Gaussian 09 GINC-KIMIK2027 CBGUSER 000033789 EM64L-G09RevD.01 2-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 326.2205999999998 0 1 AuxInfo=1/0/N:19,20,16,17,18,21,15,22,14,11,13,12,23,9,10,8,3,4,5,6,7,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1,20.1,21.1/rA:36SOOO1OO1O1N2NN2C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;;s8s11;s11;s8;s13s14;s11;s12;s9;s16;s17s19;s2s18;s10s14;s3s4s13;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-412.inp" -scrdir="/scratch/" chk=000033789.chk nprocshared=4 mem=7GB #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 000033789 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 32 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 1 1 1 1 2 3 3 4 5 8 8 9 9 9 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 21 21 22 2 5 6 7 21 23 35 23 36 12 14 10 18 34 22 12 13 16 17 15 23 15 22 24 19 25 20 26 21 27 28 20 29 30 31 32 33 1.6345 1.6313 1.4511 1.4512 1.4215 1.3593 0.981 1.2323 0.986 1.3465 1.3528 1.3499 1.453 1.0196 1.3054 1.4107 1.4014 1.4052 1.3921 1.3875 1.4596 1.3801 1.4529 1.0856 1.3919 1.0872 1.3971 1.0884 1.5203 1.0968 1.0972 1.3894 1.0857 1.0861 1.096 1.096 1.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 23 1 12 10 10 18 9 12 12 13 8 8 11 11 11 15 8 8 15 13 13 14 11 11 19 12 12 20 9 9 9 21 21 27 16 16 20 17 17 19 2 2 2 18 18 31 10 10 14 3 3 4 1 1 1 1 1 1 2 3 5 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 5 6 7 6 7 7 21 35 36 14 18 34 34 22 13 16 16 11 17 17 15 23 23 15 22 22 14 24 24 19 25 25 20 26 26 21 27 28 27 28 28 20 29 29 19 30 30 18 31 32 31 32 32 14 33 33 4 13 13 103.5689 107.5253 108.9288 107.5237 107.9143 120.1517 119.7674 111.862 115.3091 118.2202 115.6148 112.3154 110.6103 113.9049 118.0827 120.3353 121.582 121.8476 120.0915 118.0609 120.2008 122.6424 117.1568 124.1128 115.596 120.2912 117.5359 121.0993 121.3647 120.3947 121.6646 117.9407 121.6139 119.7931 118.5929 110.6791 110.5165 110.3923 109.8075 108.9942 106.348 119.5772 120.2039 120.2189 120.0179 119.9115 120.0706 108.7502 109.0022 109.1639 110.6852 110.5383 108.6712 122.6863 120.9856 116.3276 122.5113 112.2695 125.2192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 2 6 7 1 1 1 35 35 14 14 12 12 18 34 10 10 10 34 34 34 9 9 13 13 16 16 12 12 16 16 12 12 13 13 8 8 11 11 11 11 23 23 11 11 15 15 8 8 22 22 8 8 15 15 11 11 25 25 12 12 26 26 9 9 9 27 27 27 28 28 28 16 16 29 29 1 1 1 1 1 1 2 2 2 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 2 2 2 5 5 5 21 21 21 23 23 12 12 14 14 10 10 18 18 18 18 18 18 22 22 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 23 23 23 23 15 15 15 15 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 21 21 21 36 36 36 18 31 32 4 13 11 17 15 22 22 22 21 27 28 21 27 28 14 33 8 17 8 17 15 23 15 23 19 25 19 25 20 26 20 26 14 24 14 24 3 4 3 4 13 24 13 24 10 33 10 33 20 29 20 29 19 30 19 30 2 31 32 2 31 32 2 31 32 17 30 17 30 -173.6435 -60.0004 71.6933 -47.6262 -161.2704 67.7608 179.997 -59.2439 59.3195 -0.0794 179.9828 0.0037 179.9896 0.0042 179.9961 -156.8806 -28.6548 -172.5129 65.6186 -51.7517 58.4228 -63.4457 179.1841 179.7788 -0.4808 -0.0092 -179.9953 179.9938 0.0077 0.0071 -179.9915 -179.996 0.0054 -0.0025 179.9811 -179.9993 -0.0157 179.999 0.0098 -0.0147 179.9961 0.0001 -179.9956 179.9988 0.0031 -90.0663 89.9979 89.935 -90.0007 -0.006 179.9897 -179.9976 -0.0019 -0.1635 -179.9152 179.8287 0.0771 0.0037 179.9957 -179.9804 0.0115 0.0162 -179.9984 -179.9944 -0.0091 179.2605 59.5434 -60.9129 -58.4556 -178.1727 61.371 57.6721 -62.045 177.4988 -0.0104 -179.9957 179.9976 0.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72911 LenC2= 10237 LenP2D= 32215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.70D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00145 0.00259 0.00285 0.00571 0.00648 0.01162 0.01657 0.01909 0.02036 0.02078 0.02087 0.02107 0.02127 0.02150 0.02159 0.02182 0.02189 0.02194 0.02203 0.02219 0.02235 0.02277 0.02284 0.02588 0.03889 0.04927 0.05579 0.05782 0.05865 0.05944 0.09436 0.10371 0.11931 0.13220 0.13390 0.14299 0.14587 0.15631 0.15871 0.15954 0.15997 0.16004 0.16034 0.16097 0.16303 0.16342 0.17608 0.19029 0.20927 0.21881 0.22003 0.22266 0.22587 0.23172 0.23439 0.24213 0.24382 0.24730 0.24956 0.25057 0.25307 0.25763 0.27873 0.29055 0.31229 0.33026 0.33706 0.34035 0.34275 0.34318 0.34673 0.35047 0.35208 0.35288 0.35318 0.35678 0.36316 0.38260 0.38368 0.38881 0.40214 0.42125 0.42563 0.44860 0.45662 0.45795 0.46306 0.47031 0.47502 0.47657 0.50313 0.51179 0.52217 0.53299 0.54242 0.55745 0.61802 0.65124 0.68394 0.90347 0.94273 RFO step: Lambda=-2.89416839D-08. 