Gaussian 09 GINC-KIMIK2033 CBGUSER 000270585 EM64L-G09RevD.01 16-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 258.20939999999985 0 1 AuxInfo=1/0/N:21,20,17,18,16,19,13,14,12,15,8,9,6,7,5,3,4,10,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:36ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s6;s3s6;s4s7;s2s5;s1s2s4;s5;s6;s7;s10;s12;s13;s14s17;s15s16;s1;s20;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14376.inp" -scrdir="/scratch/" chk=000270585.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 000270585 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 16 14 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 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 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 R39 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 11 20 10 11 4 5 8 9 11 10 12 7 8 13 9 14 22 23 15 16 24 17 25 18 26 19 27 19 28 18 29 30 31 21 32 33 34 35 36 1.3598 1.4802 1.4137 1.3197 1.4387 1.4643 1.3888 1.3846 1.4694 1.4211 1.4122 1.425 1.4171 1.4388 1.4165 1.4373 1.0906 1.0938 1.4162 1.3869 1.0911 1.3675 1.0889 1.3675 1.0896 1.3849 1.0902 1.4094 1.088 1.4322 1.0897 1.0887 1.0897 1.5132 1.1034 1.1034 1.0968 1.0987 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 4 4 5 3 3 9 3 3 10 7 7 8 6 6 9 3 3 6 4 4 7 2 2 5 1 1 2 5 5 16 6 6 17 7 7 18 10 10 19 12 12 19 13 13 18 14 14 17 15 15 16 1 1 1 21 21 32 20 20 20 34 34 35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 11 5 8 8 9 11 11 10 12 12 8 13 13 9 14 14 6 22 22 7 23 23 5 15 15 2 4 4 16 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 17 30 30 16 31 31 21 32 33 32 33 33 34 35 36 35 36 36 117.3176 117.8688 118.4618 118.4595 123.0787 121.1056 116.2518 122.6426 119.2811 122.4276 118.2912 119.7255 118.793 121.4815 119.0765 119.2291 121.6944 121.2434 120.0609 118.6957 120.3896 119.6747 119.9357 122.1277 117.3471 120.5251 120.5039 113.4874 126.0086 120.872 119.2514 119.8766 120.5083 118.3657 121.126 120.4905 118.3536 121.156 119.6171 118.8928 121.4901 120.2912 120.2547 119.4542 120.634 121.0144 118.3516 120.345 121.1724 118.4826 120.4033 120.162 119.4347 102.6895 107.8285 107.8361 113.8319 113.8312 110.2207 111.0554 111.5006 111.4993 107.9104 107.9096 106.7618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 11 11 11 10 10 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 9 9 2 2 5 5 5 5 24 24 6 6 25 25 7 7 26 26 10 10 27 27 12 12 28 28 13 13 29 29 1 1 1 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 11 11 20 20 20 10 10 11 11 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 2 4 21 32 33 5 15 1 4 9 11 9 11 10 12 10 12 6 22 6 22 7 23 7 23 1 2 1 2 2 15 2 15 16 24 16 24 9 14 9 14 3 22 3 22 17 25 17 25 4 23 4 23 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 30 17 30 16 31 16 31 15 31 15 31 14 30 14 30 34 35 36 34 35 36 34 35 36 0.0071 -179.9943 179.9664 -59.5375 59.4676 -0.0009 179.9993 179.9994 0.001 179.9992 -0.0008 -0.0007 179.9993 0.0009 -179.9989 -179.9992 0.0009 0.0003 -179.9996 -179.9995 0.0006 0.0004 -179.9998 -179.9996 0.0003 -179.9986 -0.0002 0.0014 179.9998 -0.0001 179.9998 179.9998 -0.0004 -179.9999 0.0001 0.0002 -179.9997 -0.0006 179.9994 179.9995 -0.0005 0.0003 -179.9998 -179.9998 0.0001 0.0003 -179.9996 -179.9996 0.0005 0.0002 -179.9996 -179.9998 0.0004 0.0003 -179.9997 -179.9997 0.0003 -180.0 0.0001 0.0002 -179.9997 0.0 -179.9999 -180.0 0.0001 0.0001 -179.9999 -180.0 0.0 0.0 -179.9999 -179.9999 0.0001 0.0001 -179.9999 180.0 0.0 -0.0002 179.9998 179.9998 -0.0003 -0.0002 179.9997 179.9998 -0.0003 179.9704 -59.6433 59.586 63.7038 -175.9099 -56.6806 -63.7543 56.6319 175.8613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10749 LenP2D= 34771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.34D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00592 0.00630 0.01480 0.01508 0.01676 0.01697 0.01706 0.01712 0.01759 0.01792 0.01812 0.01851 0.01912 0.01926 0.02018 0.02033 0.02054 0.02061 0.02069 0.02090 0.02091 0.02095 0.02114 0.02114 0.02138 0.02175 0.02190 0.02224 0.02299 0.05406 0.05445 0.05757 0.05818 0.11121 0.13437 0.14358 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16049 0.16290 0.21888 0.22000 0.22293 0.22475 0.22557 0.22995 0.23916 0.24465 0.24557 0.24933 0.25000 0.25000 0.25000 0.25038 0.28063 0.31274 0.32195 0.33310 0.33357 0.33822 0.33922 0.34093 0.34379 0.34693 0.34736 0.34781 0.34846 0.34854 0.34884 0.34944 0.34981 0.35047 0.35193 0.35785 0.36386 0.37946 0.38003 0.38483 0.39539 0.40530 0.40735 0.41068 0.42007 0.42576 0.42906 0.44046 0.46305 0.46556 0.47542 0.48366 0.49347 0.50465 0.53339 0.60128 RFO step: Lambda=-3.50984853D-05. 1 2 3 0.00214612 0.00000283 0.00000000 0.00000268 0.00000135 0.00000135 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 R39 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 D93 D94 2.61545 2.81921 2.66316 2.49680 2.74613 2.78064 2.66292 2.65591 2.77062 2.71827 2.69279 2.74522 2.69116 2.72167 2.68862 2.71988 2.07010 2.06789 2.68919 2.65505 2.06995 2.63300 2.07282 2.63312 2.07241 2.65332 2.06801 2.68932 2.07050 2.71873 2.07080 2.07052 2.07087 2.88175 2.08794 2.08793 2.08860 2.08688 2.08688 2.03632 2.06680 2.06119 2.06059 2.16141 2.10946 2.04736 2.12637 2.06306 2.15617 2.06396 2.08412 2.07299 2.12607 2.07333 2.07945 2.13040 2.12763 2.09831 2.05724 2.11124 2.07646 2.09549 2.14417 2.04396 2.09506 2.09649 2.00290 2.18380 2.11593 2.09226 2.07500 2.10690 2.07166 2.10463 2.10588 2.07025 2.10706 2.10443 2.05327 2.12549 2.09608 