Gaussian 09 GINC-KIMIK2065 CBGUSER 000148956 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.21339999999987 0 1 AuxInfo=1/0/N:13,21,20,19,17,18,16,14,12,15,11,10,4,9,6,5,3,7,2,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s3;s9s10;s5;s4;s6;s7;s9;s12;s15s17;s14;s16s19;s1;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25546.inp" -scrdir="/scratch/" chk=000148956.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000148956 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 16 12 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 1 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 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 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 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 R40 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 8 21 3 4 6 5 10 8 13 7 12 9 14 8 15 11 16 11 22 23 17 24 25 26 27 19 28 18 29 20 30 18 31 32 20 33 34 35 36 37 1.3714 1.4221 1.4256 1.4097 1.445 1.4451 1.4097 1.3931 1.5 1.4154 1.4202 1.4153 1.4203 1.3909 1.4061 1.3911 1.406 1.3932 1.0869 1.0885 1.3983 1.0868 1.0936 1.0956 1.0951 1.3983 1.0694 1.3904 1.0876 1.3904 1.0886 1.3852 1.0861 1.0855 1.3852 1.0864 1.0855 1.0937 1.094 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 8 3 3 4 2 2 5 2 2 8 3 3 7 2 2 9 5 5 8 1 1 4 6 6 11 3 3 11 9 9 10 5 5 17 4 4 4 25 25 26 6 6 19 7 7 18 9 9 20 12 12 18 15 15 17 14 14 20 16 16 19 1 1 1 35 35 36 1 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 4 6 6 5 10 10 8 13 13 7 12 12 9 14 14 8 15 15 4 7 7 11 16 16 11 22 22 10 23 23 17 24 24 25 26 27 26 27 27 19 28 28 18 29 29 20 30 30 18 31 31 17 32 32 20 33 33 19 34 34 35 36 37 36 37 37 116.7041 117.0811 120.6591 122.2597 120.6625 117.0903 122.2471 122.5419 126.0853 111.3728 119.277 124.6107 116.1124 119.2861 124.6074 116.1065 119.6054 121.0316 119.363 119.2086 119.9593 120.8321 119.5994 121.0364 119.3642 122.5321 121.412 116.0559 120.833 120.7966 118.3704 122.4721 121.2116 116.3163 117.0408 109.812 110.6533 100.59 103.3872 115.1227 122.4699 127.9378 109.5754 121.0176 121.8919 117.0846 121.023 120.5476 118.4294 119.9491 119.9161 120.1348 119.4173 120.2684 120.314 119.9551 120.112 119.9322 119.409 120.2451 120.3458 108.2008 110.6098 111.8876 108.2889 108.4176 109.3377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 8 8 8 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 5 5 2 2 13 13 2 2 2 8 8 8 3 3 12 12 3 3 7 7 2 2 14 14 2 2 9 9 5 5 15 15 5 5 8 8 6 6 16 16 6 6 11 11 3 3 22 22 5 5 24 24 6 6 28 28 7 7 29 29 9 9 30 30 12 12 31 31 14 14 33 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 8 8 21 21 21 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 10 10 10 10 8 8 8 8 13 13 13 13 13 13 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 8 8 8 8 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 4 7 35 36 37 5 10 5 10 8 13 8 13 9 14 9 14 7 12 7 12 11 22 11 22 1 7 1 7 25 26 27 25 26 27 8 15 8 15 17 24 17 24 11 16 11 16 19 28 19 28 1 4 1 4 18 29 18 29 10 23 10 23 20 30 20 30 9 23 9 23 18 31 18 31 20 33 20 33 17 32 17 32 19 34 19 34 15 32 15 32 16 34 16 34 90.0148 -90.0014 -166.9448 74.5933 -47.5707 -0.008 179.991 179.9906 -0.0104 0.0115 -179.9746 -179.987 0.0268 0.0022 -179.9762 -179.9993 0.0223 -0.0065 179.9947 179.9946 -0.0043 0.0075 -179.9921 -179.9935 0.0069 179.9836 -0.0001 -0.0284 179.9879 -175.7333 -61.9548 66.2196 4.2793 118.0577 -113.7679 0.018 -179.9978 -179.983 0.0011 179.9872 0.0144 -0.0117 -179.9844 0.0095 -179.9978 179.9897 -0.0176 179.9924 -1.6632 0.0134 178.3578 -179.9986 -0.015 0.017 -179.9995 0.0048 179.0906 179.989 -0.9252 -0.0127 179.9932 179.9944 0.0003 0.0189 -179.9683 -179.9884 0.0245 0.0041 179.9983 -179.9963 -0.002 0.0164 -179.9365 179.9904 0.0375 -0.01 179.6739 -178.6242 1.0597 -0.0004 179.7885 -179.1286 0.6603 -0.0146 -179.9239 179.9728 0.0635 -0.0099 -179.7987 179.9429 0.1542 0.0101 179.9193 -179.6743 0.2349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11299 LenP2D= 36946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.85D-05 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00414 0.00817 0.01529 0.01639 0.01762 0.01797 0.01814 0.01911 0.01939 0.01948 0.01971 0.02001 0.02021 0.02056 0.02080 0.02098 0.02104 0.02125 0.02157 0.02182 0.02192 0.02195 0.02207 0.02211 0.02248 0.02252 0.02363 0.02539 0.02854 0.06992 0.07501 0.10029 0.10685 0.13750 0.15643 0.15764 0.15966 0.15992 0.15993 0.15998 0.16000 0.16002 0.16019 0.16043 0.16061 0.16089 0.16106 0.16192 0.16558 0.21627 0.21999 0.22079 0.22440 0.22691 0.22755 0.24226 0.24448 0.24612 0.24713 0.24805 0.24944 0.26132 0.30775 0.32307 0.34134 0.34169 0.34306 0.34311 0.34394 0.34459 0.34958 0.34979 0.35089 0.35178 0.35206 0.35260 0.35271 0.35330 0.35383 0.36131 0.37159 0.37346 0.37634 0.39148 0.40056 0.40233 0.40374 0.41093 0.41905 0.42947 0.43444 0.43559 0.45018 0.45247 0.45386 0.46019 0.46115 0.46393 0.47018 0.47299 0.47936 0.48772 0.61110 0.98702 RFO step: Lambda=-4.57168163D-08. 