Gaussian 09 GINC-KIMIK2121 CBGUSER 000031999 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:21,14,13,12,11,9,8,7,16,17,19,20,6,15,18,4,5,10,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s2s3s5;s6;s7s9;s8;s11s13;s2;s15;s15;s1;s16s18;s17s18;s1;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30680.inp" -scrdir="/scratch/" chk=000031999.chk nprocshared=8 mem=21GB #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 000031999 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 18 21 10 15 10 31 32 5 6 8 7 10 9 11 12 22 13 23 12 24 14 25 26 14 27 28 16 17 19 29 20 30 19 20 33 34 35 36 37 1.361 1.4268 1.3236 1.4047 1.3996 1.0137 1.0149 1.4044 1.4153 1.4043 1.3951 1.4605 1.4044 1.4045 1.3918 1.0873 1.3952 1.0874 1.3952 1.0881 1.3952 1.088 1.0861 1.3917 1.0861 1.0862 1.3918 1.3916 1.3949 1.0868 1.3948 1.0867 1.3949 1.3948 1.0846 1.0866 1.095 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 10 10 31 5 5 6 4 4 7 4 4 9 5 5 12 4 4 13 6 6 12 2 2 3 6 6 14 7 7 9 8 8 14 11 11 13 2 2 16 15 15 19 15 15 20 1 1 19 16 16 18 17 17 18 1 1 1 35 35 36 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 21 21 21 21 21 21 21 15 31 32 32 6 8 8 7 10 10 9 11 11 12 22 22 13 23 23 12 24 24 3 5 5 14 25 25 9 26 26 14 27 27 13 28 28 16 17 17 19 29 29 20 30 30 19 20 20 18 33 33 18 34 34 35 36 37 36 37 37 117.0763 120.6258 122.079 121.0847 116.8361 119.2716 121.4509 119.2775 120.6829 122.4784 116.8387 119.2762 119.2753 121.4485 120.0462 120.7969 119.157 120.6821 121.7107 117.6072 120.6813 120.5358 118.7828 123.5512 117.6173 118.8312 120.6716 120.5391 118.7894 120.0418 120.018 119.9402 120.039 119.9595 120.0015 120.0546 119.9414 120.004 119.7744 119.7821 120.4435 119.7727 120.6281 119.5992 119.7832 120.6876 119.5292 120.0055 119.9949 119.9995 120.0002 116.1551 123.8447 120.0008 119.664 120.3352 107.17 111.5487 111.5553 106.964 106.9722 112.2761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 15 15 10 10 31 31 32 32 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 9 9 5 5 22 22 4 4 23 23 6 6 24 24 6 6 25 25 8 8 27 27 2 2 17 17 2 2 16 16 15 15 29 29 15 15 30 30 1 1 20 20 1 1 19 19 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 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 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 10 10 15 15 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 19 20 35 36 37 3 5 16 17 2 5 2 5 7 10 7 10 9 11 9 11 13 23 13 23 12 22 12 22 2 3 2 3 12 24 12 24 14 25 14 25 9 26 9 26 14 27 14 27 7 26 7 26 13 28 13 28 11 28 11 28 19 29 19 29 20 30 20 30 18 33 18 33 18 34 18 34 16 33 16 33 17 34 17 34 0.0022 179.9151 -179.9896 63.2448 -63.2104 0.0521 179.8553 90.0032 -89.9783 -0.1473 -179.9483 -179.9871 0.212 -0.0016 -179.9921 -180.0 0.0095 0.0014 179.9962 179.9998 -0.0054 -179.9985 0.0004 0.0031 -179.998 -0.0017 -179.9883 179.9893 0.0027 89.9865 -90.2007 -90.0043 89.8085 0.002 179.9981 -179.9927 0.0034 0.0038 -179.9975 179.9984 -0.0029 0.0051 -179.9998 179.9919 -0.0129 0.001 179.997 -179.998 -0.002 -0.0052 179.9996 179.9986 0.0035 0.0002 -179.9992 -179.9985 0.002 -0.0026 179.9968 -179.9987 0.0008 -179.9865 0.0198 -0.0052 -179.9988 179.9813 -0.0098 -0.0001 -179.9912 0.0079 179.9809 -179.9984 -0.0254 0.0026 -179.97 179.9938 0.0212 179.9075 -0.0633 -0.0054 -179.9762 -179.9128 0.0597 0.0001 179.9725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 222 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= 10616 LenP2D= 34063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.15D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00560 0.00663 0.01378 0.01709 0.01761 0.01875 0.01983 0.02002 0.02030 0.02077 0.02091 0.02093 0.02095 0.02125 0.02150 0.02156 0.02159 0.02161 0.02164 0.02166 0.02168 0.02171 0.02173 0.02176 0.02181 0.02183 0.02208 0.02216 0.02319 0.02519 0.02954 0.04083 0.09813 0.10681 0.13102 0.14676 0.15578 0.15926 0.15996 0.15997 0.15999 0.16002 0.16004 0.16007 0.16010 0.16017 0.16034 0.16076 0.16101 0.16326 0.21530 0.21935 0.22022 0.22171 0.22516 0.22936 0.23316 0.23842 0.24176 0.24723 0.24809 0.25006 0.25860 0.28974 0.30293 0.31110 0.33882 0.34214 0.34369 0.35024 0.35041 0.35109 0.35168 0.35194 0.35219 0.35232 0.35266 0.35271 0.35316 0.35617 0.37253 0.38008 0.39731 0.41798 0.42400 0.42662 0.43242 0.43725 0.45098 0.45171 0.45317 0.45388 0.45521 0.45743 0.45808 0.45948 0.46145 0.46621 0.46689 0.46708 0.47722 0.50449 0.52101 0.55846 0.63757 RFO step: Lambda=-1.76748138D-07. 