2.09381 2.09330 2.10229 2.10109 2.07981 2.09885 2.10335 2.08098 2.09092 2.09797 2.09429 1.85469 1.89041 1.89043 1.97002 1.97005 1.88527 1.91631 1.93626 1.93624 1.89107 1.89106 1.89167 0.00006 -3.14155 3.14131 -1.02062 1.02001 -0.00001 3.14158 3.14159 0.00001 3.14159 -0.00001 0.00000 3.14158 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -3.14157 0.00000 0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14128 -1.05212 1.05153 1.07173 -3.12167 -1.01802 -1.07231 1.01747 3.12112 0.00236 -0.00015 -0.00094 0.00015 -0.00048 -0.00040 -0.00045 -0.00008 -0.00081 0.00032 -0.00089 0.00044 -0.00063 -0.00100 -0.00080 -0.00092 -0.00013 0.00001 -0.00026 -0.00038 -0.00019 -0.00003 -0.00022 -0.00009 -0.00021 -0.00071 -0.00001 -0.00094 -0.00018 -0.00142 -0.00018 -0.00020 -0.00025 0.00033 0.00004 0.00004 0.00009 -0.00041 -0.00041 0.00097 0.00007 0.00005 -0.00003 -0.00002 -0.00006 0.00006 0.00001 -0.00009 0.00026 -0.00018 -0.00016 -0.00018 0.00034 -0.00014 -0.00019 0.00033 0.00022 -0.00024 0.00002 0.00017 -0.00029 0.00013 -0.00010 0.00035 -0.00025 -0.00004 0.00002 0.00002 0.00016 0.00004 -0.00020 0.00016 0.00026 -0.00042 0.00016 0.00024 -0.00040 0.00015 -0.00009 -0.00006 0.00012 -0.00020 0.00008 0.00002 -0.00037 0.00034 0.00003 -0.00037 0.00034 -0.00001 -0.00011 0.00012 0.00031 0.00006 0.00006 -0.00016 -0.00016 -0.00008 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 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 0.00000 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 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1.89112 1.89111 1.89330 0.00002 -3.14158 3.14149 -1.01953 1.01930 -0.00001 3.14159 3.14159 0.00001 3.14159 -0.00001 0.00000 3.14158 0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -3.14158 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14140 -1.05327 1.05292 1.06809 -3.12659 -1.02040 -1.06844 1.02007 3.12626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002359 0.000314 0.009237 0.002147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.450700e-05 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 R39 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 11 20 10 11 4 5 8 9 11 10 12 7 8 13 9 14 22 23 15 16 24 17 25 18 26 19 27 19 28 18 29 30 31 21 32 33 34 35 36 1.384 1.4919 1.4093 1.3213 1.4532 1.4715 1.4092 1.4054 1.4662 1.4384 1.425 1.4527 1.4241 1.4402 1.4228 1.4393 1.0955 1.0943 1.4231 1.405 1.0954 1.3933 1.0969 1.3934 1.0967 1.4041 1.0943 1.4231 1.0957 1.4387 1.0958 1.0957 1.0959 1.525 1.1049 1.1049 1.1052 1.1043 1.1043 -DE/DX = 0.0024|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.001|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004 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 11 10 4 4 5 3 3 9 3 3 10 7 7 8 6 6 9 3 3 6 4 4 7 2 2 5 1 1 2 5 5 16 6 6 17 7 7 18 10 10 19 12 12 19 13 13 18 14 14 17 15 15 16 1 1 1 21 21 32 20 20 20 34 34 35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 11 5 8 8 9 11 11 10 12 12 8 13 13 9 14 14 6 22 22 7 23 23 5 15 15 2 4 4 16 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 17 30 30 16 31 31 21 32 33 32 33 33 34 35 36 35 36 36 116.6726 118.4187 118.0975 118.0629 123.8396 120.8631 117.3051 121.8318 118.2047 123.5393 118.256 119.4114 118.7738 121.8148 118.7933 119.1439 122.0628 121.9045 120.2246 117.871 120.9649 118.9726 120.0626 122.8517 117.1104 120.0379 120.1202 114.7575 125.1223 121.2337 119.8774 118.8889 120.7163 118.6974 120.5863 120.6581 118.6164 120.7254 120.5751 117.6434 121.7815 120.0965 119.9664 119.9371 120.4524 120.3834 119.1642 120.2555 120.5133 119.2312 119.8009 120.2049 119.9942 106.2662 108.3125 108.3134 112.8739 112.8755 108.0178 109.7962 110.9398 110.9381 108.3505 108.3499 108.3849 -DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 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 20 20 11 11 11 11 11 10 10 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 9 9 2 2 5 5 5 5 24 24 6 6 25 25 7 7 26 26 10 10 27 27 12 12 28 28 13 13 29 29 1 1 1 32 32 32 33 33 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 11 11 20 20 20 10 10 11 11 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 2 4 21 32 33 5 15 1 4 9 11 9 11 10 12 10 12 6 22 6 22 7 23 7 23 1 2 1 2 2 15 2 15 16 24 16 24 9 14 9 14 3 22 3 22 17 25 17 25 4 23 4 23 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 30 17 30 16 31 16 31 15 31 15 31 14 30 14 30 34 35 36 34 35 36 34 35 0.0034 -179.9976 179.9837 -58.4772 58.4422 -0.0008 179.9995 179.9997 0.0008 179.9999 -0.0007 -0.0001 179.9993 0.0006 -179.9996 -179.9994 0.0004 -0.0002 179.9999 179.9998 -0.0001 0.0002 179.9999 -179.9992 0.0005 -179.999 0.0 0.0005 179.9994 0.0001 179.9998 -179.9997 0.0 -179.9998 0.0003 0.0 -179.9999 -0.0002 -180.0 179.9997 0.0 0.0004 -179.9997 -179.9996 0.0003 0.0 179.9999 179.9999 -0.0001 0.0 -179.9997 179.9997 0.0 0.0 179.9998 -179.9998 0.0001 179.9997 -0.0002 0.0 -179.9998 0.0 -179.9999 180.0 0.0001 0.0001 -180.0 -179.9999 0.0001 0.0001 -179.9999 -179.9997 0.0002 0.0 180.0 179.9999 -0.0002 0.0 -180.0 179.9999 -0.0001 -0.0001 179.9999 179.9999 0.0 179.9824 -60.2818 60.2484 61.4058 -178.8584 -58.3282 -61.4391 58.2967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 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 0 258.20939999999985 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AuxInfo=1/0/N:21,20,17,18,16,19,13,14,12,15,8,9,6,7,5,3,4,10,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:36ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s6;s3s6;s4s7;s2s5;s1s2s4;s5;s6;s7;s10;s12;s13;s14s17;s15s16;s1;s20;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344475 