1 2 3 0.00172760 0.00000120 0.00000000 0.00000058 0.00000014 0.00000014 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 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 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 3.60205 3.45105 3.02338 3.04047 2.77365 2.64696 1.88245 2.37400 1.89573 2.61048 2.56524 2.57572 2.75295 1.94919 2.49787 2.76163 2.73951 2.70795 2.71153 2.64834 2.83289 2.71114 2.77276 2.06895 2.64301 2.05990 2.63386 2.06699 2.94946 2.08352 2.08119 2.70238 2.07047 2.06967 2.09002 2.09229 2.09447 1.59406 1.98531 1.89647 1.86203 1.95850 2.10154 2.01628 1.88698 1.83767 2.06272 2.04950 2.12113 2.08857 2.07420 2.02284 2.05993 2.20042 2.16657 2.02831 2.08831 2.07480 2.21548 1.99290 2.12603 2.10071 2.05644 2.11340 2.06749 2.10229 2.10777 2.07600 2.09941 2.10633 2.04066 2.13619 1.92977 1.90469 1.90321 1.91475 1.90734 1.90383 2.11333 2.08403 2.08582 2.09070 2.10036 2.09213 1.82597 1.94664 1.93157 1.90803 1.92493 1.92445 2.13153 2.12834 2.02329 2.09885 2.01358 2.17076 2.64635 -1.73607 0.65639 -0.42300 -2.43556 1.51091 -3.00427 -0.94355 1.20580 -0.00035 3.14129 0.00145 -3.13813 -0.00155 3.13596 3.03216 0.12503 -1.33490 2.84069 0.76259 1.57679 -0.53081 -2.60890 3.12167 -0.01229 0.00017 3.13969 -3.14061 -0.00109 -0.00169 3.14014 3.13902 -0.00234 0.00129 -3.14117 -3.13940 0.00132 3.13979 0.00003 0.00010 -3.13966 0.00166 -3.14093 -3.14014 0.00045 0.00233 -3.13921 -3.13903 0.00261 0.00001 -3.14056 -3.13760 0.00502 0.02244 -3.12635 -3.12308 0.01131 -0.00051 3.14055 -3.14122 -0.00017 0.00071 -3.14021 3.14037 -0.00056 -3.10952 1.08681 -1.03191 -1.00793 -3.09478 1.06969 1.07865 -1.00821 -3.12693 -0.00052 3.14041 -3.14158 -0.00065 0.00005 -0.00004 -0.00002 0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 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 0.00000 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 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 -0.00016 0.00009 0.00008 -0.00012 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00005 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00013 0.00017 -0.00005 0.00008 -0.00009 -0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00003 -0.00006 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00008 -0.00005 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00005 0.00003 0.00000 -0.00011 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00011 -0.00002 0.00076 0.00061 0.00062 0.00083 0.00075 0.00079 -0.00011 -0.00034 -0.00001 -0.00011 0.00026 0.00017 -0.00018 0.00035 -0.00041 -0.00049 -0.00049 -0.00093 -0.00101 -0.00101 -0.00016 0.00005 -0.00031 -0.00020 -0.00051 -0.00041 0.00036 0.00053 0.00059 0.00076 0.00025 0.00012 0.00002 -0.00011 0.00037 0.00027 0.00028 0.00017 -0.00014 0.00005 -0.00029 -0.00009 0.00134 0.00110 0.00150 0.00126 -0.00019 -0.00039 -0.00010 -0.00030 -0.00049 -0.00069 -0.00057 -0.00078 0.00005 0.00008 0.00018 0.00021 0.00002 -0.00002 0.00013 0.00009 -0.00020 -0.00021 -0.00017 -0.00008 -0.00009 -0.00005 -0.00011 -0.00012 -0.00008 -0.00019 -0.00015 -0.00023 -0.00018 0.00022 -0.00001 -0.00004 0.00000 -0.00013 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00006 0.00010 -0.00004 -0.00005 0.00009 -0.00005 0.00001 0.00003 0.00002 0.00000 0.00005 0.00000 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00005 0.00003 -0.00003 -0.00007 -0.00004 0.00000 0.00000 0.00001 0.00005 -0.00005 0.00001 0.00037 0.00031 0.00030 0.00011 0.00004 0.00006 0.00015 0.00017 0.00017 -0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00005 -0.00021 -0.00018 -0.00037 -0.00035 -0.00036 -0.00039 -0.00037 -0.00038 0.00017 -0.00030 0.00001 0.00004 0.00001 0.00004 0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00006 -0.00015 -0.00011 -0.00012 -0.00008 -0.00001 0.00002 -0.00004 -0.00001 -0.00041 0.00004 -0.00038 0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00017 0.00010 0.00021 0.00020 0.00012 0.00024 0.00018 0.00011 0.00022 0.00002 0.00000 0.00001 -0.00002 0.00050 -0.00017 0.00005 0.00008 -0.00025 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00005 0.00002 0.00000 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00014 0.00002 0.00000 0.00002 0.00000 0.00000 0.00004 0.00003 0.00001 -0.00019 0.00027 -0.00009 0.00004 0.00001 -0.00006 0.00006 0.00002 0.00000 0.00000 0.00002 -0.00006 -0.00007 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00012 -0.00007 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00011 0.00008 0.00003 -0.00014 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00000 0.00020 0.00020 0.00028 0.00087 0.00064 0.00069 0.00098 0.00092 0.00097 -0.00013 -0.00032 -0.00002 -0.00015 0.00027 0.00022 -0.00038 0.00017 -0.00078 -0.00084 -0.00086 -0.00132 -0.00138 -0.00139 0.00001 -0.00025 -0.00030 -0.00016 -0.00050 -0.00037 0.00036 0.00056 0.00059 0.00079 0.00022 0.00011 -0.00001 -0.00012 0.00038 0.00029 0.00026 0.00016 -0.00014 0.00002 -0.00031 -0.00015 0.00119 0.00099 0.00138 0.00118 -0.00020 -0.00037 -0.00014 -0.00031 -0.00090 -0.00065 -0.00095 -0.00071 0.00005 0.00010 0.00016 0.00021 0.00001 -0.00001 0.00011 0.00009 -0.00003 -0.00011 0.00004 0.00011 0.00003 0.00018 0.00007 -0.00001 0.00014 -0.00017 -0.00015 -0.00022 -0.00020 3.60255 3.45088 3.02343 3.04055 2.77340 2.64695 1.88245 2.37399 1.89573 2.61045 2.56527 2.57572 2.75290 1.94921 2.49787 2.76168 2.73951 2.70795 2.71155 2.64835 2.83290 2.71110 2.77277 2.06895 2.64300 2.05991 2.63385 2.06699 2.94961 2.08354 2.08119 2.70241 2.07047 2.06968 2.09005 2.09231 2.09448 1.59387 1.98558 1.89637 1.86206 1.95850 2.10148 2.01634 1.88700 1.83767 2.06273 2.04952 2.12107 2.08850 2.07421 2.02282 2.05994 2.20043 2.16657 2.02832 2.08829 2.07481 2.21543 1.99294 2.12603 2.10067 2.05647 2.11340 2.06750 2.10228 2.10777 2.07602 2.09940 2.10633 2.04068 2.13617 1.92978 1.90482 1.90314 1.91473 1.90732 1.90383 2.11333 2.08403 2.08582 2.09071 2.10034 2.09213 1.82609 1.94672 1.93160 1.90789 1.92487 1.92443 2.13151 2.12834 2.02330 2.09890 2.01353 2.17076 2.64655 -1.73586 0.65667 -0.42213 -2.43492 1.51160 -3.00329 -0.94264 1.20677 -0.00048 3.14096 0.00143 -3.13829 -0.00127 3.13618 3.03178 0.12520 -1.33568 2.83985 0.76174 1.57547 -0.53218 -2.61030 3.12167 -0.01254 -0.00013 3.13953 -3.14112 -0.00146 -0.00133 3.14070 3.13960 -0.00156 0.00151 -3.14106 -3.13941 0.00121 3.14017 0.00032 0.00036 -3.13949 0.00152 -3.14091 -3.14045 0.00030 0.00352 -3.13822 -3.13765 0.00379 -0.00019 -3.14093 -3.13774 0.00471 0.02154 -3.12701 -3.12403 0.01061 -0.00046 3.14065 -3.14107 0.00004 0.00072 -3.14022 3.14048 -0.00047 -3.10955 1.08670 -1.03187 -1.00781 -3.09475 1.06987 1.07872 -1.00822 -3.12679 -0.00069 3.14026 3.14139 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.009532 0.001728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.079337e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 3 4 5 8 8 9 9 9 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 21 21 22 2 5 6 7 21 23 35 23 36 12 14 10 18 34 22 12 13 16 17 15 23 15 22 24 19 25 20 26 21 27 28 20 29 30 31 32 33 1.9061 1.8262 1.5999 1.6089 1.4678 1.4007 0.9961 1.2563 1.0032 1.3814 1.3575 1.363 1.4568 1.0315 1.3218 1.4614 1.4497 1.433 1.4349 1.4014 1.4991 1.4347 1.4673 1.0948 1.3986 1.0901 1.3938 1.0938 1.5608 1.1026 1.1013 1.43 1.0956 1.0952 1.106 1.1072 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 23 1 12 10 10 18 9 12 12 13 8 8 11 11 11 15 8 8 15 13 13 14 11 11 19 12 12 20 9 9 9 21 21 27 16 16 20 17 17 19 2 2 2 18 18 31 10 10 14 3 3 4 1 1 1 1 1 1 2 3 5 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 5 6 7 6 7 7 21 35 36 14 18 34 34 22 13 16 16 11 17 17 15 23 23 15 22 22 14 24 24 19 25 25 20 26 26 21 27 28 27 28 28 20 29 29 19 30 30 18 31 32 31 32 32 14 33 33 4 13 13 91.3328 113.7499 108.6595 106.6862 112.2136 120.4093 115.5245 108.116 105.2906 118.1854 117.4275 121.5318 119.6663 118.8427 115.9002 118.0253 126.0746 124.1353 116.2134 119.6512 118.8773 126.9379 114.1848 121.8126 120.3619 117.8251 121.0891 118.4586 120.4523 120.7661 118.9463 120.2875 120.6839 116.9214 122.3946 110.5676 109.131 109.0461 109.7071 109.2828 109.0817 121.085 119.4062 119.5087 119.7884 120.3415 119.87 104.6205 111.5344 110.671 109.3222 110.2902 110.2631 122.1276 121.9449 115.9261 120.2551 115.3696 124.3753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 2 6 7 1 1 1 35 35 14 14 12 12 18 34 10 10 10 34 34 34 9 9 13 13 16 16 12 12 16 16 12 12 13 13 8 8 11 11 11 11 23 23 11 11 15 15 8 8 22 22 8 8 15 15 11 11 25 25 12 12 26 26 9 9 9 27 27 27 28 28 28 16 16 29 1 1 1 1 1 1 2 2 2 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 2 2 2 5 5 5 21 21 21 23 23 12 12 14 14 10 10 18 18 18 18 18 18 22 22 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 23 23 23 23 15 15 15 15 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 21 21 21 36 36 36 18 31 32 4 13 11 17 15 22 22 22 21 27 28 21 27 28 14 33 8 17 8 17 15 23 15 23 19 25 19 25 20 26 20 26 14 24 14 24 3 4 3 4 13 24 13 24 10 33 10 33 20 29 20 29 19 30 19 30 2 31 32 2 31 32 2 31 32 17 30 17 151.6247 -99.4692 37.6082 -24.2361 -139.5474 86.5688 -172.1317 -54.0616 69.0875 -0.02 179.9826 0.0833 -179.8018 -0.0887 179.6773 173.7302 7.1636 -76.4842 162.7596 43.6933 90.3433 -30.4129 -149.4792 178.8583 -0.7044 0.0098 179.8912 -179.9438 -0.0624 -0.097 179.9166 179.8524 -0.1341 0.0739 -179.9757 -179.8745 0.0759 179.8965 0.0016 0.0059 -179.889 0.0951 -179.9622 -179.9167 0.0259 0.1337 -179.8636 -179.8533 0.1494 0.0005 -179.941 -179.7711 0.2873 1.2857 -179.1269 -178.9392 0.6482 -0.029 179.9402 -179.9787 -0.0095 0.0407 -179.921 179.9297 -0.032 -178.1624 62.2697 -59.1241 -57.7499 -177.3177 61.2885 61.8019 -57.7659 -179.1598 -0.0299 179.932 180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2205999999998 AuxInfo=1/0/N:19,20,16,17,18,21,15,22,14,11,13,12,23,9,10,8,3,4,5,6,7,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1,20.1,21.1/rA:36SOOO1OO1O1N2NN2C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;;s8s11;s11;s8;s13s14;s11;s12;s9;s16;s17s19;s2s18;s10s14;s3s4s13;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634542 0.000000 12.570021 11.140462 0.000000 12.836705 11.445401 2.273106 0.000000 1.631282 2.565922 13.592575 13.992995 0.000000 1.451076 2.491145 12.525410 12.913356 2.488409 0.000000 1.451156 2.513262 13.133132 13.157408 2.494641 2.515325 0.000000 8.907061 7.326099 4.919498 5.052740 9.752992 9.332183 9.323057 0.000000 5.086633 3.677076 7.647922 7.779700 6.239307 5.387205 5.511965 4.089482 0.000000 6.272713 4.757731 6.660883 6.795754 7.282767 6.651081 6.694258 2.744968 1.349902 0.000000 11.229103 9.667562 3.230331 3.311967 12.112648 11.547165 11.651371 2.409879 6.267819 4.983097 0.000000 10.220275 8.625478 4.454254 4.574277 11.011943 10.659266 10.633486 1.346468 5.435353 4.091435 1.410680 0.000000 10.985973 9.497394 2.341372 2.392477 12.002897 11.156377 11.414594 2.782424 5.927853 4.787601 1.401437 2.411504 0.000000 8.650395 7.148699 4.362435 4.479260 9.662283 8.900815 9.077045 1.352775 3.604202 2.421446 2.730514 2.316373 2.366515 0.000000 9.735311 8.295157 3.147181 3.224583 10.821643 9.853288 10.164347 2.414310 4.678052 3.659378 2.417719 2.763826 1.387475 1.380133 0.000000 12.570548 10.991412 3.473101 3.514859 13.401845 12.915863 12.990156 3.683387 7.651026 6.348432 1.405213 2.442746 2.449773 4.135345 3.712275 0.000000 10.750232 9.131544 5.522252 5.645300 11.386004 11.321717 11.146532 2.372913 6.277312 4.937520 2.403277 1.392147 3.674655 3.598310 4.155842 2.775320 0.000000 3.946981 2.391935 8.833884 9.105841 4.913948 4.441631 4.525433 4.966479 1.452994 2.372621 7.286142 6.285718 7.115779 4.761465 5.941336 8.623752 6.905917 0.000000 12.985382 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2.786164 4.715223 2.751597 2.871830 7.081445 5.928681 7.109650 4.793545 6.080969 8.303115 6.299001 2.191259 8.533054 7.628814 1.105989 3.952360 8.405644 6.452527 9.194787 5.684009 3.100681 2.501720 9.572573 8.117306 0.000000 3.153063 2.127787 10.247054 9.083827 4.588899 3.694508 3.512648 5.916634 2.742177 3.521272 8.175574 7.207063 7.909062 5.605906 6.705282 9.491734 7.807505 2.204644 9.913205 9.151118 1.107191 4.436628 9.029957 6.788932 10.280271 7.312672 2.546859 3.105924 10.975186 9.738979 1.815841 0.000000 7.479406 6.100283 6.236531 4.744208 8.603962 8.325251 7.262002 3.414593 2.578290 2.127425 4.871273 4.541265 4.036065 2.191665 2.635636 6.297283 5.788410 4.023530 7.204040 6.994114 4.701267 1.108348 4.881300 2.373567 6.813528 5.909801 4.592485 4.488076 8.265495 7.939182 4.589153 4.661397 0.000000 5.868900 4.272198 8.563530 7.093000 6.920135 6.551452 6.112651 4.819277 1.031466 2.095762 6.866287 6.166057 6.269430 4.024023 4.898098 8.292420 7.131330 2.161859 8.987847 8.479581 3.046777 2.558440 7.227831 4.734307 8.947761 6.903279 2.387617 2.984649 10.080602 9.270887 3.467952 2.946681 2.361406 0.000000 13.242040 12.275931 0.996147 2.347507 14.347158 14.260081 12.396816 6.129330 9.165474 8.092589 3.958651 5.399272 3.291111 5.707684 4.388069 3.802815 6.382254 10.479847 5.094284 6.263060 10.890478 6.867410 1.954999 4.449493 2.954196 7.412514 11.252267 10.596015 5.394892 7.241159 10.290802 10.934631 6.803751 9.159984 0.000000 2.303841 2.400719 13.009693 12.389024 1.003176 3.470623 3.204279 7.868998 5.729959 6.158250 10.316415 8.955281 10.600899 8.254976 9.653936 11.390254 8.866696 4.361513 11.287822 10.090130 3.700534 7.448333 11.997730 10.104517 12.397937 7.929662 4.564550 4.034479 12.242174 10.237224 3.892613 4.476478 8.121300 6.462453 13.871772 0.000000 0.4400335 0.0708322 0.0644029 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72911 LenC2= 10620 LenP2D= 32907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1514.36693296647 -1513.83738295565 0.529550010816 -1514.14383575985 -0.306452804197 -1512.35073974940 1.793096010452 -1514.94216517498 -2.591425425581 -1514.76497650175 0.177188673224 -1515.05100307482 -0.286026573066 -1515.07033118676 -0.019328111941 -1515.07227012451 -0.001938937754 -1515.07299267913 -0.000722554619 -1515.07304951419 -0.000056835059 -1515.07307317213 -0.000023657935 -1515.07307802186 -0.000004849733 -1515.07304655930 0.000031462558 -1515.07304572650 0.000000832802 -1515.07304685092 -0.000001124418 -1515.07304694008 -0.000000089161 -1515.07304699334 -0.000000053261 -1515.07304699855 -0.000000005207 -1515.07304699896 -0.000000000413 -1515.07304699901 -0.000000000044 -1515.07304699902 -0.000000000014 -1515.07304700 22 1.511932338411e+03 -7.347004330300e+03 2.425809151992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30286995e+00 -2.33426042e-01 9.84376079e-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 16 8 8 8 8 8 8 7 7 7 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 0.014460943 -0.030594563 0.022107634 0.053543614 -0.062380648 0.028725409 -0.004325042 -0.002096338 0.028720890 0.014445662 0.013787184 -0.025437727 -0.025936960 -0.049813828 0.043695763 -0.025876417 0.133769656 0.083583927 -0.036944644 -0.008942257 -0.161931122 -0.020633716 -0.001730704 -0.000448868 -0.025460584 0.006531156 0.004273846 0.013693697 -0.015238232 -0.005905382 0.022575121 0.008557624 0.001011884 -0.001787240 0.002983373 -0.000943945 -0.017407215 0.015384847 0.002425997 -0.039823150 -0.032175515 -0.004680954 0.025458724 0.019403401 0.001338699 0.019184057 -0.008664416 0.001546672 0.004496589 -0.039725160 0.000531006 -0.008511436 -0.019235056 0.001463093 0.020118501 0.016819500 0.001232931 -0.023620354 -0.014584741 -0.001343727 0.016828846 0.025389890 -0.014749859 0.012162420 0.011203536 0.000857387 0.005643873 -0.003330656 -0.003175224 -0.001622243 0.005362798 0.000010995 0.002231656 0.006630382 -0.000162055 -0.006044488 0.000790650 -0.000453546 -0.001787626 -0.002503802 0.009460480 0.003618720 -0.001697213 -0.003667617 0.006300406 -0.001506426 0.000306034 0.000109754 -0.006198243 -0.000025798 0.002588303 0.002120943 -0.007716264 -0.000665098 0.008444878 0.003733656 -0.000099202 0.002506236 0.000936095 -0.006015356 0.019411969 -0.002855781 0.009171605 0.009361232 -0.000846983 -0.000071718 -0.008041458 -0.001617542 0.161931122 0.027616760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1515.18248064856 -1515.18248834991 -0.000007701352 -1515.18248711112 0.000001238793 -1515.18248843829 -0.000001327175 -1515.18248845906 -0.000000020768 -1515.18248847976 -0.000000020700 -1515.18248848281 -0.000000003053 -1515.18248848294 -0.000000000121 -1515.18248848294 -0.000000000005 -1515.18248848294 -0.000000000004 -1515.18248848 10 1.509144556127e+03 -7.299110380279e+03 2.404471951227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.25286 0.51500 0.24871 0.50780 0.22387 0.51342 0.27377 0.51351 0.27150 0.49352 0.22126 0.46883 0.13943 0.46956 0.13703 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 S O O O O O O N N N 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 1.184359 -0.426841 -0.447655 -0.248404 -0.540310 -0.452361 -0.472815 -0.003325 -0.312804 0.076290 0.278090 -0.105108 0.187543 0.175006 -0.434176 -0.345685 -0.313908 -0.354836 -0.248534 -0.226125 -0.249305 -0.413153 0.124919 0.267337 0.302269 0.272220 0.235274 0.257446 0.231814 0.236283 0.268325 0.212807 0.214998 0.285219 0.391737 0.393408 0.00000 1.91753447e+00 8.28794337e-01 1.32729356e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8739 2.1066 3.3736 6.2908 -159.3791 -130.8056 -148.1671 -16.1155 -28.5779 -1.4651 -13.2618 15.3117 -2.0499 -16.1155 -28.5779 -1.4651 751.9209 6.7256 79.7782 47.0701 67.1962 141.9238 75.2899 33.2175 33.0388 20.4353 -18686.1887 -2438.3110 -944.3205 -716.7962 -1712.1554 -944.2654 -296.7078 -605.6012 -332.0300 -3071.5267 -3120.7854 -572.6850 -248.3044 -325.7702 -211.0419 0 -1515.1824885 6.534E-9 1.786E-5 -9.8598339,11.3838589,-1.524025,-11.9815054,-21.2470051,-1.0892497 C01 [X(C13H13N3O6S1)] 1.9175345 0.8287943 1.3272936 @ -0.000082985 -0.000019008 0.000001207 0.000077531 0.000026710 0.000029959 -0.000013764 -0.000002493 0.000000323 -0.000003714 -0.000007241 -0.000005014 0.000015949 0.000035084 -0.000007569 0.000013286 -0.000026089 -0.000001484 0.000027719 -0.000009209 -0.000020684 0.000009937 -0.000012074 0.000000431 0.000017433 -0.000031290 -0.000017786 -0.000021801 0.000026419 0.000002881 0.000020344 0.000004241 -0.000010704 -0.000024096 0.000007221 0.000002394 -0.000019852 0.000003844 0.000009190 0.000005755 0.000019629 -0.000002200 -0.000001553 -0.000011768 -0.000005994 -0.000001226 -0.000000474 0.000009364 0.000003577 -0.000007894 0.000003262 0.000025944 0.000027284 0.000011947 0.000008072 0.000004762 -0.000000946 -0.000008986 -0.000003405 0.000009101 -0.000073551 -0.000034474 -0.000001093 0.000004901 -0.000005283 0.000008626 0.000023798 0.000014483 -0.000015187 -0.000002814 0.000003030 -0.000006968 0.000002583 -0.000000835 -0.000001278 -0.000000816 0.000000046 0.000003782 -0.000010197 -0.000000651 0.000001305 -0.000000349 -0.000002210 0.000004302 0.000001853 -0.000001863 0.000007379 0.000000177 -0.000001158 0.000004712 0.000008849 0.000001218 0.000000709 0.000004193 0.000004264 -0.000002604 -0.000000916 