1 2 3 0.00149140 0.00000133 0.00000000 0.00000099 0.00000031 0.00000031 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 R40 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 A66 A67 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 2.69078 2.78698 2.72560 2.76567 2.78376 2.75982 2.72459 2.64548 2.87818 2.71749 2.70773 2.73792 2.71249 2.72259 2.70297 2.71464 2.70295 2.60910 2.06447 2.07137 2.64530 2.06580 2.08398 2.08250 2.09302 2.64825 2.05650 2.64048 2.06624 2.63991 2.07230 2.69430 2.07041 2.07000 2.68994 2.07063 2.06977 2.08077 2.09240 2.09157 1.99874 2.07008 2.06178 2.15111 2.11011 2.08538 2.08730 2.07275 2.17167 2.03237 2.07992 2.15220 2.05087 2.08507 2.16854 2.02794 2.06591 2.10240 2.11404 2.09860 2.02545 2.15591 2.08716 2.10570 2.08943 2.12925 2.08270 2.07079 2.10258 2.07418 2.10564 2.11989 2.09988 2.06334 1.89350 1.94210 1.98445 1.89543 1.86647 1.87877 2.13246 2.09509 2.05460 2.10367 2.06363 2.11558 2.11476 2.06607 2.10208 2.10156 2.09009 2.09154 2.08791 2.10086 2.09440 2.10684 2.08464 2.09164 2.07478 2.10736 2.10064 1.84481 1.93130 1.94527 1.92011 1.91477 1.90690 1.40131 -1.82347 3.11040 1.03221 -1.09351 0.14579 -2.96555 -3.01760 0.15424 -0.16340 2.85239 3.00119 -0.26622 -0.18124 2.89630 2.93747 -0.26818 -0.03691 3.08299 3.07440 -0.08889 -0.02308 3.08584 -3.13482 -0.02590 3.12764 0.07572 0.10191 -2.95002 -2.63740 -0.55323 1.57167 0.38103 2.46519 -1.69309 -0.05379 3.13140 3.10824 0.01025 -3.12054 0.00811 -0.00031 3.12835 0.07873 -3.10851 -3.00387 0.09208 3.13357 -0.05808 -0.07017 3.02137 -3.02109 0.03429 0.07660 3.13198 -0.01213 3.10313 -3.10891 0.00635 0.05528 -3.12840 -3.04110 0.05840 -0.04703 3.11978 3.04886 -0.06752 -0.08490 3.09954 3.08915 -0.00960 -0.00798 3.13479 -3.13690 0.00587 0.00134 3.13079 -3.09130 0.03815 0.00375 3.13910 -3.11072 0.02463 -0.02496 -3.13608 3.09090 -0.02021 0.00626 -3.12911 -3.13651 0.01130 0.04810 -3.12385 -3.08131 0.02993 -0.00004 -0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00010 -0.00009 -0.00005 -0.00001 0.00001 -0.00002 0.00008 -0.00003 -0.00002 -0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00005 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00003 0.00002 0.00003 0.00007 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00018 0.00005 0.00003 -0.00009 -0.00008 -0.00007 0.00015 -0.00004 -0.00014 0.00013 -0.00001 -0.00001 0.00002 0.00000 -0.00011 0.00011 0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00005 -0.00007 -0.00006 0.00013 -0.00001 0.00006 -0.00004 0.00002 0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00011 0.00013 -0.00009 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0.00028 0.00036 0.00050 0.00026 0.00067 0.00043 -0.00015 -0.00050 -0.00032 -0.00067 0.00067 0.00042 0.00052 0.00028 0.00032 0.00037 0.00047 0.00052 -0.00001 -0.00029 0.00024 -0.00005 -0.00023 -0.00010 -0.00047 -0.00035 -0.00034 -0.00005 -0.00047 -0.00018 0.00008 0.00009 0.00000 0.00001 0.00000 -0.00009 0.00035 0.00026 0.00005 0.00009 -0.00001 0.00003 -0.00011 0.00001 -0.00023 -0.00012 -0.00024 -0.00029 -0.00025 -0.00030 0.00022 0.00011 0.00031 0.00019 2.69065 2.78695 2.72562 2.76560 2.78369 2.75977 2.72458 2.64552 2.87825 2.71758 2.70771 2.73794 2.71244 2.72261 2.70296 2.71467 2.70294 2.60915 2.06449 2.07137 2.64531 2.06581 2.08401 2.08248 2.09303 2.64829 2.05657 2.64051 2.06624 2.63995 2.07230 2.69430 2.07041 2.07000 2.68996 2.07063 2.06978 2.08077 2.09239 2.09155 1.99908 2.07015 2.06180 2.15101 2.11002 2.08531 2.08746 2.07269 2.17152 2.03253 2.07991 2.15219 2.05089 2.08508 2.16842 2.02803 2.06593 2.10234 2.11407 2.09874 2.02534 2.15585 2.08708 2.10563 2.08957 2.12925 2.08277 2.07072 2.10261 2.07421 2.10558 2.11991 2.09987 2.06334 1.89349 1.94206 1.98464 1.89551 1.86635 1.87866 2.13240 2.09505 2.05469 2.10370 2.06364 2.11554 2.11474 2.06609 2.10207 2.10154 2.09006 2.09158 2.08792 2.10081 2.09445 2.10681 2.08463 2.09167 2.07482 2.10731 2.10064 1.84475 1.93127 1.94536 1.92011 1.91472 1.90696 1.39935 -1.82568 3.11000 1.03186 -1.09396 0.14631 -2.96511 -3.01720 0.15457 -0.16416 2.85118 3.00053 -0.26731 -0.18191 2.89546 2.93669 -0.26913 -0.03669 3.08315 3.07469 -0.08866 -0.02291 3.08614 -3.13472 -0.02567 3.12767 0.07602 0.10236 -2.94929 -2.63564 -0.55140 1.57347 0.38234 2.46658 -1.69174 -0.05446 3.13087 3.10763 0.00978 -3.12021 0.00853 -0.00003 3.12871 0.07923 -3.10825 -3.00320 