0.000000 3.721530 2.900571 0.000000 2.400986 2.474728 1.453189 0.000000 4.201822 2.500912 1.471451 2.508204 0.000000 5.077681 5.162407 2.476890 2.846387 3.846829 0.000000 4.210465 4.934627 2.883070 2.461130 4.352895 1.452708 0.000000 4.855321 4.308054 1.409158 2.454423 2.541700 1.424102 2.484011 0.000000 2.787734 3.739111 2.486456 1.405445 3.806975 2.474996 1.422757 2.837332 0.000000 3.626877 1.409284 2.496998 2.835741 1.438445 4.971482 5.148683 3.816343 4.240308 0.000000 1.384037 1.321251 2.493208 1.466150 2.818773 4.311801 3.814690 3.776272 2.509681 2.346081 0.000000 5.623253 3.772167 2.551987 3.842053 1.424961 4.467240 5.312512 3.043522 5.033376 2.457717 4.239313 0.000000 6.480698 6.579321 3.798803 4.286354 5.044681 1.440248 2.489760 2.502982 3.783172 6.284137 5.751984 5.387230 0.000000 5.116963 6.223829 4.321974 3.787852 5.792148 2.493688 1.439299 3.791807 2.503983 6.554403 5.013661 6.722272 2.846926 0.000000 4.760779 2.416403 3.807256 4.258149 2.478619 6.273679 6.552988 5.016323 5.661961 1.423057 3.621667 2.825479 7.517913 7.967538 0.000000 6.399350 4.242983 3.833316 4.971897 2.465923 5.870624 6.668354 4.447501 6.263153 2.835231 5.045428 1.404993 6.775857 8.091217 2.445987 0.000000 7.062286 7.548338 4.939745 5.123417 6.285988 2.462863 2.852204 3.771477 4.274638 7.433714 6.565097 6.741893 1.393324 2.455905 8.731551 8.138878 0.000000 6.473134 7.395860 5.153962 4.922455 6.604965 2.858145 2.461377 4.282058 3.771000 7.552154 6.253172 7.324058 2.458270 1.393387 8.932146 8.726155 1.438689 0.000000 6.038535 3.713947 4.328022 5.141755 2.857543 6.652659 7.204498 5.273160 6.529712 2.455451 4.799021 2.450428 7.731948 8.643459 1.404077 1.423125 9.042835 9.452030 0.000000 1.491860 2.723398 4.941452 3.770445 5.084559 6.536594 5.702227 6.192414 4.279536 4.131931 2.448457 6.444585 7.952371 6.571411 4.917083 6.961294 8.554132 7.940969 6.304054 0.000000 2.413629 4.217477 6.131665 4.803782 6.479152 7.352906 6.288618 7.255729 4.920033 5.625445 3.707648 7.871979 8.702297 6.872899 6.441638 8.460313 9.094308 8.266075 7.828905 1.524955 0.000000 5.840549 4.983271 2.177124 3.458304 2.793637 2.164868 3.465616 1.095451 3.932543 4.213643 4.666481 2.740929 2.707549 4.656081 5.203902 4.098304 4.094933 4.902186 5.163984 7.112377 8.252936 0.000000 2.423565 4.044293 3.471097 2.159320 4.667041 3.472961 2.186671 3.931456 1.094281 4.841111 2.724092 5.976303 4.671866 2.748541 6.228903 7.131217 4.929189 4.134835 7.241098 3.837920 4.170833 5.026751 0.000000 6.292509 4.677784 2.797322 4.232524 2.187561 4.111585 5.199964 2.740989 5.219616 3.456194 4.930035 1.095369 4.779182 6.532796 3.920689 2.158899 6.168621 6.934917 3.436341 7.263412 8.629237 2.074220 6.251035 0.000000 7.237707 7.023063 4.134441 4.921724 5.159296 2.189671 3.479392 2.728999 4.660402 6.514260 6.359121 5.204111 1.096889 3.943811 7.622954 6.531318 2.167914 3.457997 7.635723 8.674672 9.539009 2.472067 5.624343 4.415119 0.000000 4.933181 6.419345 4.957886 4.130653 6.396310 3.481275 2.187745 4.667695 2.730646 6.965723 5.130217 7.460396 3.943574 1.096670 8.388538 8.787565 3.457030 2.169259 9.201137 6.299375 6.363293 5.611684 2.518143 7.387421 5.040452 0.000000 4.810053 2.588753 4.656781 4.842377 3.454239 7.131968 7.248918 5.950451 6.211175 2.160500 3.906657 3.919376 8.434866 8.624110 1.094341 3.451359 9.594193 9.680229 2.188047 4.626830 6.116617 6.229722 6.621644 5.014696 8.612201 8.933566 0.000000 7.483520 5.338468 4.719749 5.956294 3.455554 6.523028 7.464905 5.109944 7.193949 3.930889 6.121772 2.170784 7.260532 8.859265 3.437497 1.095659 8.649220 9.373087 2.186789 8.055741 9.555875 4.554288 8.109536 2.481473 6.860446 9.624597 4.360420 0.000000 8.158077 8.599175 5.917861 6.195836 7.204838 3.459403 3.947856 4.664307 5.370396 8.414016 7.645396 7.525073 2.164872 3.438327 9.673448 8.900157 1.095821 2.192532 9.891830 9.649915 10.175905 4.803787 6.006519 6.844114 2.505710 4.350875 10.571728 9.316216 0.000000 7.255761 8.364445 6.227663 5.904502 7.685628 3.953626 3.458785 5.377629 4.666222 8.595319 7.174570 8.419730 3.440307 2.166184 9.986983 9.821746 2.193145 1.095674 10.536973 8.687979 8.858711 5.977621 4.850109 8.021060 4.350755 2.510018 10.706947 10.465239 2.507755 0.000000 6.932597 4.588152 5.423844 6.206035 3.953385 7.737862 8.299442 6.348997 7.601521 3.449232 5.760460 3.441527 8.789368 9.738206 2.172677 2.187569 10.113549 10.544913 1.095858 7.033349 8.550738 6.180938 8.279802 4.336361 8.645517 10.285442 2.531821 2.517745 10.943404 11.630891 0.000000 2.117130 2.652027 5.091367 4.076631 5.044463 6.862118 6.144694 6.392147 4.747633 3.974183 2.706726 6.332073 8.284390 7.091777 4.588345 6.723100 8.964982 8.433672 5.969093 1.104888 2.203662 7.243599 4.426093 7.207514 8.942846 6.888025 4.203802 7.801838 10.054592 9.217958 6.628404 0.000000 2.117139 2.651602 5.091106 4.076461 5.044085 6.862004 6.144669 6.391934 4.747607 3.973735 2.706489 6.331666 8.284293 7.091837 4.587840 6.722639 8.964956 8.433718 5.968595 1.104884 2.203679 7.243345 4.426172 7.207142 8.942703 6.888156 4.203280 7.801375 10.054567 9.218048 6.627894 1.787945 0.000000 3.388252 4.851266 7.053724 5.787597 7.249321 8.412323 7.381214 8.240619 6.000616 6.248174 4.576062 8.601534 9.777797 7.977510 6.875267 9.053974 10.194982 9.370552 8.279156 2.165334 1.105238 9.206465 5.274614 9.428728 10.592405 7.452743 6.385351 