.3809 1.4855 1.6610 1.7361 1.4135 1.4028 1.4383 1.5285 1.6758 1.5648 4.9704 2.9466 4.4157 1.0838 1.0874 2.1142 1.0816 1.0915 3.4264 7.2695 5.5493 9.3279 6.7252 1.0660 1.0659 1.0641 1.0591 1.0976 1.0979 1.1013 1.0875 1.0963 1.0856 1.0891 1.0884 1.0914 1.0950 1.0977 1.1004 0.0012 0.0068 0.0106 0.0201 0.0354 0.0498 0.0492 0.0773 0.1086 0.1172 0.2147 0.1392 0.3525 0.3296 0.2951 0.4320 0.4126 0.4353 0.3354 0.4953 0.9542 0.6057 1.5281 1.6042 0.8408 0.8033 0.8337 1.0631 0.4235 1.6170 0.9476 0.6243 2.2684 0.5564 0.9924 0.6432 0.8441 0.8286 0.9383 2.5060 0.7467 1.5831 0.7650 0.7831 1.4327 1.0975 1.1049 1.6243 0.9539 0.9549 1.7586 1.2525 0.9349 0.9627 1.0842 1.6237 1.3951 1.2555 1.3661 1.5442 1.6617 1.3747 1.4036 1.5198 1.6180 1.7871 1.6777 5.7592 3.5067 5.3214 1.3194 1.3463 2.6294 1.3800 1.4004 4.5868 10.6412 8.2584 14.3030 10.5623 5.5336 5.5684 5.5774 5.5527 5.9882 6.0086 6.0530 6.0496 6.1089 6.2276 6.2675 6.2694 6.3107 6.3728 6.4152 6.4833 0.8976 1.5539 2.9396 0.9949 3.0952 0.3838 1.1956 1.7311 0.8488 2.4586 0.1141 1.0402 0.8051 3.6652 0.5990 0.2177 9.8621 3.5415 23.2260 10.8780 0.0455 0.7596 13.7705 0.6727 2.1798 3.9308 3.3243 1.5718 44.8009 0.8375 1.2102 23.2217 17.9081 37.9552 3.0552 48.3925 1.0651 6.2846 29.9471 11.4102 6.0094 4.2510 1.8376 0.4388 3.4796 2.3877 15.6265 14.3526 7.3610 21.9470 4.2602 13.9406 0.1244 0.3557 1.4977 40.6911 13.2330 1.1617 0.5283 33.6317 6.9578 5.6947 19.7397 7.7515 1.9183 4.7169 5.3239 5.5463 0.5790 1.7644 20.7564 13.1399 16.1190 15.3585 13.7033 36.0361 1.0721 33.1332 126.2171 22.7107 23.8747 3.8207 29.4489 41.9981 62.7906 37.3059 32.8989 8.2097 23.7224 2.8685 2.3130 8.9956 3.5685 33.3615 12.4148 41.5418 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.07 0.17 -0.03 0.00 -0.07 0.12 0.08 0.01 0.05 0.02 0.04 0.05 0.05 -0.05 -0.02 0.03 -0.16 -0.10 -0.03 -0.13 -0.03 0.00 -0.06 0.00 -0.03 0.13 -0.01 -0.01 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.20 0.00 0.00 0.05 0.02 -0.03 0.17 -0.02 0.04 -0.16 0.01 0.01 0.00 -0.02 0.05 -0.21 -0.01 0.04 -0.12 0.17 0.09 0.10 0.17 0.14 -0.06 0.09 0.04 0.07 0.00 0.00 0.02 0.10 0.09 -0.07 -0.07 0.00 -0.21 0.03 0.07 -0.24 -0.16 -0.08 -0.07 -0.14 -0.04 -0.22 -0.03 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