0.09251 3.13342 -0.05858 -0.07049 3.02069 -3.02042 0.03471 0.07713 3.13225 -0.01181 3.10350 -3.10844 0.00687 0.05527 -3.12869 -3.04086 0.05836 -0.04725 3.11967 3.04839 -0.06787 -0.08524 3.09949 3.08868 -0.00978 -0.00790 3.13487 -3.13690 0.00587 0.00133 3.13070 -3.09096 0.03841 0.00379 3.13918 -3.11072 0.02466 -0.02507 -3.13607 3.09067 -0.02033 0.00601 -3.12940 -3.13677 0.01101 0.04832 -3.12374 -3.08100 0.03012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.006628 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495225e-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 R37 R38 R39 R40 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 8 21 3 4 6 5 10 8 13 7 12 9 14 8 15 11 16 11 22 23 17 24 25 26 27 19 28 18 29 20 30 18 31 32 20 33 34 35 36 37 1.4239 1.4748 1.4423 1.4635 1.4731 1.4604 1.4418 1.3999 1.5231 1.438 1.4329 1.4488 1.4354 1.4407 1.4303 1.4365 1.4303 1.3807 1.0925 1.0961 1.3998 1.0932 1.1028 1.102 1.1076 1.4014 1.0883 1.3973 1.0934 1.397 1.0966 1.4258 1.0956 1.0954 1.4235 1.0957 1.0953 1.1011 1.1072 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 3 3 4 2 2 5 2 2 8 3 3 7 2 2 9 5 5 8 1 1 4 6 6 11 3 3 11 9 9 10 5 5 17 4 4 4 25 25 26 6 6 19 7 7 18 9 9 20 12 12 18 15 15 17 14 14 20 16 16 19 1 1 1 35 35 36 1 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 4 6 6 5 10 10 8 13 13 7 12 12 9 14 14 8 15 15 4 7 7 11 16 16 11 22 22 10 23 23 17 24 24 25 26 27 26 27 27 19 28 28 18 29 29 20 30 30 18 31 31 17 32 32 20 33 33 19 34 34 35 36 37 36 37 37 114.5192 118.6066 118.1313 123.2495 120.9004 119.4835 119.5936 118.7597 124.4276 116.4465 119.1708 123.312 117.5061 119.4655 124.248 116.1922 118.3679 120.4585 121.1253 120.2411 116.0495 123.5247 119.5857 120.6476 119.7153 121.997 119.3299 118.6474 120.4692 118.8417 120.6446 121.4609 120.3143 118.2208 108.4896 111.2741 113.7004 108.6 106.941 107.6458 122.181 120.0396 117.72 120.5313 118.2372 121.2139 121.1669 118.3768 120.4404 120.4105 119.7534 119.8361 119.6284 120.3701 120.0005 120.713 119.4411 119.8423 118.8764 120.7428 120.3576 105.7 110.6554 111.4559 110.014 109.7081 109.2573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 8 8 8 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 5 5 2 2 13 13 2 2 2 8 8 8 3 3 12 12 3 3 7 7 2 2 14 14 2 2 9 9 5 5 15 15 5 5 8 8 6 6 16 16 6 6 11 11 3 3 22 22 5 5 24 24 6 6 28 28 7 7 29 29 9 9 30 30 12 12 31 31 14 14 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 8 8 21 21 21 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 10 10 10 10 8 8 8 8 13 13 13 13 13 13 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 8 8 8 8 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 4 7 35 36 37 5 10 5 10 8 13 8 13 9 14 9 14 7 12 7 12 11 22 11 22 1 7 1 7 25 26 27 25 26 27 8 15 8 15 17 24 17 24 11 16 11 16 19 28 19 28 1 4 1 4 18 29 18 29 10 23 10 23 20 30 20 30 9 23 9 23 18 31 18 31 20 33 20 33 17 32 17 32 19 34 19 34 15 32 15 32 16 34 16 80.2891 -104.4774 178.2125 59.1411 -62.6534 8.3533 -169.9136 -172.8958 8.8373 -9.3619 163.4296 171.9553 -15.2532 -10.3844 165.9457 168.3044 -15.3656 -2.115 176.6422 176.15 -5.0929 -1.3224 176.8057 -179.6122 -1.4841 179.2006 4.3384 5.8388 -169.0235 -151.1117 -31.6978 90.0501 21.8312 141.2451 -97.007 -3.0819 179.4163 178.0892 0.5873 -178.794 0.4649 -0.0175 179.2413 4.5107 -178.1045 -172.1089 5.2759 179.5405 -3.3277 -4.0202 173.1116 -173.0956 1.9645 4.3889 179.449 -0.695 177.7962 -178.1272 0.364 3.1671 -179.2442 -174.2423 3.3463 -2.6945 178.75 174.6869 -3.8686 -4.8646 177.5906 176.9951 -0.5498 -0.4573 179.61 -179.7312 0.3361 0.0766 179.381 -177.1186 2.1858 0.2148 179.8569 -178.231 1.4112 -1.4301 -179.684 177.0958 -1.1581 0.3585 -179.285 -179.7089 0.6476 2.7557 -178.9835 -176.5459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 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7.136197 8.741715 2.167939 9.724422 2.189630 1.095394 10.076466 10.534325 5.483544 6.035464 8.386290 4.326162 6.950075 7.908074 7.707430 8.623812 2.517864 10.271464 2.518581 0.000000 7.271376 4.730992 5.946102 5.144521 7.220578 3.466835 7.458517 6.512135 3.919920 6.170787 5.350760 8.463289 4.640658 2.161958 8.835098 3.421706 9.668117 9.839430 1.095729 2.186122 7.394346 7.232894 5.948449 8.605648 5.624537 4.074430 4.295204 2.446469 9.188811 4.339053 10.602016 10.876522 0.000000 8.801602 5.460366 6.243842 6.405809 7.688790 3.988045 8.352786 7.751868 3.458714 5.871731 4.647715 8.668495 6.345837 3.445684 9.779169 2.171519 10.020932 10.528627 2.191290 1.095275 9.169848 6.768889 4.778830 8.493553 7.373343 5.674719 6.302330 4.320203 10.364347 2.512536 10.796487 11.617970 2.522419 0.000000 2.065506 5.514090 6.115663 4.135041 5.583962 