10.142522 11.278113 9.953307 8.894229 2.554895 2.555128 0.000000 2.667246 4.647383 6.270772 4.900759 6.752899 7.270349 6.129772 7.298599 4.831485 6.020088 3.981643 8.155629 8.567348 6.588824 6.922981 8.828211 8.864978 7.965746 8.282756 2.179161 1.104327 8.323287 3.998072 8.848897 9.446787 6.008452 6.673509 9.917580 9.928865 8.496629 9.046678 3.117353 2.552439 1.791540 0.000000 2.666940 4.647510 6.270669 4.900546 6.752964 7.270023 6.129323 7.298418 4.831057 6.020257 3.981554 8.155743 8.566989 6.588245 6.923279 8.828433 8.864515 7.965184 8.283061 2.179141 1.104328 8.323160 3.997486 8.848955 9.446492 6.007770 6.673879 9.917814 9.928397 8.496007 9.047046 2.552584 3.117345 1.791534 1.791190 0.000000 0.3935871 0.2388109 0.1489120 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10713 LenP2D= 34553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -861.585902741274 -861.664457412633 -0.078554671360 -861.808614377528 -0.144156964895 -861.261876443907 0.546737933621 -861.816816388565 -0.554939944658 -861.877054861470 -0.060238472905 -861.877682038497 -0.000627177027 -861.877783462563 -0.000101424066 -861.877790999342 -0.000007536779 -861.877793608060 -0.000002608718 -861.877916882577 -0.000123274517 -861.877917160608 -0.000000278031 -861.877917030142 0.000000130466 -861.877917243247 -0.000000213105 -861.877917248305 -0.000000005059 -861.877917248588 -0.000000000282 -861.877917248670 -0.000000000083 -861.877917248687 -0.000000000016 -861.877917249 18 8.582586798647e+02 -5.012723022201e+03 1.788480833061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26169074e-01 7.36244008e-02 2.34120444e-04 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 8 7 6 6 6 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 0.003517789 0.009007009 0.000012477 -0.001093862 -0.003235947 -0.000000862 -0.009820169 0.000330651 -0.000002037 -0.019620226 -0.001903603 -0.000004544 0.005626295 -0.001790358 0.000000838 0.003005462 -0.017154231 -0.000004749 0.003364651 0.015851594 0.000005981 0.008670154 -0.005527525 -0.000000073 0.010063430 0.009626047 0.000004976 -0.003025996 0.015321083 0.000004109 0.004929183 -0.013041312 -0.000006825 0.009104628 -0.001204084 0.000001305 -0.017802103 -0.006798675 -0.000006030 -0.016599807 0.009389747 -0.000000882 0.000164641 0.009643291 0.000002742 -0.004076731 -0.009903685 -0.000003784 0.018130513 0.006051971 0.000005573 0.016526279 -0.008339793 0.000001178 -0.009670112 -0.009426086 -0.000004931 0.006394640 -0.000067440 -0.000002045 -0.001756204 0.009553796 0.000002661 0.001869011 -0.002409379 -0.000000119 -0.000533034 0.000156020 -0.000000011 0.000285652 -0.003069623 -0.000000739 0.000245678 -0.005073311 -0.000001326 0.000510501 0.004518766 0.000001345 -0.000774144 0.002862903 0.000000621 -0.000081695 -0.005128816 -0.000001458 0.002849456 -0.003154333 -0.000000321 0.003648038 0.003036992 0.000001701 -0.003908341 -0.001435319 -0.000001191 -0.003295764 0.000942480 0.001380287 -0.003286702 0.000938859 -0.001384537 -0.004677107 0.003596495 -0.000000170 0.000556632 -0.001084472 0.004041927 0.000559364 -0.001079715 -0.004041088 0.019620226 0.006258220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -861.883847099040 -861.884113289604 -0.000266190564 -861.884049131487 0.000064158117 -861.884125248356 -0.000076116869 -861.884128202724 -0.000002954368 -861.884239146681 -0.000110943957 -861.884239005235 0.000000141446 -861.884239404240 -0.000000399004 -861.884239523236 -0.000000118996 -861.884239552504 -0.000000029268 -861.884239554465 -0.000000001961 -861.884239554465 0.000000000000 -861.884239554492 -0.000000000027 -861.884239554 13 8.574808271612e+02 -4.984450016626e+03 1.774810234514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -18.794686 -13.990924 -9.992964 -9.948420 -9.939802 -9.929124 -9.926147 -9.925175 -9.923224 -9.919445 -9.914653 -9.913547 -9.913157 -9.912857 -9.912824 -9.912548 -9.908174 -9.907012 -9.906390 -9.901090 -9.891075 -0.979448 -0.857960 -0.802462 -0.770834 -0.758140 -0.716147 -0.703305 -0.697038 -0.672541 -0.669379 -0.649254 -0.598854 -0.585292 -0.565289 -0.549851 -0.546596 -0.532607 -0.502177 -0.485915 -0.472357 -0.460405 -0.450279 -0.426772 -0.418256 -0.409948 -0.409739 -0.400435 -0.384726 -0.382572 -0.381461 -0.377553 -0.369623 -0.353497 -0.349913 -0.346294 -0.337279 -0.335465 -0.320254 -0.314370 -0.309027 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1.455667 1.464321 1.582542 1.238523 1.534621 1.263808 1.404991 1.090032 1.356520 1.409537 1.338552 1.442505 1.257508 1.419291 1.008875 1.361805 1.365203 1.433771 1.014677 1.207874 1.422425 1.128178 1.526306 1.446368 1.053279 1.515776 1.610059 1.119009 1.953820 1.138901 1.514916 1.142432 1.365223 1.910957 1.402061 1.400871 1.451563 1.519995 1.536646 1.420729 1.484738 1.768115 2.201843 1.773794 1.255568 1.172001 1.199564 1.726577 1.141246 1.126805 1.274212 1.133052 1.226774 1.154859 1.172661 1.200060 1.924488 1.395839 1.072684 1.463735 1.424044 1.483039 1.783126 1.233281 1.631895 1.482553 1.603491 1.139714 1.257104 1.217522 1.474685 1.167624 1.386380 1.281472 1.519927 1.209909 1.311099 1.389367 1.394234 1.587736 1.543570 1.710088 1.366527 1.293024 1.842227 1.488836 1.638571 1.344247 1.576776 1.369398 1.980483 2.054476 1.401908 1.944576 1.889129 1.711323 1.835592 1.458613 2.082635 1.869942 1.496785 2.190034 1.472211 2.199787 1.848952 2.040949 2.443288 1.515270 2.130505 2.272609 2.272679 2.389915 1.512785 1.512064 2.166677 1.508426 2.464859 