Gaussian 09 GINC-KIMIK2028 CBGUSER 000294230 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.16749999999985 0 1 AuxInfo=1/0/N:18,20,17,13,12,21,11,19,14,10,16,9,8,15,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;s6;s16;s17;s7s16;s18;s6s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23493.inp" -scrdir="/scratch/" chk=000294230.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294230 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 16 16 16 16 14 14 14 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 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 12.0000000 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 2 2 2 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 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 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 16 16 17 17 18 18 19 20 20 21 8 14 9 14 7 15 15 10 15 27 16 21 19 9 11 12 11 13 22 13 23 24 25 26 17 19 18 28 20 29 30 21 31 32 1.3833 1.4693 1.3923 1.4637 1.4088 1.4302 1.1961 1.4309 1.4047 1.0242 1.3625 1.3551 1.2996 1.4284 1.3746 1.3758 1.4218 1.4044 1.0944 1.4117 1.0871 1.0879 1.0978 1.0978 1.4118 1.4846 1.3976 1.0872 1.3966 1.0906 1.1062 1.4063 1.0875 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 10 10 15 16 3 1 1 9 2 2 8 5 5 11 8 8 10 9 9 13 10 10 12 1 1 1 2 2 25 3 3 4 6 6 17 16 16 18 17 17 20 7 7 16 18 18 21 6 6 20 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 15 15 27 27 21 19 9 11 11 8 12 12 11 13 13 10 22 22 13 23 23 12 24 24 2 25 26 25 26 26 4 5 5 17 19 19 18 28 28 20 29 29 16 30 30 21 31 31 20 32 32 106.1395 105.849 110.9397 124.6076 117.1571 118.2353 118.2829 109.3877 109.9052 127.5418 122.553 109.9711 128.1092 121.9197 120.8322 116.9529 122.2149 115.4829 122.1533 122.3638 116.5466 122.1994 121.2539 121.283 120.6843 118.0327 108.1352 107.6736 107.6739 108.0326 108.032 117.008 126.7342 103.1929 130.0729 122.2132 119.4097 118.3772 118.6138 121.011 120.3752 119.5767 120.0624 120.3608 121.6286 123.8736 114.4978 118.4795 121.0335 120.487 122.8338 115.6989 121.4673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 14 14 9 9 9 15 7 7 15 15 27 27 10 10 27 27 21 21 16 16 3 3 1 1 11 11 1 1 9 9 2 2 8 8 5 5 13 13 5 5 11 11 9 9 23 23 6 6 19 19 6 6 17 17 16 16 28 28 17 17 29 29 18 18 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 8 8 14 14 14 9 9 14 14 14 7 15 15 10 10 10 10 15 15 15 15 16 16 21 21 19 19 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 9 11 2 25 26 8 12 1 25 26 19 4 5 11 13 11 13 3 4 3 4 17 19 20 32 16 30 2 12 2 12 10 22 10 22 13 23 13 23 8 22 8 22 12 24 12 24 10 24 10 24 18 28 18 28 7 30 7 30 20 29 20 29 21 31 21 31 6 32 6 32 -0.0038 179.9961 0.0068 -116.4957 116.5089 0.005 -179.9952 -0.0072 116.2623 -116.2768 179.9939 -0.0272 179.9895 0.0322 -179.9714 -179.9897 0.0067 179.9641 -0.0185 -0.0137 -179.9963 0.0002 -180.0 0.0 180.0 -179.9998 -0.0019 -0.0008 179.9994 179.9993 -0.0005 179.9997 0.0005 -0.0004 -179.9996 -179.9982 0.0001 0.0016 179.9999 179.9963 -0.0045 0.0001 179.9993 -179.9952 0.004 0.0011 -179.9996 -0.0019 179.9988 179.9998 0.0005 -0.0003 -179.9998 179.9999 0.0004 0.0151 -179.983 -179.9851 0.0168 0.0002 -179.9999 179.9997 -0.0004 