0.000003808 -0.000004729 -0.000001763 -0.000001875 -0.000004340 -0.000000105 -0.000001838 -0.000007359 -0.000003412 -0.000000913 0.000005064 326.2205999999998 AuxInfo=1/0/N:19,20,16,17,18,21,15,22,14,11,13,12,23,9,10,8,3,4,5,6,7,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1,20.1,21.1/rA:36SOOO1OO1O1N2NN2C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;;s8s11;s11;s8;s13s14;s11;s12;s9;s16;s17s19;s2s18;s10s14;s3s4s13;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000033789 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H13N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2205999999998 0 1 AuxInfo=1/0/N:19,20,16,17,18,21,15,22,14,11,13,12,23,9,10,8,3,4,5,6,7,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1,20.1,21.1/rA:36SOOO1OO1O1N2NN2C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;;s8s11;s11;s8;s13s14;s11;s12;s9;s16;s17s19;s2s18;s10s14;s3s4s13;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30413.inp" -scrdir="/scratch/" chk=000033789-Freq.chk nprocshared=8 mem=31GB #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 000033789 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 32 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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| 0.000177 0.000035 0.102412 0.027966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.684519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1870.3113698561 264 616 264 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2205999999998 AuxInfo=1/0/N:19,20,16,17,18,21,15,22,14,11,13,12,23,9,10,8,3,4,5,6,7,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1,20.1,21.1/rA:36SOOO1OO1O1N2NN2C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;;s8s11;s11;s8;s13s14;s11;s12;s9;s16;s17s19;s2s18;s10s14;s3s4s13;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.906121 0.000000 12.442789 11.494800 0.000000 11.674594 10.572271 2.305084 0.000000 1.826216 2.670261 13.497154 12.854883 0.000000 1.599905 2.940991 13.516575 12.579770 2.751839 0.000000 1.608947 2.860846 11.573306 11.024655 2.854028 2.784664 0.000000 7.633434 6.616261 5.216977 5.096861 8.435481 8.921771 6.895648 0.000000 5.335810 3.703800 8.480669 7.254688 6.261460 6.234906 5.494289 4.219236 0.000000 5.819495 4.392335 7.341283 6.363569 6.722812 6.913802 5.618293 2.856963 1.363013 0.000000 9.971674 9.071230 2.972353 3.782123 10.844852 11.210874 9.068845 2.511898 6.476182 5.161631 0.000000 8.749091 7.868708 4.421730 4.903668 9.508869 10.070722 7.858645 1.381409 5.598151 4.236893 1.461392 0.000000 10.095172 9.072265 2.451251 2.439699 11.110162 11.204883 9.320363 2.874292 6.088298 4.905130 1.449687 2.467398 0.000000 7.821606 6.658945 4.916329 4.227138 8.791594 8.952014 7.235867 1.357466 3.681264 2.441918 2.842665 2.349985 2.469568 0.000000 9.099293 7.961647 3.690427 2.793013 10.160903 10.141582 8.478104 2.440131 4.793751 3.710525 2.455189 2.766220 1.401443 1.434672 0.000000 11.097851 10.304688 2.847466 4.449404 11.911628 12.375653 10.088200 3.777243 7.872883 6.540481 1.432983 2.481335 2.569341 4.269753 3.809554 0.000000 8.861055 8.150302 5.386113 6.222459 9.427995 10.285265 7.864187 2.391291 6.421319 5.078438 2.503860 1.434880 3.791179 3.636714 4.200555 2.844612 0.000000 4.193443 2.397260 9.745760 8.651257 4.922647 5.144984 4.633203 5.087171 1.456797 2.410255 7.513308 6.450217 7.313370 4.850206 6.092037 8.853087 7.026397 0.000000 11.150982 10.482395 4.180855 5.843091 11.814400 12.513802 10.060698 4.215209 8.434067 7.072140 2.461708 2.836450 3.826983 5.051845 4.911666 1.398618 2.442954 9.238988 0.000000 10.099687 9.486987 5.296278 6.613946 10.631673 11.528143 9.012971 3.679813 7.798514 6.447891 2.869991 2.458170 4.315747 4.805230 5.077944 2.463021 1.393776 8.419639 1.430041 0.000000 2.863326 1.467751 10.138113 9.143678 4.000579 3.829884 3.194047 5.446270 2.481113 3.115310 7.842846 6.739961 7.732257 5.337216 6.583559 9.128042 7.204788 1.560790 9.435797 8.564597 0.000000 6.951867 5.616718 6.169540 5.056162 7.973915 7.967507 6.619569 2.451360 2.311547 1.321814 4.309060 3.706716 3.784547 1.467283 2.485234 5.737007 4.842006 3.623109 6.485073 6.115254 4.252215 0.000000 11.387428 10.354993 1.400710 1.256266 12.484130 12.409404 10.626176 4.364187 7.211170 6.144669 2.638349 3.904847 1.499099 3.786515 2.435721 3.194616 5.132013 8.526827 4.590111 5.408831 8.967534 4.912495 0.000000 9.437383 8.233517 3.961557 2.392290 10.585689 10.351814 8.930037 3.422960 4.862500 4.018030 3.444299 3.860827 2.150587 2.202072 1.094839 4.709246 5.294835 6.264114 5.902552 6.154953 6.812473 2.697760 2.569427 0.000000 12.027806 11.217501 2.103494 4.113530 12.906682 13.256435 11.020156 4.677947 8.622638 7.326580 2.180290 3.470277 2.822606 4.951161 