2.159004 2.305807 2.279289 1.604658 1.544455 2.393780 2.319128 1.594341 2.901320 2.103063 2.084000 2.784157 2.545199 2.429589 2.582021 2.939499 2.376718 2.977555 3.023482 2.014187 2.462324 2.352458 2.037235 2.370828 2.758158 2.256826 2.572756 2.722011 2.588166 2.515708 2.824379 2.958535 2.887461 2.906041 2.906942 2.758071 2.827257 2.876813 2.762762 2.853190 2.826405 2.977935 2.845207 2.520528 2.667302 2.590866 2.875711 2.714616 2.789134 2.794523 2.828282 2.732672 3.019151 2.832477 2.965910 2.831925 3.111031 2.843339 2.818730 2.896395 2.947174 2.911847 3.001991 3.040168 3.887402 5.451184 57.412420 57.407911 57.408983 57.404918 57.413197 57.396846 57.403984 57.410163 57.391776 57.398492 57.407848 57.402980 57.399270 57.404079 57.399608 57.388443 57.390440 57.392125 57.379479 80.068314 105.841984 8.574808271612D+02 PT1133.300S 2018-03-16T20:19:47.000+01:00 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 O N C C C 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 -0.255523 -0.063888 0.399583 0.125347 0.252660 0.401112 0.414955 -0.630660 -0.621375 -0.030237 -0.069812 -0.366370 -0.427509 -0.422702 -0.338218 -0.282705 -0.243612 -0.243717 -0.230548 -0.220927 -0.693123 0.233577 0.277670 0.219199 0.247188 0.250099 0.260338 0.230251 0.233248 0.234139 0.231849 0.227997 0.228019 0.212557 0.230568 0.230568 0.00000 -9.92912 -9.92615 -9.92517 -9.92322 -9.91944 -9.91465 -9.91355 -9.91316 -9.91286 -9.91282 -9.91255 -9.90817 -9.90701 -9.90639 -9.90109 -9.89107 -0.97945 -0.85796 -0.80246 -0.77083 -0.75814 -0.71615 -0.70331 -0.69704 -0.67254 -0.66938 -0.64925 -0.59885 -0.58529 -0.56529 -0.54985 -0.54660 -0.53261 -0.50218 -0.48591 -0.47236 -0.46041 -0.45028 -0.42677 -0.41826 -0.40995 -0.40974 -0.40043 -0.38473 -0.38257 -0.38146 -0.37755 -0.36962 -0.35350 -0.34991 -0.34629 -0.33728 -0.33547 -0.32025 -0.31437 -0.30903 -0.30684 -0.30014 -0.29665 -0.28644 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0.97574 0.98507 0.99101 1.00158 1.01316 1.02591 1.03882 1.07026 1.07228 1.08724 1.09685 1.12283 1.14236 1.14957 1.16215 1.16814 1.18303 1.21260 1.22945 1.23684 1.26572 1.28065 1.28253 1.29638 1.31977 1.41617 1.43612 1.46491 1.50125 1.51735 1.80539 22.24983 22.42422 22.47952 22.50689 22.53041 22.56236 22.57549 22.60433 22.62332 22.63389 22.64877 22.67243 22.68776 22.71905 22.74089 22.76854 22.77349 22.79168 22.81650 31.57929 41.56678 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S 1.13234 0.85932 0.94600 0.90239 1.14036 1.00737 1.28167 0.33147 0.20060 0.46651 1.15964 0.83038 0.87256 0.75907 1.08271 0.98399 0.89284 0.13511 0.02434 0.31778 1.17434 0.81372 0.74958 0.46590 0.92585 0.90967 0.76945 -0.14955 -0.26486 0.21847 1.17428 0.81373 0.74578 0.48889 0.91281 0.91294 0.80019 -0.01691 -0.18777 0.22844 1.17430 0.81377 0.74843 0.46120 0.90423 0.92190 0.79217 -0.14818 -0.14696 0.22327 1.17436 0.81377 0.75454 0.45114 0.92854 0.91288 0.76303 -0.07692 -0.34145 0.20575 1.17434 0.81379 0.75347 0.45347 0.92854 0.91140 0.77035 -0.07909 -0.35412 0.21012 1.17432 0.81386 0.74416 0.60601 0.91765 0.94002 0.76939 0.19948 0.20912 0.25018 1.17435 0.81384 0.74799 0.62823 0.91809 0.95789 0.74221 0.19971 0.20323 0.23360 1.17437 0.81381 0.76167 0.40607 0.94426 0.84587 0.78992 -0.02138 0.10225 0.22217 1.17438 0.81381 0.77899 0.30309 0.93491 0.79948 0.79572 0.26490 0.00758 0.19817 1.17436 0.81400 0.74980 0.56119 0.93702 0.91875 0.76286 0.11063 0.09124 0.24696 1.17438 0.81400 0.75255 0.55248 0.91656 0.93740 0.75862 0.07149 0.19841 0.25134 1.17438 0.81399 0.75344 0.55435 0.91543 0.94163 0.75343 0.06936 0.19775 0.24761 1.17439 0.81400 0.75382 0.54620 0.92502 0.93286 0.75448 0.15239 0.03615 0.23845 1.17440 0.81410 0.75176 0.54179 0.91085 0.93735 0.75884 -0.01881 0.15010 0.24990 1.17442 0.81413 0.75469 0.53754 0.93931 0.91322 0.74850 0.10540 0.00847 0.24576 1.17441 0.81414 0.75418 0.53681 0.94067 0.90982 0.75279 0.11653 -0.00569 0.24774 1.17442 0.81414 0.75458 0.54869 0.93395 0.91846 0.75065 0.10407 -0.00854 0.24782 1.17444 0.81418 0.75150 0.59742 0.75917 0.83397 0.97951 0.07409 0.03344 0.19872 1.17422 0.81434 0.72536 0.68614 0.92066 0.86518 0.93332 0.20588 0.12629 0.23171 0.51741 0.24990 0.51140 0.21062 0.51889 0.26215 0.51594 0.24115 0.51557 0.23781 0.51316 0.22998 0.51600 0.25764 0.51573 0.25457 0.51563 0.25432 0.51569 0.25523 0.51287 0.26054 0.51287 0.26053 0.50757 0.28162 0.50866 0.26350 0.50866 0.26350 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 O N C C C 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 -0.268036 -0.058425 0.387434 0.127620 0.255866 0.414370 0.417728 -0.624182 -0.619132 -0.039027 -0.071030 -0.366806 -0.427229 -0.421369 -0.327748 -0.270288 -0.241451 -0.241394 -0.238241 -0.216449 -0.683091 0.232694 0.277981 0.218955 0.242904 0.246620 0.256855 0.226359 0.229696 0.230051 0.229082 0.226586 0.226602 0.210809 0.227841 0.227843 0.00000 3.88253832e-01 3.65866842e-02 1.35757200e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9868 0.0930 0.0003 0.9912 -105.8372 -101.1344 -128.8172 -2.6680 0.0038 0.0091 6.0924 10.7952 -16.8876 -2.6680 0.0038 0.0091 49.4045 -11.4722 -0.1263 -14.3095 -8.5868 -0.0289 -2.3012 6.5041 -0.0457 -0.0083 -5116.0474 -3244.8423 -153.3316 56.2600 -0.3208 -50.7491 -0.4866 -0.6569 -0.6576 -1354.7264 -1106.2499 -659.2219 -0.0835 -0.1484 -18.1207 0 -861.8842396 6.556E-9 6.043E-4 4.5295601,8.0259476,-12.5555077,-1.9835818,0.0028577,0.0067391 C01 [X(C19H15N1O1)] 0.3882538 0.0365867 0.0001358 @ -0.000502441 0.002104906 