6.594146 4.223584 3.336772 7.950062 7.554741 8.343312 6.619236 4.004111 6.649702 4.195746 9.079507 6.589980 5.500091 7.952166 9.094121 1.101094 8.166702 9.429491 7.643174 3.383043 5.037347 3.955796 5.837384 3.414457 10.071115 7.591705 5.862131 8.208991 10.091790 0.000000 2.133801 4.720692 5.099714 3.622672 4.492859 5.866274 3.265771 2.721806 7.107529 6.484665 7.353253 5.433037 4.057788 6.115556 3.299672 8.298077 5.440011 4.499552 7.444693 8.458992 1.107248 7.022905 8.407284 6.413161 3.877479 5.154576 3.966256 5.449897 2.823741 9.226764 6.419044 4.972270 7.833143 9.485722 1.809126 0.000000 2.143422 4.309840 5.170069 3.019649 5.022899 5.162871 3.932459 2.759912 6.559786 6.549647 7.136559 6.254995 2.786546 5.044395 4.457587 7.578544 6.578617 5.798691 6.299980 7.484169 1.106813 7.312647 8.227035 7.149826 2.619585 3.859011 2.422725 4.183203 4.073062 8.603972 7.637670 6.426347 6.520152 8.452478 1.805383 1.805384 0.000000 0.5561692 0.2338109 0.1679046 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11255 LenP2D= 36642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.42D-05 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.508517453514 -845.622760970464 -0.114243516950 -845.771831085698 -0.149070115234 -845.777368745685 -0.005537659987 -845.795250844869 -0.017882099184 -845.796038902319 -0.000788057450 -845.796070135939 -0.000031233620 -845.796086757615 -0.000016621676 -845.796087066702 -0.000000309087 -845.795920091484 0.000166975219 -845.795929660773 -0.000009569289 -845.795928113990 0.000001546784 -845.795929903188 -0.000001789198 -845.795929915146 -0.000000011959 -845.795929915945 -0.000000000799 -845.795929916014 -0.000000000068 -845.795929916018 -0.000000000005 -845.795929916011 0.000000000007 -845.795929916 18 8.429379366421e+02 -5.073060822838e+03 1.831210906245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57826376e-02 2.36995235e-01 6.05058706e-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 35 36 37 8 6 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 1 0.015689132 0.012598845 -0.026867772 0.000161431 -0.002854544 -0.000401051 -0.000387566 0.002215814 -0.000249554 0.023157537 0.041395979 -0.004126108 0.000229127 -0.011785151 0.000717305 0.003341184 0.017519050 -0.001536685 0.018724201 -0.005424143 -0.001417597 -0.031470370 -0.005878797 0.005731764 -0.014828628 0.002085129 -0.000131983 -0.016661966 -0.022051486 0.002120580 0.032865168 -0.026923589 0.001205183 -0.000557674 -0.012121000 0.000802809 -0.008187049 0.015485565 -0.004961697 -0.022513928 0.009764676 0.001618825 0.023587052 -0.002187291 -0.000056421 -0.018702777 0.000794880 0.000318395 -0.014673689 -0.021394687 0.002021515 0.012401453 0.019943818 -0.001502986 0.010066070 0.009673205 -0.000907081 -0.016392525 -0.020447933 0.001437861 0.007394178 0.010440440 0.015121221 0.006194305 -0.002941929 0.000059416 -0.004536068 -0.003003437 0.000278178 -0.005870845 -0.003675036 0.000255671 0.014494840 -0.007026812 0.000866043 -0.013200480 0.000894298 0.001848379 -0.013090609 0.001686747 0.000035042 0.014645808 0.002988186 -0.000847040 -0.004106549 0.006647178 -0.001570642 0.000967092 -0.006352837 0.000505773 0.002139047 -0.006159636 0.000374792 0.006765439 0.000912114 -0.000288288 -0.001614688 0.006061752 -0.000414557 -0.007255432 -0.001253084 0.000204058 0.001408086 0.004981320 -0.003508489 0.006242860 -0.004247901 0.007080401 -0.006423168 -0.000359704 0.006184739 0.041395979 0.011264850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.827814467576 -845.827860570129 -0.000046102554 -845.827859022405 0.000001547724 -845.827860946912 -0.000001924507 -845.827860979136 -0.000000032224 -845.827860990426 -0.000000011289 -845.827860991287 -0.000000000862 -845.827860991287 0.000000000000 -845.827860991343 -0.000000000056 -845.827860991 9 8.414418331488e+02 -5.020966253222e+03 1.806071052672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 V V -18.777456 -9.954092 -9.945986 -9.924229 -9.920689 -9.919852 -9.919034 -9.918759 -9.915508 -9.915082 -9.906447 -9.906361 -9.905733 -9.905629 -9.905291 -9.905275 -9.904348 -9.903918 -9.903472 -9.902177 -9.890587 -0.952500 -0.804921 -0.783531 -0.752390 -0.736460 -0.699180 -0.698138 -0.678778 -0.659581 -0.651810 -0.638149 -0.608213 -0.573705 -0.559387 -0.548117 -0.537905 -0.528970 -0.486175 -0.474428 -0.459850 -0.446383 -0.443203 -0.423821 -0.413673 -0.407861 -0.401315 -0.397907 -0.387549 -0.382417 -0.375796 -0.371028 -0.366583 -0.356270 -0.353963 -0.350179 -0.341122 -0.333056 -0.329712 -0.315579 -0.308292 -0.299794 -0.295531 -0.289175 -0.279296 -0.265905 -0.244795 -0.243774 -0.224346 -0.213338 -0.202692 -0.179963 -0.077375 -0.062957 -0.050006 -0.016006 -0.010988 0.026379 0.047861 0.055805 0.082265 0.093701 0.097713 0.108149 0.113140 0.116077 0.126585 0.127946 0.131972 0.134219 0.140946 0.142099 0.150635 0.155876 0.164906 0.170633 0.172842 0.178688 0.191378 0.195331 0.199353 0.205997 0.216564 0.222476 0.226786 0.231824 0.234674 0.239526 0.245272 0.260880 0.264175 0.266989 0.275921 0.283042 0.286547 0.288191 0.293275 0.299020 0.304982 0.309112 0.316609 0.321145 0.327608 0.337376 0.340233 0.343258 0.350529 0.354218 0.357996 0.361576 0.365131 0.368770 0.371798 0.376546 0.382336 0.391339 0.394076 0.395424 0.401692 0.404851 0.408253 0.412280 0.421345 0.422428 0.425870 0.433141 0.441854 0.451263 0.462694 0.473131 0.480028 0.483281 0.485676 0.494569 0.521094 0.533615 0.536416 0.548143 0.550750 0.561672 0.577807 0.586431 0.601466 0.604428 0.616354 0.621666 0.633051 0.640784 0.652545 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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 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|37 H 1S|2S 1.13232 0.85944 0.93884 0.91684 1.26952 1.06272 1.09666 0.41662 0.24577 0.34576 1.17435 0.81372 0.74373 0.53511 0.90355 0.90704 0.78151 -0.11783 -0.18988 0.21916 1.17433 0.81374 0.74794 0.48853 0.91151 0.91533 0.77891 -0.09424 -0.19208 0.22003 1.17436 0.81379 0.74481 0.44838 0.90895 0.89285 0.78146 -0.00024 -0.13198 0.20875 1.17433 0.81372 0.74915 0.48802 0.91338 0.91773 0.77714 -0.08013 -0.15674 0.21557 1.17435 0.81374 0.74721 0.50270 0.90475 0.91328 0.77993 -0.10171 -0.07432 0.20549 1.17432 0.81374 0.75180 0.46923 0.92604 0.91147 0.78276 -0.09433 -0.24116 0.22301 1.17441 0.81370 0.75968 0.40282 0.90392 0.80503 0.82585 0.25135 0.03646 0.22102 1.17435 0.81380 0.75461 0.45112 0.92407 0.91529 0.76915 -0.14074 -0.29314 0.20281 1.17434 0.81395 0.74805 0.56194 0.93745 0.92681 0.76198 0.11967 0.13506 0.24619 1.17436 0.81394 0.74848 0.57858 0.93670 0.92217 0.76238 0.22022 0.12368 0.25149 1.17436 0.81398 0.75047 0.54731 0.92796 0.92884 0.76235 0.05885 0.15040 0.24945 1.17417 0.81426 0.71924 0.76410 0.94539 0.87746 0.91276 0.29272 0.17978 0.22199 1.17436 0.81394 0.75303 0.54598 0.92625 0.92927 0.76361 0.02906 0.16904 0.23842 1.17437 0.81398 0.75184 0.55768 0.91313 0.95236 0.75123 0.08607 0.16897 0.24169 1.17437 0.81398 0.75144 0.56741 0.91474 0.93727 0.76339 0.08651 0.19238 0.24973 1.17441 0.81409 0.75311 0.53813 0.92242 0.92919 0.75441 0.03452 0.09690 0.24741 1.17440 0.81412 0.75334 0.54064 0.94001 0.91429 0.75344 0.15448 -0.04313 0.24798 1.17440 0.81411 0.75255 0.53604 0.92444 0.92012 0.76427 0.04158 0.09786 0.24619 1.17440 0.81413 0.75311 0.54341 0.94037 0.91007 0.75842 0.14626 -0.02021 0.23679 1.17438 0.81430 0.74697 0.68809 0.96647 0.87186 0.78618 0.20084 0.15890 0.11303 0.52016 0.25282 0.51611 0.24648 0.52002 0.25607 0.50792 0.20797 0.50943 0.23043 0.51079 0.27589 0.52150 0.22776 0.51356 0.21219 0.51666 0.24119 0.51632 0.25706 0.51627 0.25295 0.51652 0.25703 0.51616 0.25391 0.51377 0.25176 0.51244 0.26180 0.51429 0.26044 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C 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 H -0.284486 0.229533 0.236009 0.158875 0.187837 0.134572 0.283108 -0.194226 0.428685 -0.425424 -0.532007 -0.363958 -0.901868 -0.342976 -0.411313 -0.451229 -0.264581 -0.249557 -0.271564 -0.256749 -0.521019 0.227015 0.237404 0.223915 0.284107 0.260136 0.213324 0.250732 0.274253 0.242151 0.226628 0.230784 0.226451 0.229931 0.234471 0.225765 0.225272 0.00000 -1.06108422e-01 2.41358543e-01 5.90870061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2697 0.6135 1.5018 1.6446 -108.4226 -103.2969 -129.4101 0.1462 3.8307 5.8105 5.2873 10.4130 -15.7002 0.1462 3.8307 5.8105 -18.0831 -17.5512 -12.2615 3.3428 -13.5758 14.5628 0.5057 4.6648 12.6399 5.6720 -5203.2382 -2265.2255 -237.1850 -32.0538 -2.4357 22.8153 22.5806 -2.3600 -36.5174 -1233.5073 -1120.4285 -480.5414 37.8085 35.0063 8.2164 0 -845.827861 9.539E-9 1.151E-5 3.9309444,7.7417879,-11.6727323,0.1086844,2.84804,4.3199383 C01 [X(C20H16O1)] -0.1061084 0.2413585 0.5908701 @ -0.000010804 -0.000044305 0.000039306 0.000001068 0.000016500 0.000001991 0.000010056 -0.000023801 -0.000000311 -0.000019206 -0.000021581 0.000001800 -0.000013182 -0.000018001 0.000000749 0.000005277 0.000018867 0.000011518 0.000013236 0.000016662 -0.000003894 0.000025156 0.000049000 -0.000031693 -0.000018166 -0.000019145 -0.000001985 0.000013212 0.000009911 -0.000003587 0.000000065 0.000003142 -0.000002796 -0.000005875 0.000005851 -0.000001021 0.000008675 0.000010717 -0.000008663 0.000006259 -0.000000456 -0.000008022 -0.000004017 -0.000002944 0.000000921 0.000005433 0.000000823 -0.000003325 