4.204800 1.090053 3.934627 9.690627 2.163827 3.451061 9.988379 6.397892 2.893770 4.931622 0.000000 8.074150 7.411743 6.417808 7.066135 8.509114 9.555088 7.102104 2.553999 6.084622 4.809643 3.475668 2.162523 4.629449 3.909341 4.776812 3.937742 1.093805 6.479961 3.452981 2.184613 6.604958 4.865748 6.048268 5.845254 5.027793 0.000000 4.478056 2.612524 10.564128 9.315104 5.097903 5.174372 5.234896 6.079708 2.095393 3.307361 8.460135 7.452303 8.160844 5.726660 6.881159 9.823563 8.070952 1.102553 10.257302 9.464216 2.193689 4.399558 9.298613 6.926154 10.628104 7.534492 0.000000 4.400879 2.639940 9.806923 8.911440 4.769588 5.569063 4.773560 4.902779 2.093390 2.588313 7.386753 6.209204 7.361273 4.910046 6.245258 8.660749 6.615412 1.101318 8.916520 7.993845 2.187292 3.884620 8.662531 6.563944 9.559307 5.966372 1.795118 0.000000 12.126221 11.517948 4.588322 6.513717 12.758646 13.496241 10.986304 5.310403 9.529451 8.167358 3.450280 3.932071 4.722214 6.129502 5.901948 2.159020 3.430170 10.322041 1.095643 2.188364 10.495434 7.570849 5.261996 6.848391 2.486370 4.358363 11.344055 9.979756 0.000000 10.378191 9.882042 6.295255 7.699707 10.772700 11.849642 9.247377 4.554787 8.521618 7.198837 3.965073 3.453595 5.410914 5.767695 6.142040 3.448037 2.164338 9.002763 2.191938 1.095224 9.084356 7.005966 6.485632 7.226052 4.346554 2.533128 10.056044 8.491924 2.515168 0.000000 3.033681 2.137573 9.495244 8.704622 4.188698 4.231320 2.786164 4.715222 2.751596 2.871830 7.081445 5.928680 7.109650 4.793544 6.080968 8.303115 6.299001 2.191259 8.533053 7.628814 1.105989 3.952359 8.405643 6.452527 9.194786 5.684008 3.100680 2.501719 9.572572 8.117305 0.000000 3.153062 2.127787 10.247054 9.083827 4.588899 3.694508 3.512647 5.916634 2.742178 3.521273 8.175575 7.207063 7.909063 5.605906 6.705283 9.491734 7.807506 2.204643 9.913205 9.151118 1.107191 4.436628 9.029958 6.788933 10.280271 7.312672 2.546859 3.105924 10.975186 9.738979 1.815841 0.000000 7.479406 6.100283 6.236531 4.744208 8.603962 8.325251 7.262001 3.414593 2.578290 2.127425 4.871273 4.541265 4.036065 2.191665 2.635636 6.297284 5.788410 4.023530 7.204041 6.994115 4.701268 1.108349 4.881301 2.373568 6.813528 5.909801 4.592484 4.488076 8.265496 7.939182 4.589152 4.661397 0.000000 5.868900 4.272198 8.563529 7.093000 6.920134 6.551452 6.112651 4.819276 1.031466 2.095762 6.866288 6.166056 6.269430 4.024023 4.898098 8.292421 7.131330 2.161858 8.987846 8.479581 3.046778 2.558439 7.227831 4.734308 8.947760 6.903279 2.387616 2.984649 10.080602 9.270886 3.467952 2.946681 2.361406 0.000000 13.242040 12.275931 0.996148 2.347507 14.347158 14.260081 12.396816 6.129330 9.165474 8.092589 3.958650 5.399272 3.291111 5.707684 4.388069 3.802816 6.382254 10.479847 5.094284 6.263060 10.890479 6.867410 1.954999 4.449492 2.954196 7.412514 11.252266 10.596015 5.394893 7.241159 10.290801 10.934631 6.803751 9.159983 0.000000 2.303841 2.400719 13.009692 12.389024 1.003176 3.470623 3.204279 7.868998 5.729959 6.158250 10.316416 8.955280 10.600899 8.254975 9.653936 11.390254 8.866696 4.361513 11.287822 10.090130 3.700534 7.448333 11.997730 10.104518 12.397937 7.929662 4.564550 4.034479 12.242174 10.237224 3.892613 4.476478 8.121300 6.462453 13.871772 0.000000 C13H13N3O6S 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 0 326.2205999999998 AuxInfo=1/0/N:19,20,16,17,18,21,15,22,14,11,13,12,23,9,10,8,3,4,5,6,7,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1,20.1,21.1/rA:36SOOO1OO1O1N2NN2C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;;s8s11;s11;s8;s13s14;s11;s12;s9;s16;s17s19;s2s18;s10s14;s3s4s13;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4400335 0.0708322 0.0644029 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= 14196 NPrTT= 72911 LenC2= 10620 LenP2D= 32907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1514.43135255841 -1513.38937440911 1.041978149302 -1498.74310297644 14.646271432672 -1514.28744813869 -15.544345162255 -1512.76295023370 1.524497904991 -1515.15285683812 -2.389906604419 -1515.07742561585 0.075431222270 -1515.13830490066 -0.060879284815 -1515.18056002788 -0.042255127215 -1515.18191736325 -0.001357335374 -1515.18214497097 -0.000227607713 -1515.18240807782 -0.000263106856 -1515.18245275304 -0.000044675219 -1515.18245665170 -0.000003898659 -1515.18251248493 -0.000055833235 -1515.18251034501 0.000002139925 -1515.18251294444 -0.000002599430 -1515.18251277021 0.000000174230 -1515.18251297199 -0.000000201783 -1515.18251299756 -0.000000025563 -1515.18251299985 -0.000000002292 -1515.18251300005 -0.000000000202 -1515.18251300006 -0.000000000012 -1515.18251300016 -0.000000000095 -1515.18251300 24 1.509144418765e+03 -7.299109891461e+03 2.404471589840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354208. IVT= 231838 IEndB= 231838 NGot= 4160749568 MDV= 3548700041 LenX= 3548700041 LenY= 3548629904 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133320. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.39D+03 5.74D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 6.31D+02 6.74D+00. 108 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.69D+00 2.33D-01. 108 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.73D-03 1.03D-02. 97 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.80D-06 1.20D-04. 23 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.79D-10 1.34D-06. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.25D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 555 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 564.851 12.649 271.967 2.616 -4.756 131.326 1150.856 18.589 674.000 -0.603 6.866 291.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2160.600S Tue May 2 13:40:32 2017 -88.34544 -18.82921 -18.82884 -18.82680 -18.81497 -18.81430 -18.78069 -14.07759 -14.06217 -14.01025 -10.05732 -9.97786 -9.96930 -9.96602 -9.95742 -9.95698 -9.95071 -9.94440 -9.93599 -9.92244 -9.92192 -9.91608 -9.91606 -7.93456 -5.95418 -5.95354 -5.95189 -1.03731 -1.03491 -0.96180 -0.95098 -0.94840 -0.94544 -0.92935 -0.88344 -0.80230 -0.78296 -0.76370 -0.71411 -0.68960 -0.68433 -0.64788 -0.63940 -0.61654 -0.58442 -0.58206 -0.57222 -0.54789 -0.52086 -0.50559 -0.50208 -0.48550 -0.48132 -0.45951 -0.45204 -0.44133 -0.43743 -0.43054 -0.42610 -0.42240 -0.41830 -0.41467 -0.39333 -0.39266 -0.38762 -0.38005 -0.37877 -0.36783 -0.36059 -0.35804 -0.35379 -0.32656 -0.32005 -0.31503 -0.30631 -0.30234 -0.29725 -0.29358 -0.28648 -0.28566 -0.27307 -0.26557 -0.25687 -0.25205 -0.25098 -0.22657 -0.21500 -0.20325 -0.16748 -0.12631 -0.11114 -0.08531 -0.05811 -0.04382 -0.03868 0.00776 0.01279 0.01982 0.02516 0.03637 0.04241 0.06546 0.07499 0.09595 0.09711 0.10092 0.11035 0.12097 0.12194 0.12825 0.13477 0.14135 0.14976 0.15423 0.16191 0.17095 0.17469 0.18258 0.19598 0.19897 0.20637 0.21363 0.22467 0.23574 0.23640 0.24071 0.25448 0.25864 0.26292 0.26527 0.27211 0.28162 0.28531 0.29310 0.30417 0.30891 0.31994 0.32781 0.32937 0.33438 0.34131 0.34560 0.35212 0.35607 0.36200 0.36702 0.38066 0.38319 0.39181 0.39463 0.39940 0.41117 0.41460 0.41932 0.43177 0.43362 0.44490 0.44834 0.46148 0.46674 0.46702 0.47342 0.48357 0.50118 0.51547 0.52616 0.53721 0.54662 0.56261 0.56699 0.57881 0.58037 0.58804 0.59539 0.60555 0.60912 0.61742 0.62318 0.62843 0.64128 0.64568 0.64786 0.67494 0.68148 0.68857 0.70710 0.71216 0.72647 0.73489 0.74207 0.74558 0.75328 0.76496 0.77875 0.78543 0.80441 0.82654 0.82850 0.84093 0.84296 0.84948 0.87192 0.88691 0.91917 0.93006 0.93589 0.94953 0.96750 0.97743 0.99072 0.99489 1.00532 1.02922 1.04329 1.04641 1.06727 1.08446 1.10403 1.13215 1.14957 1.16464 1.18257 1.20161 1.25130 1.26731 1.29993 1.32202 1.35777 1.37069 1.38943 1.43034 1.43079 1.48568 1.51772 1.58168 1.68806 1.72351 4.98438 4.98986 5.03099 7.07812 22.24757 22.45202 22.45568 22.46897 22.53652 22.56434 22.56842 22.60290 22.62774 22.67363 22.69400 22.74608 22.76551 31.37558 31.49363 31.55299 41.33711 41.36215 41.37817 41.44839 41.47522 41.52907 191.27339 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 S O O O O O O N N N 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 1.184413 -0.426856 -0.447644 -0.248387 -0.540340 -0.452364 -0.472829 -0.003302 -0.312754 0.076334 0.278204 -0.105171 0.187427 0.175078 -0.434201 -0.345733 -0.313887 -0.354840 -0.248542 -0.226140 -0.249317 -0.413206 0.124887 0.267335 0.302302 0.272214 0.235281 0.257446 0.231809 0.236293 0.268338 0.212807 0.215002 0.285208 0.391731 0.393408 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 22 23 S O O O O O O N N N C C C C C C C C C C C C C 1.184413 -0.426856 -0.055913 -0.248387 -0.146932 -0.452364 -0.472829 -0.003302 -0.027546 0.076334 0.278204 -0.105171 0.187427 0.175078 -0.166866 -0.043431 -0.041673 0.137887 -0.016733 0.010153 0.231828 -0.198204 0.124887 0.00000 2.07282173e+00 -9.42506338e-01 -9.69578411e-01 5.64851363e+02 1.26487503e+01 2.71967255e+02 2.61562968e+00 -4.75572698e+00 1.31326288e+02 -3.3425 -1.9310 -0.0017 -0.0007 0.0016 4.4986 10.5748 14.0184 15.9422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8829 13.9388 15.8477 30.8615 40.5407 56.1263 80.0407 86.0567 97.4528 99.8609 136.0713 159.3931 169.8683 191.6216 201.3873 210.0835 214.6740 246.5492 269.1845 287.6803 301.4063 324.4744 336.8140 339.7563 357.8936 389.4732 408.4126 418.1365 471.5812 497.7435 499.7658 525.7765 538.3274 540.8586 560.7114 585.0338 601.8786 610.6387 633.3234 685.0357 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