0.000004071 -0.000010817 -0.001020754 0.000000243 -0.000085607 0.000064416 0.000000083 -0.000772268 0.000132853 -0.000000256 0.000730480 -0.001093740 -0.000000269 0.000311389 -0.001609678 -0.000000483 0.000182829 0.001579840 0.000000579 0.000274559 0.000769281 0.000000202 0.000802803 -0.000811774 -0.000000086 -0.000719156 0.001352224 0.000000141 0.000984728 -0.002722873 -0.000002733 -0.000202326 0.000754057 0.000000222 -0.001111077 0.000527690 -0.000000065 -0.001010712 -0.000427400 -0.000000333 0.000287718 -0.000902208 -0.000000264 -0.000508461 0.000589283 0.000000082 0.000407137 0.001537378 0.000000600 0.000214875 -0.001544393 -0.000000458 0.000567801 -0.000102840 0.000000011 0.001136408 -0.000371999 -0.000002030 0.000452469 0.000486151 -0.000000016 -0.000120980 0.000131346 0.000000096 -0.000202197 0.000012484 0.000000023 -0.000220164 0.000031435 -0.000000102 0.000338629 0.000206909 0.000000147 0.000300533 -0.000223299 0.000000010 0.000016831 0.000003173 0.000000001 0.000161757 0.000158581 0.000000021 -0.000332350 -0.000194847 -0.000000125 -0.000331087 0.000223469 0.000000011 0.000188740 0.000192967 0.000000106 -0.000302281 0.000127997 0.000113872 -0.000303245 0.000129289 -0.000113355 -0.000067044 0.000059637 0.000001081 -0.000277964 -0.000074923 -0.000304255 -0.000279509 -0.000074637 0.000303230 258.20939999999985 AuxInfo=1/0/N:21,20,17,18,16,19,13,14,12,15,8,9,6,7,5,3,4,10,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:36ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s6;s3s6;s4s7;s2s5;s1s2s4;s5;s6;s7;s10;s12;s13;s14s17;s15s16;s1;s20;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000270585 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:21,20,17,18,16,19,13,14,12,15,8,9,6,7,5,3,4,10,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:36ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s6;s3s6;s4s7;s2s5;s1s2s4;s5;s6;s7;s10;s12;s13;s14s17;s15s16;s1;s20;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5384.inp" -scrdir="/scratch/" chk=000270585-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 000270585 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 16 14 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 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 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| 0.002785 0.000606 0.008139 0.002727 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.838888e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1490.2747207677 240 564 240 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 258.20939999999985 AuxInfo=1/0/N:21,20,17,18,16,19,13,14,12,15,8,9,6,7,5,3,4,10,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:36ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s6;s3s6;s4s7;s2s5;s1s2s4;s5;s6;s7;s10;s12;s13;s14s17;s15s16;s1;s20;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344475 0.000000 3.721530 2.900571 0.000000 2.400986 2.474728 1.453189 0.000000 4.201821 2.500911 1.471451 2.508204 0.000000 5.077681 5.162407 2.476889 2.846387 3.846829 0.000000 4.210465 4.934627 2.883071 2.461130 4.352895 1.452709 0.000000 4.855321 4.308053 1.409158 2.454423 2.541700 1.424102 2.484011 0.000000 2.787734 3.739111 2.486457 1.405446 3.806976 2.474996 1.422757 2.837332 0.000000 3.626876 1.409283 2.496997 2.835741 1.438445 4.971481 5.148683 3.816342 4.240308 0.000000 1.384037 1.321251 2.493207 1.466149 2.818772 4.311800 3.814689 3.776272 2.509681 2.346081 0.000000 5.623252 3.772167 2.551987 3.842053 1.424961 4.467240 5.312512 3.043522 5.033376 2.457717 4.239313 0.000000 6.480699 6.579321 3.798803 4.286355 5.044681 1.440248 2.489761 2.502982 3.783173 6.284137 5.751984 5.387230 0.000000 5.116963 6.223830 4.321975 3.787852 5.792149 2.493689 1.439299 3.791808 2.503983 6.554403 5.013661 6.722272 2.846927 0.000000 4.760778 2.416402 3.807256 4.258149 2.478619 6.273679 6.552988 5.016323 5.661961 1.423058 3.621667 2.825479 7.517913 7.967539 0.000000 6.399349 4.242982 3.833315 4.971896 2.465923 5.870624 6.668354 4.447501 6.263153 2.835230 5.045427 1.404993 6.775857 8.091218 2.445987 0.000000 7.062286 7.548338 4.939744 5.123417 6.285988 2.462863 2.852204 3.771477 4.274637 7.433713 6.565097 6.741893 1.393324 2.455905 8.731551 8.138878 0.000000 6.473134 7.395859 5.153962 4.922455 6.604965 2.858145 2.461377 4.282058 3.770999 7.552154 6.253172 7.324057 2.458270 1.393387 8.932146 8.726155 1.438689 0.000000 6.038534 3.713947 4.328021 5.141754 2.857543 6.652658 7.204498 5.273160 6.529713 2.455451 4.799022 2.450428 7.731948 8.643459 1.404077 1.423124 9.042835 9.452030 0.000000 1.491861 2.723399 4.941453 3.770445 5.084559 6.536594 5.702227 6.192414 4.279537 4.131931 2.448457 6.444586 7.952372 6.571411 4.917084 6.961294 8.554132 7.940969 6.304054 0.000000 2.413628 4.217477 6.131665 4.803782 6.479151 7.352906 6.288618 7.255728 4.920033 5.625445 3.707648 7.871978 8.702298 6.872899 6.441637 8.460312 9.094308 8.266075 7.828905 1.524954 0.000000 5.840549 4.983271 2.177124 3.458304 2.793637 2.164868 3.465616 1.095452 3.932543 4.213643 4.666481 2.740929 2.707550 4.656082 5.203902 4.098304 4.094932 4.902186 5.163984 7.112377 8.252935 0.000000 2.423566 4.044293 3.471098 2.159321 4.667042 3.472961 2.186671 3.931456 1.094281 4.841111 2.724093 5.976304 4.671867 2.748541 6.228903 7.131217 4.929189 4.134835 7.241099 3.837920 4.170832 5.026751 0.000000 6.292509 4.677783 2.797321 4.232523 2.187561 4.111584 5.199964 2.740989 5.219616 3.456194 4.930035 1.095369 4.779182 6.532797 