0.000003965 -0.000004464 0.000002996 0.000005531 -0.000004608 -0.000007421 -0.000013281 -0.000005333 0.000000671 -0.000001897 0.000007549 0.000006044 -0.000003226 0.000002481 -0.000021069 -0.000004468 -0.000005934 0.000007975 0.000002531 -0.000003251 0.000004766 -0.000000342 -0.000003020 -0.000005807 -0.000004144 0.000004427 0.000003775 -0.000002066 -0.000000187 0.000002098 0.000005362 0.000015482 -0.000009428 -0.000009637 -0.000006490 0.000020237 0.000002734 -0.000000621 0.000004699 -0.000002417 0.000000126 0.000001011 -0.000003339 -0.000003139 -0.000006540 0.000000576 0.000003761 0.000003456 0.000003631 0.000002440 0.000003093 -0.000000910 -0.000002627 -0.000000373 0.000000922 -0.000000159 -0.000000054 0.000000200 -0.000000900 0.000000202 0.000003089 0.000003225 -0.000001316 256.21339999999987 AuxInfo=1/0/N:13,21,20,19,17,18,16,14,12,15,11,10,4,9,6,5,3,7,2,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s3;s9s10;s5;s4;s6;s7;s9;s12;s15s17;s14;s16s19;s1;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000148956 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:13,21,20,19,17,18,16,14,12,15,11,10,4,9,6,5,3,7,2,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s3;s9s10;s5;s4;s6;s7;s9;s12;s15s17;s14;s16s19;s1;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26482.inp" -scrdir="/scratch/" chk=000148956-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148956 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 16 12 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 1 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 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 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 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| 0.000074 0.000021 0.007549 0.002196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.299637e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.6255484562 242 568 242 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:13,21,20,19,17,18,16,14,12,15,11,10,4,9,6,5,3,7,2,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s3;s9s10;s5;s4;s6;s7;s9;s12;s15s17;s14;s16s19;s1;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778193 0.000000 4.255196 1.442325 0.000000 2.448497 1.463531 2.498716 0.000000 3.743004 2.525206 1.460434 2.899129 0.000000 5.028517 1.473101 2.500777 2.583811 3.850061 0.000000 2.430017 2.902476 2.499619 2.502676 1.438032 4.370577 0.000000 1.423897 2.464398 2.835242 1.399927 2.472331 3.832685 1.440733 0.000000 6.285010 2.523669 2.875012 3.878462 4.334288 1.448846 5.216835 4.986403 0.000000 5.690451 2.491190 1.441789 3.813028 2.508254 2.853623 3.813925 4.273770 2.445674 0.000000 6.534278 2.884626 2.468729 4.337256 3.786340 2.493580 4.966747 5.137719 1.436526 1.380679 0.000000 4.880269 3.853944 2.546469 4.330732 1.432871 5.041927 2.454449 3.767667 5.232377 2.961921 4.341957 0.000000 2.801669 2.642368 3.914396 1.523066 4.401529 3.149749 3.844163 2.485701 4.557110 5.097988 5.350021 5.827843 0.000000 5.406861 2.571054 3.836775 3.100352 5.071144 1.435388 5.324823 4.471204 2.448538 4.275677 3.768337 6.346621 3.003607 0.000000 2.807571 4.332415 3.815228 3.800113 2.489812 5.799270 1.430349 2.500413 6.613691 4.997278 6.248547 2.825141 4.972664 6.721499 0.000000 7.520730 3.839140 4.303948 5.075230 5.762048 2.501560 6.622620 6.289058 1.430339 3.741473 2.479210 6.618494 5.473792 2.814500 8.028570 0.000000 5.066021 4.994931 3.824090 5.167060 2.471101 6.293570 2.828782 4.269013 6.599809 4.361463 5.741699 1.399830 6.603855 7.528157 2.440279 7.998066 0.000000 4.202971 5.194258 4.329150 4.957227 2.869404 6.619477 2.455384 3.776175 7.202718 5.219376 6.573439 2.452114 6.245736 7.695619 1.397283 8.629360 1.425762 0.000000 6.789017 3.852652 4.973872 4.495044 6.308463 2.483331 6.683828 5.870594 2.824906 5.104161 4.257328 7.500990 4.267464 1.401396 8.091932 2.428663 8.749463 9.016109 0.000000 7.746836 4.365239 5.177106 5.334416 6.614671 2.892904 7.257946 6.668904 2.462855 4.902092 3.763743 7.632939 5.369182 2.455158 8.684691 1.396982 8.971536 9.446409 1.423456 0.000000 1.474806 4.512599 5.114678 3.198241 4.664406 5.604530 3.386129 2.438340 6.938698 6.543800 7.317678 5.768731 3.295291 5.732738 3.613869 8.086315 5.890568 4.954677 7.062694 8.153879 0.000000 6.286883 3.477110 2.194390 4.682225 2.716914 3.945888 4.145610 4.901715 3.428550 1.092471 2.132142 2.598038 6.044752 5.365460 5.105201 4.606762 3.938461 5.029361 6.159064 5.854723 7.181495 0.000000 7.604132 3.979883 3.463626 5.429428 4.663993 3.480562 5.934895 6.202317 2.187290 2.156510 1.096120 4.979121 6.412475 4.631814 7.151635 2.689883 6.359978 7.334949 4.872512 4.082472 8.402241 2.463199 