1 2 3 0.00131359 0.00000121 0.00000000 0.00000049 0.00000015 0.00000015 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 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 2.66094 2.76418 2.49257 2.69093 2.63736 1.92650 1.92163 2.73775 2.74743 2.71984 2.65047 2.83971 2.70842 2.71147 2.69355 2.06779 2.64029 2.06725 2.63685 2.07222 2.63627 2.07248 2.06936 2.70216 2.07068 2.06989 2.68245 2.70335 2.66804 2.06881 2.65764 2.07186 2.67805 2.67777 2.06799 2.06870 2.07888 2.09368 2.09404 2.04535 2.13698 2.08824 2.11210 2.07873 2.06586 2.16009 2.05616 2.08978 2.15785 2.03540 2.09107 2.08574 2.10614 2.11963 2.05971 2.10385 2.11553 2.08113 2.08584 2.10371 2.07391 2.10546 2.18058 2.06688 2.03538 2.11336 2.06826 2.10148 2.09460 2.08589 2.10260 2.10592 2.09057 2.08661 2.08836 2.10263 2.09201 2.07277 2.14840 2.05808 2.12044 2.06261 2.10010 2.11105 2.08708 2.08405 2.17846 2.01484 2.08983 2.08868 2.07984 2.11461 2.09797 2.11555 2.06964 1.83659 1.94464 1.94541 1.91353 1.91331 1.90908 0.01362 -3.11694 3.13963 1.06712 -1.07090 -0.09601 3.01606 2.27107 -0.96785 -0.02041 -3.13296 3.02293 -0.08963 -0.06011 3.06192 3.03039 -0.13077 0.02767 -3.13713 -3.06591 0.05248 -3.13254 -0.03067 -0.04177 3.06009 0.04606 -3.09810 -3.07731 0.06171 2.41541 -0.75325 -0.74519 2.36934 0.02024 -3.13654 -3.09787 0.02853 -0.02409 3.13157 3.09409 -0.03344 0.00268 3.13004 -3.13628 -0.00892 0.00168 3.12906 -3.10008 0.02730 -0.03605 3.11991 3.12100 -0.00622 -0.01684 -3.13768 3.11042 -0.01042 0.02850 -3.13371 -3.09891 0.02206 3.07353 -0.05956 0.02419 -3.10890 -3.05391 0.03929 -0.00887 3.08433 -0.01793 3.13594 3.11498 -0.01433 -0.01255 3.12055 -3.10583 0.02727 -3.13423 -0.00517 -0.00411 3.12495 -3.13288 0.01698 0.01914 -3.11419 0.00004 0.00007 0.00000 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00007 0.00001 0.00010 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00006 0.00002 0.00006 0.00000 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00010 0.00001 0.00004 0.00001 0.00005 0.00001 0.00007 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00007 0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00001 -0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00014 0.00003 -0.00012 -0.00001 -0.00002 0.00004 0.00002 0.00006 0.00001 0.00019 -0.00006 0.00002 0.00002 0.00002 0.00000 0.00010 0.00001 0.00008 0.00001 0.00008 0.00000 0.00001 0.00000 0.00002 0.00002 0.00012 0.00002 0.00004 0.00000 0.00009 0.00001 0.00009 0.00000 0.00002 0.00001 0.00006 0.00001 0.00000 0.00019 0.00017 0.00006 0.00008 -0.00008 0.00006 -0.00005 0.00000 -0.00010 0.00019 -0.00009 0.00002 0.00002 -0.00004 0.00005 -0.00007 0.00002 -0.00001 0.00012 -0.00011 -0.00003 0.00005 -0.00003 -0.00007 0.00003 0.00005 -0.00001 0.00008 -0.00007 0.00000 0.00004 -0.00004 0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00004 -0.00019 0.00026 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00010 -0.00011 0.00003 0.00002 -0.00005 0.00002 -0.00010 0.00007 0.00005 -0.00009 0.00004 -0.00001 0.00002 0.00007 -0.00013 -0.00006 0.00009 -0.00055 -0.00054 0.00069 0.00083 0.00065 -0.00053 -0.00050 0.00181 0.00211 -0.00024 -0.00026 0.00048 0.00045 0.00008 0.00013 0.00014 0.00018 -0.00003 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-0.00135 0.00100 0.00113 0.00098 -0.00028 -0.00064 0.00276 0.00247 -0.00111 -0.00076 0.00132 0.00167 0.00017 0.00021 0.00048 0.00053 -0.00007 0.00006 -0.00036 -0.00023 -0.00010 -0.00016 0.00021 0.00015 -0.00010 -0.00013 -0.00014 -0.00018 -0.00100 -0.00133 -0.00096 -0.00129 -0.00010 -0.00015 -0.00022 -0.00028 0.00008 0.00002 0.00021 0.00015 -0.00007 0.00007 -0.00004 0.00010 -0.00004 0.00007 0.00001 0.00012 0.00017 0.00003 0.00023 0.00009 0.00010 0.00005 0.00016 0.00011 -0.00012 -0.00008 -0.00022 -0.00018 -0.00023 -0.00003 0.00001 0.00020 0.00028 0.00014 0.00000 -0.00014 0.00006 0.00013 -0.00014 -0.00007 -0.00007 0.00002 0.00006 0.00015 0.00020 0.00013 -0.00014 -0.00021 -0.00016 -0.00025 0.00014 0.00006 2.66090 2.76421 2.49257 2.69074 2.63733 1.92652 1.92164 2.73771 2.74755 2.71985 2.65070 2.83955 2.70845 2.71148 2.69350 2.06785 2.64042 2.06730 2.63698 2.07222 2.63638 2.07249 2.06938 2.70215 2.07071 2.06992 2.68271 2.70340 2.66807 2.06882 2.65776 2.07189 2.67819 2.67775 2.06804 2.06872 2.07896 2.09371 2.09403 2.04557 2.13737 2.08832 2.11232 2.07864 2.06601 2.15995 2.05616 2.08964 2.15790 2.03549 2.09101 2.08571 2.10623 2.11967 2.05959 2.10393 2.11556 2.08136 2.08559 2.10369 2.07396 2.10543 2.18074 2.06691 2.03517 2.11340 2.06836 2.10135 2.09465 2.08593 2.10252 2.10590 2.09041 2.08679 2.08836 2.10250 2.09215 2.07253 2.14881 2.05789 2.12053 2.06256 2.10006 2.11113 2.08723 2.08382 2.17861 2.01483 2.08969 2.08873 2.07971 2.11468 2.09807 2.11534 2.06974 1.83656 1.94456 1.94552 1.91346 1.91326 1.90918 0.01195 -3.11829 3.14063 1.06825 -1.06992 -0.09629 3.01542 2.27383 -0.96537 -0.02151 -3.13372 3.02425 -0.08796 -0.05994 3.06213 3.03087 -0.13024 0.02760 -3.13707 -3.06626 0.05225 -3.13264 -0.03084 -0.04156 3.06024 0.04596 -3.09824 -3.07746 0.06154 2.41440 -0.75458 -0.74615 2.36805 0.02014 -3.13670 -3.09809 0.02825 -0.02401 3.13159 3.09429 -0.03329 0.00260 3.13011 -3.13632 -0.00882 0.00164 3.12913 -3.10007 0.02742 -0.03588 3.11994 3.12123 -0.00613 -0.01674 -3.13763 3.11058 -0.01031 0.02838 -3.13379 -3.09914 0.02188 3.07330 -0.05960 0.02420 -3.10869 -3.05363 0.03943 -0.00887 3.08418 -0.01787 3.13607 3.11484 -0.01440 -0.01263 3.12057 -3.10578 0.02742 -3.13403 -0.00504 -0.00424 3.12474 -3.13304 0.01673 0.01928 -3.11413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000023 0.005477 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.482606e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 18 21 10 15 10 31 32 5 6 8 7 10 9 11 12 22 13 23 12 24 14 25 26 14 27 28 16 17 19 29 20 30 19 20 33 34 35 36 37 1.4081 1.4627 1.319 1.424 1.3956 1.0195 1.0169 1.4488 1.4539 1.4393 1.4026 1.5027 1.4332 1.4348 1.4254 1.0942 1.3972 1.0939 1.3954 1.0966 1.3951 1.0967 1.0951 1.4299 1.0958 1.0953 1.4195 1.4306 1.4119 1.0948 1.4064 1.0964 1.4172 1.417 1.0943 1.0947 1.1001 1.1079 1.1081 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 10 10 10 31 5 5 6 4 4 7 4 4 9 5 5 12 4 4 13 6 6 12 2 2 3 6 6 14 7 7 9 8 8 14 11 11 13 2 2 16 15 15 19 15 15 20 1 1 19 16 16 18 17 17 18 1 1 1 35 35 36 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 21 21 21 21 21 21 21 15 31 32 32 6 8 8 7 10 10 9 11 11 12 22 22 13 23 23 12 24 24 3 5 5 14 25 25 9 26 26 14 27 27 13 28 28 16 17 17 19 29 29 20 30 30 19 20 20 18 33 33 18 34 34 35 36 37 36 37 37 117.1899 122.4398 119.6473 121.0144 119.1024 118.365 123.7638 117.8094 119.7354 123.636 116.6197 119.8094 119.5039 120.6731 121.4458 118.0124 120.5416 121.2111 119.2402 119.5099 120.5339 118.8261 120.6342 124.9379 118.4235 116.6185 121.0867 118.5027 120.4057 120.0116 119.5129 120.4704 120.6604 119.7806 119.554 119.6542 120.472 119.8632 118.7608 123.0943 117.9193 121.4925 118.1788 120.3269 120.9542 119.5811 119.4073 124.8168 115.4419 119.7383 119.6724 119.1658 121.158 120.2046 121.2121 118.5815 105.2287 111.4196 111.4639 109.6371 109.6245 109.3822 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 18 18 18 15 15 10 10 31 31 32 32 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 9 9 5 5 22 22 4 4 23 23 6 6 24 24 6 6 25 25 8 8 27 27 2 2 17 17 2 2 16 16 15 15 29 29 15 15 30 30 1 1 20 20 1 1 19 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 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 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 10 10 15 15 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 19 20 35 36 37 3 5 16 17 2 5 2 5 7 10 7 10 9 11 9 11 13 23 13 23 12 22 12 22 2 3 2 3 12 24 12 24 14 25 14 25 9 26 9 26 14 27 14 27 7 26 7 26 13 28 13 28 11 28 11 28 19 29 19 29 20 30 20 30 18 33 18 33 18 34 18 34 16 33 16 33 17 34 17 0.7806 -178.5876 179.8875 61.1416 -61.3583 -5.5011 172.8076 130.1227 -55.4535 -1.1692 -179.5055 173.2011 -5.1353 -3.4441 175.4348 173.6287 -7.4924 1.5854 -179.7443 -175.6635 3.0068 -179.4814 -1.7574 -2.3935 175.3305 2.6389 -177.5082 -176.3171 3.5358 138.3926 -43.1581 -42.6962 135.753 1.1596 -179.7105 -177.4949 1.6349 -1.3804 179.4255 177.2782 -1.9159 0.1534 179.338 -179.6958 -0.5112 0.0963 179.2821 -177.6216 1.5642 -2.0657 178.7576 178.8203 -0.3564 -0.9649 -179.7761 178.2139 -0.5973 1.6331 -179.5483 -177.5545 1.2641 176.1001 -3.4127 1.3862 -178.1266 -174.9762 2.2509 -0.5083 176.7189 -1.0275 179.6763 178.475 -0.8212 -0.7192 178.7946 -177.9511 1.5627 -179.5782 -0.2964 -0.2353 179.0465 -179.5007 0.9729 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 AuxInfo=1/0/N:21,14,13,12,11,9,8,7,16,17,19,20,6,15,18,4,5,10,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s2s3s5;s6;s7s9;s8;s11s13;s2;s15;s15;s1;s16s18;s17s18;s1;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549202 0.000000 6.103738 2.399695 0.000000 8.580357 3.282888 3.356598 0.000000 7.754712 2.382735 2.462411 1.404384 0.000000 9.954426 4.537137 4.609606 1.415307 2.432920 0.000000 8.464393 3.199520 3.269530 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3.815984 2.689023 4.930103 2.108153 4.914887 4.826312 3.820741 4.808924 3.893398 5.032492 4.030691 6.097995 6.021737 5.212411 8.394554 4.238989 2.285766 5.934973 5.920064 5.780706 4.268974 5.757106 5.376501 3.611593 1.755493 0.000000 2.795974 4.613098 5.954978 7.965627 6.959262 9.257840 7.429844 7.966763 9.598595 5.665558 10.347363 8.777220 9.194876 10.330146 3.451063 2.167220 3.921816 2.193336 1.094331 3.451230 2.587908 6.896469 7.129812 10.647430 11.317573 9.283908 9.401447 11.289755 2.498018 5.017464 5.357955 6.944531 0.000000 2.564555 4.687541 4.951152 7.757617 6.603142 9.020494 6.966029 7.954322 9.249372 5.224083 10.207145 8.336353 9.264236 10.319864 3.466914 3.913327 2.184460 2.165768 3.434002 1.094707 4.023096 6.332261 7.221495 10.293929 11.148431 8.781051 9.597281 11.330049 