3.920689 2.158900 6.168621 6.934917 3.436341 7.263413 8.629237 2.074219 6.251035 0.000000 7.237707 7.023062 4.134441 4.921724 5.159296 2.189671 3.479392 2.728999 4.660402 6.514260 6.359121 5.204112 1.096889 3.943811 7.622954 6.531319 2.167913 3.457997 7.635723 8.674672 9.539009 2.472068 5.624343 4.415119 0.000000 4.933181 6.419344 4.957886 4.130653 6.396310 3.481275 2.187744 4.667695 2.730645 6.965722 5.130216 7.460396 3.943575 1.096669 8.388537 8.787565 3.457030 2.169259 9.201137 6.299374 6.363292 5.611684 2.518142 7.387421 5.040452 0.000000 4.810052 2.588753 4.656781 4.842376 3.454239 7.131968 7.248917 5.950451 6.211175 2.160500 3.906658 3.919375 8.434866 8.624110 1.094341 3.451358 9.594192 9.680228 2.188047 4.626830 6.116617 6.229722 6.621644 5.014696 8.612201 8.933565 0.000000 7.483520 5.338468 4.719749 5.956293 3.455554 6.523027 7.464905 5.109944 7.193949 3.930889 6.121772 2.170784 7.260532 8.859265 3.437497 1.095659 8.649219 9.373087 2.186789 8.055741 9.555874 4.554287 8.109536 2.481473 6.860446 9.624597 4.360420 0.000000 8.158077 8.599175 5.917861 6.195836 7.204838 3.459403 3.947856 4.664307 5.370396 8.414016 7.645395 7.525073 2.164872 3.438327 9.673448 8.900157 1.095821 2.192532 9.891829 9.649915 10.175905 4.803787 6.006519 6.844113 2.505710 4.350875 10.571727 9.316216 0.000000 7.255761 8.364445 6.227664 5.904503 7.685629 3.953627 3.458786 5.377629 4.666222 8.595319 7.174570 8.419730 3.440308 2.166184 9.986983 9.821746 2.193146 1.095674 10.536974 8.687979 8.858711 5.977621 4.850109 8.021060 4.350755 2.510019 10.706947 10.465239 2.507755 0.000000 6.932597 4.588152 5.423845 6.206035 3.953385 7.737862 8.299443 6.348998 7.601522 3.449233 5.760461 3.441528 8.789369 9.738207 2.172677 2.187569 10.113549 10.544913 1.095858 7.033350 8.550738 6.180938 8.279803 4.336362 8.645518 10.285442 2.531821 2.517746 10.943404 11.630892 0.000000 2.117130 2.652028 5.091368 4.076631 5.044463 6.862118 6.144694 6.392147 4.747634 3.974183 2.706727 6.332073 8.284390 7.091777 4.588345 6.723100 8.964982 8.433672 5.969093 1.104889 2.203662 7.243599 4.426093 7.207515 8.942846 6.888025 4.203802 7.801839 10.054592 9.217958 6.628404 0.000000 2.117139 2.651602 5.091107 4.076461 5.044085 6.862004 6.144669 6.391934 4.747607 3.973735 2.706490 6.331667 8.284293 7.091838 4.587840 6.722638 8.964956 8.433718 5.968596 1.104884 2.203678 7.243346 4.426172 7.207142 8.942703 6.888156 4.203280 7.801375 10.054567 9.218049 6.627894 1.787945 0.000000 3.388252 4.851266 7.053724 5.787597 7.249321 8.412324 7.381214 8.240619 6.000616 6.248174 4.576063 8.601534 9.777798 7.977510 6.875267 9.053973 10.194982 9.370552 8.279155 2.165333 1.105238 9.206465 5.274614 9.428728 10.592405 7.452743 6.385351 10.142522 11.278113 9.953308 8.894229 2.554895 2.555128 0.000000 2.667246 4.647384 6.270773 4.900760 6.752900 7.270350 6.129772 7.298600 4.831486 6.020088 3.981644 8.155630 8.567349 6.588825 6.922981 8.828211 8.864978 7.965747 8.282756 2.179160 1.104327 8.323288 3.998072 8.848898 9.446788 6.008452 6.673509 9.917580 9.928865 8.496630 9.046678 3.117353 2.552438 1.791540 0.000000 2.666941 4.647511 6.270669 4.900547 6.752964 7.270023 6.129323 7.298418 4.831058 6.020257 3.981554 8.155744 8.566989 6.588245 6.923279 8.828433 8.864515 7.965184 8.283062 2.179141 1.104329 8.323161 3.997486 8.848955 9.446492 6.007770 6.673880 9.917815 9.928397 8.496007 9.047046 2.552584 3.117345 1.791534 1.791191 0.000000 C19H15NO 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 0 258.20939999999985 AuxInfo=1/0/N:21,20,17,18,16,19,13,14,12,15,8,9,6,7,5,3,4,10,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:36ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s6;s3s6;s4s7;s2s5;s1s2s4;s5;s6;s7;s10;s12;s13;s14s17;s15s16;s1;s20;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3935871 0.2388109 0.1489120 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= 12246 NPrTT= 63321 LenC2= 10713 LenP2D= 34553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -861.610611195317 -861.708397536356 -0.097786341039 -861.820644553545 -0.112247017189 -861.843160078630 -0.022515525085 -861.880692036609 -0.037531957979 -861.883707950828 -0.003015914219 -861.884225104414 -0.000517153586 -861.884267148517 -0.000042044103 -861.884274894720 -0.000007746203 -861.884233700196 0.000041194524 -861.884233769636 -0.000000069440 -861.884233964791 -0.000000195155 -861.884234225503 -0.000000260712 -861.884234246726 -0.000000021223 -861.884234247636 -0.000000000909 -861.884234247726 -0.000000000090 -861.884234247762 -0.000000000036 -861.884234247791 -0.000000000029 -861.884234248 18 8.574808205955e+02 -4.984450070416e+03 1.774810294805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207041. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.21D+03 2.26D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.31D+02 3.18D+00. 108 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.38D+00 1.16D-01. 108 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.85D-04 1.76D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.05D-07 2.71D-05. 18 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.48D-11 2.87D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.52D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.749 28.828 271.105 0.001 -0.003 89.894 766.132 71.642 571.983 0.003 -0.011 139.