0.000000 5.869525 4.232323 2.800434 4.999675 2.197586 5.187953 3.455523 4.662966 5.071448 2.644180 3.952190 1.093175 6.496728 6.568552 3.917798 6.370167 2.145179 3.430750 7.586218 7.515061 6.750637 1.921804 4.379232 0.000000 2.320014 3.471777 4.559447 2.145044 4.763472 4.171813 3.937772 2.542141 5.539696 5.827864 6.219744 6.134815 1.102793 4.088580 4.829649 6.496918 6.722668 6.166458 5.313712 6.413234 2.924510 6.689222 7.281745 6.915453 0.000000 3.772169 2.822533 4.151361 2.179939 4.885902 2.915142 4.566150 3.334251 4.202962 5.118663 5.134187 6.290742 1.102011 2.621020 5.775587 4.945088 7.193182 6.976034 3.705698 4.753907 4.383485 6.114759 6.127885 6.834877 1.790485 0.000000 3.263138 3.209959 4.540429 2.214177 5.058342 3.481567 4.470793 3.102715 4.923246 5.694138 5.854405 6.481055 1.107577 2.964949 5.547927 5.696445 7.241354 6.844195 4.123738 5.387658 3.255774 6.675031 6.909055 7.144527 1.776146 1.783574 0.000000 4.838365 2.823363 4.221984 2.817954 5.244588 2.192842 5.204326 4.135204 3.445603 4.947851 4.664562 6.607766 2.343277 1.088250 6.523383 3.900254 7.661446 7.630058 2.137048 3.423713 4.984008 6.026560 5.601738 6.989483 3.400028 2.161641 2.010492 0.000000 2.420091 4.935952 4.671229 4.104270 3.466290 6.389683 2.172860 2.705914 7.354125 5.947537 7.136067 3.917963 5.014148 7.144841 1.093407 8.740761 3.442324 2.175190 8.541869 9.271944 3.072675 6.141056 8.087104 5.010790 4.664973 5.904186 5.518405 6.790624 0.000000 8.445994 4.699142 4.910789 6.019373 6.337345 3.482226 7.344955 7.161908 2.177011 4.054725 2.679589 7.010890 6.510462 3.910733 8.715149 1.096614 8.409750 9.182695 3.430895 2.169428 9.063763 4.726286 2.422487 6.599062 7.510991 5.969387 6.776712 4.996081 9.501018 0.000000 6.133706 5.970119 4.707577 6.237834 3.459367 7.199934 3.924379 5.364606 7.360253 5.004810 6.361637 2.163820 7.686351 8.480783 3.430944 8.720073 1.095613 2.188036 9.652862 9.774322 6.927238 4.376799 6.838280 2.460515 7.810492 8.247112 8.324354 8.673111 4.349177 9.027883 0.000000 4.845403 6.262384 5.424539 5.928128 3.964739 7.698049 3.451093 4.665232 8.298029 6.289339 7.651690 3.441079 7.136197 8.741715 2.167939 9.724421 2.189631 1.095394 10.076466 10.534325 5.483544 6.035463 8.386290 4.326162 6.950075 7.908073 7.707430 8.623812 2.517864 10.271464 2.518581 0.000000 7.271376 4.730991 5.946102 5.144520 7.220578 3.466835 7.458516 6.512135 3.919920 6.170787 5.350760 8.463289 4.640657 2.161958 8.835097 3.421706 9.668116 9.839430 1.095728 2.186122 7.394346 7.232893 5.948449 8.605647 5.624536 4.074430 4.295204 2.446469 9.188811 4.339052 10.602015 10.876521 0.000000 8.801602 5.460367 6.243843 6.405809 7.688791 3.988046 8.352786 7.751869 3.458714 5.871732 4.647715 8.668496 6.345837 3.445685 9.779169 2.171520 10.020932 10.528628 2.191291 1.095276 9.169848 6.768890 4.778830 8.493553 7.373343 5.674720 6.302330 4.320204 10.364348 2.512536 10.796488 11.617970 2.522419 0.000000 2.065506 5.514090 6.115663 4.135041 5.583962 6.594146 4.223584 3.336771 7.950061 7.554741 8.343311 6.619236 4.004111 6.649702 4.195745 9.079506 6.589979 5.500091 7.952165 9.094120 1.101093 8.166701 9.429490 7.643173 3.383043 5.037346 3.955796 5.837383 3.414457 10.071114 7.591705 5.862131 8.208990 10.091790 0.000000 2.133801 4.720692 5.099714 3.622672 4.492859 5.866273 3.265772 2.721806 7.107529 6.484664 7.353253 5.433037 4.057788 6.115556 3.299672 8.298076 5.440010 4.499552 7.444692 8.458991 1.107249 7.022905 8.407284 6.413161 3.877479 5.154575 3.966256 5.449896 2.823742 9.226764 6.419044 4.972270 7.833142 9.485722 1.809126 0.000000 2.143421 4.309840 5.170069 3.019649 5.022900 5.162871 3.932460 2.759912 6.559786 6.549647 7.136559 6.254995 2.786546 5.044395 4.457587 7.578544 6.578617 5.798691 6.299980 7.484169 1.106813 7.312646 8.227035 7.149826 2.619584 3.859010 2.422725 4.183203 4.073063 8.603972 7.637670 6.426347 6.520152 8.452478 1.805382 1.805384 0.000000 C20H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:13,21,20,19,17,18,16,14,12,15,11,10,4,9,6,5,3,7,2,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4s7;s6;s3;s9s10;s5;s4;s6;s7;s9;s12;s15s17;s14;s16s19;s1;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5561693 0.2338109 0.1679046 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= 12561 NPrTT= 64750 LenC2= 11255 LenP2D= 36642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.42D-05 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.568283604282 -845.665907372307 -0.097623768025 -845.793301930228 -0.127394557921 -845.589743508303 0.203558421926 -845.806320649634 -0.216577141331 -845.827500488767 -0.021179839133 -845.827738435293 -0.000237946525 -845.827764774459 -0.000026339167 -845.827766118842 -0.000001344383 -845.827861385292 -0.000095266450 -845.827869231667 -0.000007846375 -845.827867200886 0.000002030781 -845.827869581801 -0.000002380915 -845.827869600372 -0.000000018571 -845.827869601821 -0.000000001449 -845.827869601867 -0.000000000046 -845.827869601910 -0.000000000043 -845.827869601864 0.000000000045 -845.827869602 18 8.414418192990e+02 -5.020966340126e+03 1.806071102769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.29D+03 1.86D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.87D+02 2.22D+00. 