5.007663 2.512192 4.177874 5.699689 4.346496 0.000000 2.048216 7.543447 8.357220 10.960298 9.885891 12.310518 10.321952 10.914491 12.633449 8.447431 13.428464 11.723649 12.149458 13.364791 6.139105 5.368115 5.723090 3.330333 3.962907 4.436526 1.100096 9.659210 9.995463 13.703223 14.428468 12.161918 12.269094 14.320799 6.063738 6.602618 7.498973 9.246844 3.681390 4.495646 0.000000 2.133262 6.514079 7.778554 10.058089 8.930243 11.340287 9.248106 10.137479 11.564854 7.588927 12.503569 10.606032 11.406880 12.542705 5.203718 4.221665 5.120778 2.773005 2.876728 4.084863 1.107929 8.545869 9.294159 12.607188 13.461040 10.985616 11.621051 13.526085 4.754209 6.112152 7.062128 8.749080 2.387107 4.506047 1.804694 0.000000 2.133954 6.543742 7.341009 9.792639 8.842020 11.168410 9.423001 9.619713 11.612155 7.416156 12.201321 10.821481 10.792651 12.043571 5.206710 4.223034 5.131580 2.775312 2.870298 4.100626 1.108119 8.889861 8.664128 12.689614 13.223023 11.362363 10.847512 12.960267 4.761023 6.138682 6.513420 8.245632 2.372367 4.534922 1.804710 1.808402 0.000000 0.9275396 0.1170963 0.1099466 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= 230 230 230 230 230 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 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= 10390 LenP2D= 33224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.21D-04 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -878.736744682547 -878.846802300942 -0.110057618394 -878.936745174061 -0.089942873119 -877.765920003257 1.170825170804 -878.877797670148 -1.111877666891 -879.037372139193 -0.159574469045 -879.044966943320 -0.007594804128 -879.046926666944 -0.001959723624 -879.047121141311 -0.000194474366 -879.047137273426 -0.000016132115 -879.047152066716 -0.000014793290 -879.047151454500 0.000000612216 -879.047152432044 -0.000000977544 -879.047152433738 -0.000000001694 -879.047152496024 -0.000000062286 -879.047152498468 -0.000000002443 -879.047152498534 -0.000000000066 -879.047152498585 -0.000000000051 -879.047152498586 -0.000000000001 -879.047152499 19 8.759139037723e+02 -5.030579084189e+03 1.783414855943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 2818572288 MDV= 2386091679 LenX= 2386091679 LenY= 2386032674 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.43849676e-01 5.85522406e-01 -1.35498408e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 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 0.032296501 -0.021076720 -0.003246524 -0.024846587 -0.003292384 -0.004253911 -0.011040801 -0.001004982 -0.000839598 0.009750329 0.004628612 -0.002210681 -0.001080600 -0.026826865 -0.006357732 -0.010276010 -0.002674170 0.002344268 0.015913205 0.002217671 -0.004254027 0.003865518 0.026394212 -0.002447035 -0.005329634 -0.022567539 0.001583408 0.040668530 0.009922059 0.008149834 -0.012475543 0.019716259 0.001504710 -0.024874850 -0.002687254 0.004716203 0.024380567 0.002191029 -0.004528511 -0.025638670 -0.005728067 0.004565915 -0.021996960 -0.000407368 -0.001655468 0.003977798 0.011302489 -0.000732410 0.012808074 -0.013158639 -0.000894384 -0.009833035 0.011621371 0.000758672 -0.014581362 0.014332730 0.001771158 0.005368639 -0.015039636 0.000376657 0.017547611 0.006431798 -0.002035495 0.005636920 -0.001988731 -0.000322149 0.005989931 -0.003674472 -0.000252546 -0.005987902 0.001473983 0.000957727 -0.005047800 -0.003649573 0.001090305 -0.002269158 -0.005805809 0.000784389 0.002469894 0.005924713 -0.000501425 -0.004578996 0.004629650 0.000695451 -0.005118342 0.002834515 0.001079363 -0.003720367 -0.003930093 0.000985093 0.005926969 0.000630880 0.003979713 -0.003862939 -0.000609031 -0.000068211 0.006175437 0.003268455 -0.000582474 0.005700747 -0.002688083 -0.000418289 0.004926978 -0.004375674 -0.000452726 -0.004920797 0.006871223 0.004417201 -0.005923295 0.006793440 -0.003706473 0.040668530 0.010448040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.071146911271 -879.071168259581 -0.000021348310 -879.071168065231 0.000000194350 -879.071168353883 -0.000000288652 -879.071168369132 -0.000000015249 -879.071168374593 -0.000000005462 -879.071168374797 -0.000000000204 -879.071168374798 -0.000000000001 -879.071168374825 -0.000000000027 -879.071168375 9 8.746097527119e+02 -4.957723251319e+03 1.747774032226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 2818572288 MDV= 2386091679 LenX= 2386091679 LenY= 2386032674 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 -18.785253 -14.015875 -13.973591 -9.980688 -9.954666 -9.946310 -9.927235 -9.926097 -9.921662 -9.921168 -9.911906 -9.911279 -9.910902 -9.910815 -9.909282 -9.909024 -9.906627 -9.901167 -9.900333 -9.898593 -9.896263 -0.959941 -0.877724 -0.802127 -0.796639 -0.759262 -0.748537 -0.710760 -0.679603 -0.674800 -0.671411 -0.657156 -0.626630 -0.583769 -0.561713 -0.557726 -0.548515 -0.533251 -0.512819 -0.487282 -0.480927 -0.469288 -0.458738 -0.450434 -0.443116 -0.424029 -0.406976 -0.400154 -0.399142 -0.394630 -0.381064 -0.374444 -0.370807 -0.366770 -0.357027 -0.352908 -0.348609 -0.334423 -0.332252 -0.325334 -0.308767 -0.299222 -0.298178 -0.293011 -0.279942 -0.273769 -0.258670 -0.226947 -0.224295 -0.220325 -0.204098 -0.193368 -0.163529 -0.080116 -0.046017 -0.039568 -0.033350 -0.011155 0.019622 0.046442 0.049159 0.071417 0.094955 0.097037 0.102168 0.107563 0.111230 0.119106 0.123187 0.128522 0.133057 0.142852 0.146002 0.149763 0.151502 0.158014 0.166850 0.171979 0.175214 0.190180 0.191571 0.195562 0.204042 0.207534 0.216121 0.219091 0.228044 0.234115 0.235635 0.247562 0.252952 0.259760 0.270923 0.278355 0.282112 0.296029 0.299037 0.301858 0.307157 0.312508 0.319940 0.327424 0.334283 0.335636 0.342529 0.346336 0.351240 0.357080 0.361214 0.364994 0.370683 0.373951 0.383537 0.386575 0.388527 0.390295 0.392756 0.398157 0.400958 0.404619 0.410225 0.411004 0.419069 0.426212 0.429813 0.435089 0.436954 0.440483 0.446196 0.459259 0.463159 0.471392 0.481019 0.489017 0.495772 0.500408 0.531482 0.546808 0.559081 0.563157 0.571210 0.574212 0.591279 0.598583 0.609214 0.624923 0.628510 0.633919 0.643251 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13233 0.85936 0.94497 0.90228 0.99029 1.23071 1.20745 0.19957 0.40484 0.39825 1.15962 0.83044 0.86623 0.77394 0.91358 0.94746 1.09969 -0.08180 0.31959 0.28559 1.15908 0.83132 0.81795 0.74323 1.00398 1.17218 0.97205 0.24205 0.50688 0.21089 1.17435 0.81374 0.74870 0.49693 0.90717 0.89056 0.80287 -0.17192 -0.02939 0.19312 1.17433 0.81379 0.75186 0.45975 0.88641 0.89159 0.82864 -0.14265 -0.00846 0.13910 1.17436 0.81381 0.75495 0.44976 0.91196 0.88861 0.80415 -0.28043 -0.03263 0.12731 1.17440 0.81396 0.75539 0.57062 0.94235 0.88210 0.78216 0.14251 0.14615 0.17755 1.17436 0.81398 0.75079 0.55575 0.94946 0.88173 0.78658 0.18153 0.07427 0.23765 1.17439 0.81399 0.75384 0.56032 0.94252 0.87568 0.79229 0.19441 0.12871 0.20781 1.17445 0.81398 0.77350 0.34133 0.92514 0.78639 0.82221 0.00520 0.19785 0.09014 1.17438 0.81399 0.75279 0.56027 0.92621 0.89244 0.79244 0.14586 0.14254 0.22973 1.17440 0.81413 0.75350 0.53010 0.91447 0.89561 0.80146 -0.03816 0.17109 0.22837 1.17441 0.81412 0.75425 0.53392 0.91230 0.90639 0.78550 -0.03533 0.17267 0.23343 1.17441 0.81414 0.75380 0.53506 0.92504 0.89402 0.78812 0.08439 0.07866 0.19988 1.17437 0.81408 0.75856 0.39797 0.85421 0.85419 0.87309 -0.07310 0.06954 0.05083 1.17438 0.81403 0.74999 0.56618 0.90565 0.83057 0.87440 0.07085 0.20584 0.19822 1.17436 0.81407 0.74780 0.53698 0.91603 0.84424 0.85857 0.06627 0.22341 0.19175 1.17446 0.81406 0.77385 0.32109 0.75868 0.87576 0.89681 -0.03660 0.07940 0.02923 1.17432 0.81414 0.74624 0.52266 0.91939 0.84782 0.86774 0.06482 0.22317 0.15634 1.17435 0.81410 0.74898 0.54569 0.91385 0.83870 0.87246 0.05875 0.18981 0.19033 1.17435 0.81432 0.74793 0.68524 0.86580 0.88187 0.88734 0.17138 0.14972 0.16045 0.51155 0.21965 0.51520 0.20721 0.51564 0.24445 0.51583 0.24592 0.51572 0.25326 0.51610 0.25548 0.51596 0.25409 0.51336 0.23723 0.51552 0.22366 0.48808 0.16962 0.49122 0.17622 0.51593 0.24584 0.51193 0.24122 0.51333 0.24417 0.51169 0.26795 0.51192 0.27037 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 N N 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 -0.270056 -0.114330 -0.659606 0.173855 0.205636 0.388159 -0.387195 -0.406086 -0.443958 0.069816 -0.430675 -0.244965 -0.251677 -0.247527 0.226261 -0.390104 -0.373483 0.313262 -0.336623 -0.347007 -0.538411 0.268804 0.277590 0.239904 0.238250 0.231029 0.228425 0.229953 0.249412 0.260821 0.342300 0.332567 0.238236 0.246853 0.242491 0.220364 0.217714 0.00000 -3.18952288e-01 5.90788282e-01 -6.10148747e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8107 1.5016 -1.5508 2.3059 -98.8303 -115.6285 -119.7701 9.0376 6.1178 -2.4760 12.5793 -4.2189 -8.3605 9.0376 6.1178 -2.4760 14.7441 -19.0299 13.1335 -19.2569 56.8577 69.0193 4.9540 -6.3033 8.1701 36.0223 -9318.6364 -1060.7583 -643.4626 444.7384 271.7265 47.5207 97.3413 -31.4968 165.1690 -1916.2233 -2013.2490 -265.7508 16.5542 -4.7955 28.5513 0 -879.0711684 6.187E-9 3.955E-5 9.3524369,-3.1366206,-6.2158162,6.7192493,4.5484594,-1.8408367 C01 [X(C18H16N2O1)] -0.3189523 0.5907883 -0.6101487 @ -0.000021095 -0.000068528 -0.000019938 0.000037912 0.000024202 -0.000009923 -0.000051371 -0.000077771 0.000036100 0.000045359 -0.000013116 0.000035427 0.000102301 0.000097305 -0.000097511 -0.000085108 -0.000004020 0.000017859 -0.000107424 -0.000095257 0.000064610 0.000053841 -0.000082201 0.000012361 -0.000044177 0.000010931 -0.000015674 -0.000014119 0.000026168 0.000015356 0.000014885 -0.000046015 