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3073.600S 2018-03-16T20:32:54.000+01:00 -18.79468 -13.99092 -9.99296 -9.94842 -9.93980 -9.92913 -9.92615 -9.92518 -9.92322 -9.91944 -9.91465 -9.91355 -9.91316 -9.91286 -9.91283 -9.91255 -9.90817 -9.90701 -9.90639 -9.90109 -9.89107 -0.97945 -0.85796 -0.80246 -0.77084 -0.75814 -0.71615 -0.70330 -0.69704 -0.67254 -0.66938 -0.64925 -0.59885 -0.58529 -0.56529 -0.54985 -0.54660 -0.53261 -0.50218 -0.48592 -0.47236 -0.46041 -0.45028 -0.42677 -0.41826 -0.40995 -0.40974 -0.40043 -0.38473 -0.38257 -0.38146 -0.37755 -0.36962 -0.35350 -0.34992 -0.34629 -0.33728 -0.33546 -0.32025 -0.31437 -0.30903 -0.30684 -0.30014 -0.29665 -0.28644 -0.26670 -0.25899 -0.24612 -0.21814 -0.21405 -0.20438 -0.18614 -0.09293 -0.06859 -0.03965 -0.02934 -0.00798 0.01553 0.05996 0.06241 0.08810 0.09224 0.09818 0.10945 0.11032 0.11524 0.11886 0.12753 0.13143 0.13616 0.14723 0.15002 0.15405 0.16507 0.16780 0.17345 0.18401 0.18825 0.19287 0.19601 0.20445 0.20711 0.21061 0.21976 0.22854 0.23176 0.24017 0.24378 0.24897 0.25584 0.26476 0.26659 0.26936 0.27336 0.27874 0.28105 0.29001 0.29645 0.29898 0.30485 0.30716 0.31609 0.32680 0.33118 0.33593 0.33717 0.34073 0.35179 0.35647 0.35661 0.35877 0.36892 0.36937 0.37171 0.37484 0.38029 0.38909 0.39328 0.39657 0.39971 0.40463 0.41059 0.41498 0.41536 0.42807 0.42918 0.44424 0.45949 0.46497 0.47522 0.48147 0.49023 0.49099 0.49701 0.51520 0.53276 0.53734 0.54779 0.54843 0.55432 0.56625 0.56975 0.58025 0.61255 0.62023 0.62980 0.63787 0.65827 0.66385 0.68160 0.69847 0.69884 0.71020 0.74506 0.76650 0.78378 0.82152 0.83006 0.83386 0.85373 0.87076 0.88128 0.88721 0.90187 0.92723 0.94350 0.94673 0.96288 0.97576 0.98508 0.99103 1.00159 1.01320 1.02592 1.03883 1.07027 1.07228 1.08725 1.09685 1.12285 1.14238 1.14959 1.16217 1.16815 1.18305 1.21263 1.22946 1.23683 1.26572 1.28066 1.28253 1.29638 1.31978 1.41618 1.43612 1.46491 1.50125 1.51736 1.80539 22.24983 22.42422 22.47952 22.50689 22.53041 22.56236 22.57549 22.60433 22.62332 22.63389 22.64877 22.67243 22.68775 22.71905 22.74089 22.76854 22.77349 22.79168 22.81650 31.57930 41.56679 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 O N C C C 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 -0.268015 -0.058392 0.387407 0.127621 0.256011 0.414274 0.417750 -0.624151 -0.619172 -0.038978 -0.071148 -0.366875 -0.427204 -0.421352 -0.327796 -0.270293 -0.241430 -0.241412 -0.238252 -0.216436 -0.683048 0.232692 0.278014 0.218958 0.242901 0.246622 0.256870 0.226360 0.229694 0.230056 0.229083 0.226585 0.226601 0.210790 0.227831 0.227833 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 20 21 O N C C C C C C C C C C C C C C C C C C C -0.268015 -0.058392 0.387407 0.127621 0.256011 0.414274 0.417750 -0.391459 -0.341158 -0.038978 -0.071148 -0.147917 -0.184302 -0.174730 -0.070927 -0.043933 -0.011736 -0.011356 -0.009169 0.236749 -0.016593 0.00000 3.86454716e-01 5.17856570e-02 4.60408716e-05 3.74749177e+02 2.88279840e+01 2.71105414e+02 1.15530518e-03 -3.09645684e-03 8.98941940e+01 -0.0013 -0.0004 0.0011 2.2515 8.0654 8.8393 47.3346 64.8586 73.3785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.2592 64.8504 73.3744 94.1367 95.8480 134.7534 158.2394 164.0948 233.3996 256.3053 277.6972 285.2793 292.9302 327.6173 329.4773 365.7290 412.1538 466.0615 477.5067 478.7766 529.2032 533.5413 545.0330 566.8644 582.9288 621.9750 632.9452 637.9015 702.9419 715.6339 730.6241 763.0777 768.5058 775.2242 784.1172 795.1401 802.2667 842.2231 864.1192 878.7623 885.6378 899.2016 909.6018 940.6986 955.5956 969.5040 972.4328 987.9166 993.1386 1015.2676 1020.7399 1033.6112 1075.3715 1109.5736 1114.4061 1136.0529 1137.2506 1169.7488 1172.4955 1205.7409 1218.8131 1235.8342 1243.7816 1251.0372 1283.7703 1304.9101 1316.4528 1326.2486 1370.7747 1375.8544 1399.5459 1406.3455 1423.0899 1434.0810 1436.5243 1459.9260 1462.1111 1465.8273 1473.6597 1487.2204 1493.0834 1540.9592 1562.9343 1570.1189 1607.2624 1615.4289 1636.6064 2991.1726 3010.9110 3067.6749 3089.8167 3100.5225 3118.6978 3124.4669 3125.2304 3134.5409 3140.3786 3141.7981 3154.6499 3158.7264 3160.5440 3168.5408 3.2791 4.8661 3.0817 3.7386 2.4376 3.2977 4.8258 5.1193 1.5279 2.5335 4.0468 5.7294 5.5510 4.2189 4.6553 5.5371 3.3771 3.1481 2.7960 6.1463 6.6442 3.5670 6.9763 3.5272 6.0840 6.6653 6.6676 5.0285 6.4532 6.6716 3.5246 1.3711 1.4141 4.8354 3.0559 2.3842 1.0957 3.5417 1.4017 1.6574 6.3708 5.9932 1.6057 1.7062 1.3853 5.5551 1.4235 1.3262 1.3497 2.3348 2.3418 2.0036 3.9047 2.0821 2.0486 1.6654 1.4589 1.1174 1.0778 1.7039 1.6883 1.7292 1.1357 3.6020 1.5986 2.0730 2.1193 2.4663 1.8718 4.5084 1.3077 5.8057 2.8032 5.9084 3.2012 3.0069 1.0405 2.4223 1.1503 1.0917 3.5626 6.8271 6.3937 7.6863 6.2133 6.4937 6.9486 1.0355 1.0580 1.1056 1.0987 1.1032 1.0858 1.0886 1.0853 1.0904 1.0900 1.0946 1.0950 1.0926 1.0995 1.0992 0.0043 0.0121 0.0098 0.0195 0.0132 0.0353 0.0712 0.0812 0.0490 0.0981 0.1839 0.2747 0.2806 0.2668 0.2977 0.4364 0.3380 0.4029 0.3756 0.8301 1.0963 0.5983 1.2210 0.6678 1.2181 1.5192 1.5738 1.2056 1.8787 2.0131 1.1085 0.4704 0.4921 1.7121 1.1070 0.8881 0.4155 1.4802 0.6167 0.7541 2.9441 2.8551 0.7827 0.8895 0.7453 3.0764 0.7931 0.7626 0.7843 1.4179 1.4376 1.2612 2.6604 1.5103 1.4990 1.2663 1.1117 0.9008 0.8730 1.4595 1.4777 1.5560 1.0352 3.3215 1.5522 2.0797 2.1639 2.5559 2.0722 5.0282 1.5091 6.7654 3.3448 7.1593 3.8921 3.7760 1.3105 3.0665 1.4718 1.4227 4.6793 9.5514 9.2021 11.1643 9.4568 9.9843 10.9656 5.4588 5.6512 6.1302 6.1798 6.2483 6.2225 6.2616 6.2456 6.3125 6.3333 6.3657 6.4207 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