111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.22D+00 8.03D-02. 111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.30D-04 1.28D-03. 80 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 5.76D-08 2.35D-05. 11 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 7.72D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.96D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 537 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.516 -18.917 250.733 1.167 1.748 95.110 797.674 -44.019 547.585 -1.246 2.640 154.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4850.500S 2017-07-22T15:13:39.000+02:00 -18.77745 -9.95409 -9.94598 -9.92423 -9.92069 -9.91985 -9.91904 -9.91876 -9.91551 -9.91508 -9.90645 -9.90636 -9.90573 -9.90563 -9.90529 -9.90527 -9.90435 -9.90392 -9.90347 -9.90218 -9.89059 -0.95250 -0.80492 -0.78353 -0.75239 -0.73646 -0.69918 -0.69814 -0.67878 -0.65958 -0.65181 -0.63815 -0.60821 -0.57371 -0.55939 -0.54812 -0.53790 -0.52897 -0.48617 -0.47443 -0.45985 -0.44638 -0.44320 -0.42382 -0.41367 -0.40786 -0.40132 -0.39791 -0.38755 -0.38242 -0.37580 -0.37103 -0.36658 -0.35627 -0.35396 -0.35018 -0.34112 -0.33306 -0.32971 -0.31558 -0.30829 -0.29979 -0.29553 -0.28917 -0.27930 -0.26590 -0.24480 -0.24377 -0.22434 -0.21334 -0.20269 -0.17996 -0.07738 -0.06296 -0.05001 -0.01601 -0.01099 0.02638 0.04786 0.05580 0.08226 0.09370 0.09771 0.10815 0.11314 0.11607 0.12658 0.12794 0.13197 0.13422 0.14094 0.14210 0.15063 0.15588 0.16490 0.17063 0.17284 0.17869 0.19138 0.19533 0.19935 0.20599 0.21656 0.22247 0.22678 0.23182 0.23467 0.23952 0.24527 0.26088 0.26417 0.26699 0.27592 0.28305 0.28654 0.28819 0.29327 0.29902 0.30498 0.30911 0.31662 0.32115 0.32760 0.33738 0.34023 0.34325 0.35052 0.35421 0.35800 0.36158 0.36513 0.36877 0.37180 0.37654 0.38234 0.39134 0.39406 0.39542 0.40170 0.40485 0.40825 0.41229 0.42134 0.42243 0.42588 0.43314 0.44185 0.45127 0.46269 0.47313 0.48003 0.48328 0.48568 0.49457 0.52110 0.53361 0.53641 0.54815 0.55075 0.56167 0.57781 0.58643 0.60147 0.60443 0.61636 0.62166 0.63305 0.64078 0.65255 0.66691 0.67117 0.68833 0.70126 0.72053 0.73341 0.76301 0.78821 0.80639 0.82927 0.84701 0.86804 0.88614 0.89284 0.91524 0.91868 0.94579 0.95011 0.96064 0.97104 0.98436 0.98753 0.98949 1.00022 1.00802 1.02073 1.03544 1.04898 1.09878 1.09979 1.12697 1.12898 1.14388 1.14932 1.15772 1.17856 1.18462 1.19806 1.22092 1.23068 1.24527 1.25659 1.25933 1.28189 1.30940 1.32868 1.37052 1.40702 1.44487 1.49543 1.51440 1.73936 22.25446 22.44132 22.48834 22.51902 22.52705 22.57333 22.57673 22.60992 22.62069 22.63653 22.65676 22.68443 22.69218 22.71431 22.75286 22.77194 22.77612 22.79121 22.80440 22.83112 41.56091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C 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 H -0.284485 0.229407 0.235888 0.158883 0.187874 0.134499 0.283140 -0.194090 0.428770 -0.425399 -0.532007 -0.364003 -0.901910 -0.342915 -0.411332 -0.451235 -0.264585 -0.249537 -0.271575 -0.256738 -0.521077 0.227012 0.237410 0.223920 0.284120 0.260149 0.213333 0.250731 0.274261 0.242151 0.226631 0.230779 0.226452 0.229925 0.234486 0.225776 0.225290 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 C C C C C C C C C C C C C C C C C C C C -0.284485 0.229407 0.235888 0.158883 0.187874 0.134499 0.283140 -0.194090 0.428770 -0.198387 -0.294597 -0.140083 -0.144308 -0.092184 -0.137071 -0.209084 -0.037954 -0.018759 -0.045123 -0.026813 0.164476 0.00000 -9.81321081e-02 2.61255188e-01 5.83677238e-01 3.86515959e+02 -1.89174021e+01 2.50733081e+02 1.16685578e+00 1.74781834e+00 9.51100800e+01 -7.3115 -4.0603 -0.0004 0.0007 0.0010 3.7923 46.4830 56.8401 75.2981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.4669 56.8282 75.2839 108.8036 123.6633 152.1974 156.6905 193.3745 211.5698 241.1833 268.3891 302.6761 318.8713 348.4470 362.1572 365.1568 396.1322 420.4062 435.0270 453.9699 465.1670 494.6207 530.1018 543.8620 562.4466 585.3399 605.1343 624.3265 654.3747 670.7769 698.6959 719.2713 748.1639 754.7144 775.2653 785.5679 810.4572 840.1619 846.5313 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