0.000015522 0.000088646 -0.000005561 -0.000011859 -0.000072898 0.000037013 -0.000004467 0.000024731 0.000053197 -0.000031429 -0.000135926 -0.000064632 -0.000030652 0.000034826 0.000052692 0.000042422 -0.000032481 0.000007004 0.000011718 0.000034171 0.000006372 -0.000046167 -0.000020136 -0.000006295 0.000021771 0.000062724 0.000014020 0.000014957 0.000032382 0.000073233 0.000031060 0.000031445 -0.000000892 -0.000008512 0.000004244 0.000040457 -0.000011458 -0.000000657 -0.000002762 0.000009913 -0.000012170 0.000009490 -0.000004069 -0.000010207 -0.000006570 0.000006136 0.000028613 0.000004089 -0.000011238 -0.000023173 -0.000010127 0.000011474 0.000005054 0.000005593 0.000009374 0.000004977 -0.000003035 -0.000018268 0.000013913 0.000012773 -0.000005448 0.000009056 0.000028599 -0.000015526 -0.000005725 0.000012367 0.000017714 -0.000017338 -0.000009408 -0.000015038 0.000017170 -0.000002078 -0.000013453 0.000000148 -0.000016092 0.000000627 0.000007610 -0.000001142 -0.000003772 260.2053999999998 AuxInfo=1/0/N:21,14,13,12,11,9,8,7,16,17,19,20,6,15,18,4,5,10,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s2s3s5;s6;s7s9;s8;s11s13;s2;s15;s15;s1;s16s18;s17s18;s1;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000031999 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,14,13,12,11,9,8,7,16,17,19,20,6,15,18,4,5,10,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s2s3s5;s6;s7s9;s8;s11s13;s2;s15;s15;s1;s16s18;s17s18;s1;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25600.inp" -scrdir="/scratch/" chk=000031999-Freq.chk nprocshared=8 mem=21GB #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 000031999 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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| 0.000213 0.000057 0.014383 0.004192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.099950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.2682899935 242 568 242 73 73 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 0 260.2053999999998 AuxInfo=1/0/N:21,14,13,12,11,9,8,7,16,17,19,20,6,15,18,4,5,10,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s2s3s5;s6;s7s9;s8;s11s13;s2;s15;s15;s1;s16s18;s17s18;s1;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.681480 0.000000 6.428673 2.407495 0.000000 9.085555 3.673628 3.066572 0.000000 7.973775 2.425865 2.466827 1.448752 0.000000 10.422654 4.867673 4.442008 1.453878 2.492791 0.000000 8.405153 2.896867 3.601188 2.466129 1.402571 2.836798 0.000000 9.121935 4.197501 3.055011 1.439279 2.547184 2.477449 3.805320 0.000000 10.724350 5.099078 5.144180 2.497930 2.855029 1.433235 2.443013 3.791797 0.000000 6.528500 1.319011 1.395629 2.601697 1.502711 3.901901 2.472669 3.085662 4.352958 0.000000 11.572260 6.124268 5.415110 2.495451 3.805804 1.434846 4.271413 2.832862 2.492213 5.094426 0.000000 9.815377 4.297489 4.816830 2.865621 2.466736 2.456272 1.425366 4.300750 1.395363 3.807041 3.767181 0.000000 10.402829 5.582902 4.345139 2.471385 3.816879 2.843496 4.934507 1.397182 4.275622 4.481423 2.442287 5.127727 0.000000 11.571563 6.426290 5.383577 2.872193 4.319970 2.464149 5.130633 2.456502 3.770917 5.332119 1.395051 4.918989 1.429921 0.000000 4.260005 1.423977 2.884883 4.947520 3.764532 6.220968 4.243308 5.248562 6.497431 2.404689 7.432469 5.660198 6.620440 7.608990 0.000000 3.768845 2.446998 4.019962 5.873281 4.803572 7.146854 5.285795 6.027486 7.461369 3.534749 8.293151 6.651343 7.332072 8.382344 1.419490 0.000000 3.692546 2.509729 3.134234 5.690541 4.491308 6.952059 4.904002 5.990723 7.191529 3.105766 8.170821 6.311047 7.352887 8.348525 1.430550 2.441934 0.000000 1.408108 4.276181 5.161639 7.711544 6.586218 9.036761 7.029057 7.802119 9.334612 5.153591 10.200290 8.442479 9.109607 10.240441 2.855099 2.445956 2.447641 0.000000 2.503960 3.752920 5.026175 7.199374 6.129887 8.506844 6.599956 7.266813 8.829648 4.777141 9.639984 7.984043 8.549511 9.668235 2.470256 1.411864 2.827648 1.417162 0.000000 2.388525 3.786507 4.348640 7.047907 5.882069 8.339273 6.287910 7.237377 8.594979 4.463708 9.532411 7.692344 8.569769 9.639408 2.468595 2.818995 1.406364 1.417015 2.451228 0.000000 1.462743 6.540096 7.471172 9.970266 8.901735 11.312220 9.346971 9.940164 11.638355 7.481503 12.429597 10.744420 11.182414 12.380752 5.156052 4.299906 4.896661 2.450450 2.888959 3.724179 0.000000 7.756325 2.593296 3.823107 3.447828 2.146193 3.930942 1.094225 4.684695 3.435738 2.618099 5.365448 2.194114 5.905080 6.197462 3.773735 4.815702 4.350188 6.414580 6.050238 5.673335 8.707938 0.000000 8.252945 3.781335 2.469514 2.192355 2.790216 3.470508 4.175921 1.093941 4.679267 2.753976 3.925779 4.955804 2.157443 3.444227 4.609105 5.298361 5.339063 6.974618 6.450510 6.487096 9.036781 4.872928 0.000000 11.795741 6.172274 6.210809 3.485072 3.951471 2.184531 3.443179 4.659331 1.096570 5.448751 2.707939 2.169990 4.898258 4.098534 7.573479 8.520851 8.256130 10.407521 9.893959 9.658715 12.706663 4.351222 5.623077 0.000000 12.559746 7.030038 6.431826 3.481416 4.673074 2.182524 4.892144 3.929450 2.703005 6.047580 1.096710 4.093292 3.442561 2.167401 8.377154 9.247346 9.108212 11.178619 10.612845 10.488352 13.424397 5.970486 5.022131 2.454437 0.000000 10.274173 4.953622 5.719864 3.960488 3.448427 3.452609 2.183721 5.395260 2.166996 4.655459 4.655834 1.095058 6.196325 5.893336 6.248336 7.212668 6.840129 8.932372 8.502880 8.176644 11.200777 2.520895 6.033468 2.509429 4.796688 0.000000 10.607733 6.196459 4.795874 3.461540 4.705414 3.938884 5.913971 2.161851 5.370435 5.132046 3.430201 6.198543 1.095756 2.188841 7.084128 7.688119 7.793809 9.376843 8.815595 8.912785 11.327889 6.834272 2.480406 5.974201 4.343170 7.274017 0.000000 12.556961 7.497846 6.380766 3.967437 5.415299 3.459003 6.199066 3.443015 4.656687 6.403208 2.166967 5.891990 2.191851 1.095340 8.655977 9.390705 9.390715 11.242915 10.658640 10.660071 13.342314 7.273865 4.339882 4.798138 2.505602 6.815251 2.515889 0.000000 4.674837 2.637691 4.402539 5.728403 4.772634 6.932812 5.246909 5.864950 7.257738 3.720013 8.024171 6.517825 7.102465 8.108000 2.163596 1.094766 3.429306 3.441514 2.180088 3.913454 4.966681 4.875283 5.193734 8.282614 8.952580 7.087738 7.457004 9.088394 0.000000 4.554662 2.760030 2.888074 5.418939 4.223903 6.597241 4.559719 5.828295 6.777824 2.992590 7.825084 5.903565 7.171166 8.075025 2.190216 3.438166 1.096381 3.436943 3.923385 2.166591 5.855523 4.036877 5.298596 7.811985 8.721197 6.411190 7.680462 9.117825 4.336944 0.000000 5.593723 2.662542 1.019458 4.057333 3.404652 5.452572 4.453976 3.899414 6.144528 2.096346 6.395844 5.741056 5.133907 6.272024 2.597868 3.633758 2.592651 4.404390 4.415697 3.608271 6.657426 4.501527 3.128097 7.217050 7.427338 6.593195 5.433964 7.231859 4.195455 2.505100 0.000000 7.318527 3.309921 1.016881 2.832852 2.637249 4.099795 3.815985 2.689023 4.930104 2.108154 4.914888 4.826313 3.820741 4.808924 3.893398 5.032493 4.030692 6.097995 6.021737 5.212412 8.394554 4.238989 2.285766 5.934973 5.920064 5.780706 4.268974 5.757106 5.376502 3.611593 1.755492 0.000000 2.795974 4.613098 5.954978 7.965627 6.959262 9.257841 7.429844 7.966763 9.598596 5.665559 10.347364 8.777220 9.194876 10.330146 3.451064 2.167220 3.921817 2.193337 1.094332 3.451230 2.587909 6.896468 7.129812 10.647430 11.317573 9.283908 9.401447 11.289755 2.498017 5.017464 5.357955 6.944531 0.000000 2.564555 4.687540 4.951151 7.757617 6.603141 9.020494 6.966028 7.954322 9.249372 5.224084 10.207144 8.336353 9.264236 10.319864 3.466914 3.913327 2.184460 2.165768 3.434002 1.094707 4.023096 6.332260 7.221494 10.293928 11.148430 8.781050 9.597280 11.330049 5.007662 2.512192 4.177873 5.699688 4.346496 0.000000 2.048216 7.543446 8.357220 10.960297 9.885891 12.310518 10.321951 10.914490 12.633449 8.447431 13.428464 11.723649 12.149458 13.364791 6.139105 5.368115 5.723090 3.330332 3.962907 4.436525 1.100096 9.659209 9.995463 13.703223 14.428468 12.161917 12.269094 14.320798 6.063737 6.602617 7.498973 9.246844 3.681390 4.495646 0.000000 2.133261 6.514079 7.778553 10.058089 8.930243 11.340287 9.248106 10.137479 11.564854 7.588927 12.503569 10.606032 11.406880 12.542705 5.203718 4.221664 5.120777 2.773005 2.876728 4.084862 1.107929 8.545869 9.294158 12.607188 13.461040 10.985615 11.621051 13.526085 4.754209 6.112152 7.062128 8.749080 2.387107 4.506047 1.804694 0.000000 2.133954 6.543742 7.341009 9.792639 8.842021 11.168410 9.423001 9.619713 11.612156 7.416156 12.201321 10.821481 10.792652 12.043572 5.206711 4.223034 5.131580 2.775312 2.870298 4.100625 1.108119 8.889860 8.664128 12.689614 13.223023 11.362363 10.847512 12.960267 4.761023 6.138682 6.513421 8.245632 2.372367 4.534922 1.804709 1.808402 0.000000 C18H16N2O 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 0 260.2053999999998 AuxInfo=1/0/N:21,14,13,12,11,9,8,7,16,17,19,20,6,15,18,4,5,10,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s2s3s5;s6;s7s9;s8;s11s13;s2;s15;s15;s1;s16s18;s17s18;s1;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9275396 0.1170963 0.1099466 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= 10390 LenP2D= 33224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.21D-04 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -878.788866034595 -878.889335638470 -0.100469603875 -878.979785356649 -0.090449718178 -878.262837750200 0.716947606448 -878.985507489186 -0.722669738986 -879.069721613287 -0.084214124101 -879.070657655779 -0.000936042492 -879.070913744582 -0.000256088802 -879.070963892744 -0.000050148162 -879.070968267928 -0.000004375184 -879.071147203488 -0.000178935560 -879.071147339613 -0.000000136125 -879.071147522974 -0.000000183361 -879.071147758694 -0.000000235719 -879.071147803461 -0.000000044767 -879.071147804230 -0.000000000769 -879.071147804275 -0.000000000045 -879.071147804311 -0.000000000036 -879.071147804321 -0.000000000010 -879.071147804 19 8.746099805073e+02 -4.957723927839e+03 1.747774509534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655342. IVT= 198104 IEndB= 198104 NGot= 2818572288 MDV= 2386091279 LenX= 2386091279 LenY= 2386032274 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468344. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 8.89D+02 1.22D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.99D+02 2.27D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 9.36D-01 7.60D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.31D-04 2.34D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 8.91D-08 2.85D-05. 13 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 8.98D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.90D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.175 4.168 199.291 -1.974 0.819 134.277 631.264 13.088 431.057 2.178 -5.669 270.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2276.900S Mon May 1 03:23:00 2017 -18.78525 -14.01588 -13.97358 -9.98068 -9.95467 -9.94630 -9.92723 -9.92609 -9.92166 -9.92116 -9.91191 -9.91128 -9.91090 -9.91081 -9.90928 -9.90902 -9.90662 -9.90116 -9.90032 -9.89859 -9.89625 -0.95993 -0.87772 -0.80213 -0.79664 -0.75926 -0.74854 -0.71076 -0.67960 -0.67480 -0.67141 -0.65715 -0.62663 -0.58377 -0.56171 -0.55772 -0.54851 -0.53325 -0.51282 -0.48728 -0.48093 -0.46929 -0.45874 -0.45043 -0.44312 -0.42402 -0.40697 -0.40015 -0.39914 -0.39463 -0.38106 -0.37444 -0.37080 -0.36677 -0.35702 -0.35290 -0.34860 -0.33442 -0.33225 -0.32533 -0.30876 -0.29922 -0.29817 -0.29301 -0.27994 -0.27376 -0.25867 -0.22694 -0.22429 -0.22032 -0.20409 -0.19336 -0.16353 -0.08011 -0.04601 -0.03957 -0.03335 -0.01115 0.01962 0.04645 0.04916 0.07142 0.09497 0.09705 0.10218 0.10756 0.11123 0.11911 0.12319 0.12853 0.13306 0.14286 0.14600 0.14977 0.15153 0.15804 0.16686 0.17197 0.17524 0.19019 0.19159 0.19558 0.20408 0.20757 0.21616 0.21912 0.22805 0.23413 0.23564 0.24761 0.25298 0.25981 0.27097 0.27839 0.28217 0.29607 0.29906 0.30188 0.30723 0.31252 0.31997 0.32745 0.33431 0.33565 0.34256 0.34636 0.35123 0.35710 0.36123 0.36502 0.37071 0.37396 0.38354 0.38659 0.38851 0.39033 0.39276 0.39822 0.40096 0.40458 0.41022 0.41101 0.41911 0.42623 0.42983 0.43511 0.43698 0.44052 0.44619 0.45927 0.46314 0.47142 0.48100 0.48902 0.49578 0.50043 0.53147 0.54682 0.55908 0.56316 0.57122 0.57420 0.59126 0.59858 0.60922 0.62494 0.62853 0.63388 0.64323 0.65514 0.65967 0.67613 0.68517 0.70734 0.71580 0.73783 0.76445 0.77271 0.79007 0.79676 0.80329 0.82486 0.85499 0.86987 0.87782 0.90277 0.91224 0.92403 0.93911 0.95783 0.96460 0.97349 0.98554 0.99457 1.00516 1.01736 1.02687 1.04566 1.04944 1.05666 1.06433 1.08931 1.10673 1.13189 1.15384 1.17151 1.17602 1.19142 1.21383 1.22755 1.25356 1.27573 1.28981 1.31848 1.35015 1.43402 1.45209 1.46754 1.48488 1.52885 1.79589 22.26687 22.33714 22.47300 22.51694 22.54237 22.55415 22.56804 22.58426 22.59818 22.62336 22.63463 22.67007 22.69445 22.71359 22.73215 22.76378 22.78269 22.79201 31.48146 31.60223 41.56570 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 N N 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 -0.270036 -0.114501 -0.659668 0.174042 0.205712 0.388045 -0.387281 -0.406203 -0.443945 0.070152 -0.430649 -0.244966 -0.251729 -0.247585 0.226402 -0.389945 -0.373638 0.313146 -0.336747 -0.346981 -0.538380 0.268838 0.277573 0.239897 0.238258 0.231038 0.228441 0.229972 0.249351 0.260815 0.342280 0.332585 0.238307 0.246850 0.242494 0.220350 0.217706 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 N C C C C C C C C C C C C C C C C C C -0.270036 -0.114501 0.015196 0.174042 0.205712 0.388045 -0.118444 -0.128630 -0.204048 0.070152 -0.192391 -0.013928 -0.023288 -0.017612 0.226402 -0.140594 -0.112823 0.313146 -0.098441 -0.100131 0.142171 0.00000 -3.28735318e-01 -7.98806290e-01 2.77842344e-01 3.74174768e+02 4.16779846e+00 1.99290879e+02 -1.97373410e+00 8.18966977e-01 1.34276665e+02 -11.1365 -3.0195 -0.0006 -0.0002 0.0004 5.5763 22.7050 33.9611 40.7073 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 22.4940 33.8888 40.6260 73.4167 92.6671 109.3608 150.4154 166.7306 179.6661 202.7098 220.9372 249.2607 252.0036 337.8258 365.4861 371.9737 412.1524 415.3710 427.5067 446.1632 463.8169 473.7719 494.0769 500.7286 515.4150 533.4812 546.8399 579.7149 620.3395 634.0405 646.5299 692.5222 701.1475 712.3383 739.9241 756.2978 786.4993 788.1585 800.6508 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