0.0 -180.0 -180.0 0.0001 -0.0001 179.9999 179.9999 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 8260 LenP2D= 26537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.83D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00969 0.01005 0.01179 0.01284 0.01296 0.01454 0.01629 0.01654 0.01694 0.01723 0.01805 0.01939 0.01984 0.02001 0.02015 0.02034 0.02036 0.02061 0.02089 0.02104 0.02127 0.02138 0.02195 0.02200 0.02248 0.03011 0.06802 0.07324 0.09845 0.11343 0.11830 0.13585 0.15233 0.16000 0.16000 0.16000 0.16001 0.16005 0.16007 0.16029 0.16852 0.21604 0.22011 0.22052 0.22453 0.22533 0.23586 0.23803 0.24408 0.24675 0.24805 0.25000 0.25005 0.25262 0.26497 0.27853 0.32310 0.33061 0.33916 0.33924 0.33928 0.34018 0.34280 0.34763 0.35068 0.35119 0.35151 0.35273 0.35503 0.37360 0.38107 0.38867 0.40682 0.40822 0.42122 0.43230 0.43723 0.43945 0.44265 0.44771 0.45538 0.45829 0.47370 0.48202 0.49749 0.51091 0.51915 0.53087 0.68728 0.96708 RFO step: Lambda=-5.04777877D-07. 1 2 0.00035211 0.00000012 0.00000066 0.00000065 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 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 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 2.67538 2.81157 2.68075 2.81242 2.78641 2.74305 2.34487 2.69142 2.61462 1.93168 2.59803 2.56752 2.48747 2.66491 2.63438 2.63760 2.69828 2.68506 2.06091 2.68098 2.06433 2.07116 2.08561 2.08560 2.68922 2.78637 2.66684 2.07026 2.66907 2.06887 2.08199 2.68011 2.06782 2.07177 1.84475 1.83812 1.95576 2.22336 2.04467 2.01515 2.05120 1.86668 1.92607 2.20736 2.14976 1.93323 2.23325 2.11670 2.12542 2.04286 2.11490 2.02411 2.14001 2.11906 2.04326 2.12138 2.11854 2.11764 2.08939 2.07615 1.88261 1.90100 1.90100 1.90253 1.90253 1.97216 2.20108 1.82579 2.25631 2.13618 2.08288 2.06413 2.07921 2.09636 2.10762 2.07307 2.10221 2.10790 2.12441 2.11929 2.03949 2.06545 2.11886 2.09887 2.16125 2.01710 2.10483 -0.00010 3.14151 0.00016 -2.06243 2.06275 0.00010 -3.14152 -0.00016 2.06144 -2.06176 3.14151 -0.00035 -3.14153 0.00008 -3.14152 -3.14156 0.00003 3.14131 0.00014 -0.00024 -3.14141 0.00000 -3.14159 0.00000 -3.14159 3.14157 -0.00003 0.00000 -3.14157 3.14157 0.00000 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00002 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00008 0.00004 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0.00001 -0.00007 0.00006 0.00000 0.00000 0.00000 -0.00012 0.00013 0.00000 0.00000 0.00000 0.00011 -0.00011 -0.00001 0.00007 -0.00013 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00009 0.00012 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00010 0.00004 -0.00002 0.00022 0.00025 -0.00050 0.00018 -0.00030 0.00026 -0.00001 -0.00007 0.00001 -0.00008 -0.00004 -0.00006 -0.00006 -0.00001 -0.00011 0.00004 0.00007 0.00005 0.00006 0.00008 0.00008 -0.00001 0.00011 0.00007 0.00004 0.00007 0.00002 -0.00005 0.00004 0.00003 -0.00001 0.00022 0.00014 0.00021 0.00009 0.00001 -0.00010 -0.00005 0.00027 -0.00003 0.00002 0.00002 -0.00004 0.00015 -0.00011 -0.00010 0.00019 -0.00010 0.00010 -0.00007 -0.00004 0.00010 0.00014 -0.00023 -0.00001 0.00019 -0.00018 -0.00029 0.00028 0.00028 0.00011 0.00011 -0.00048 0.00007 0.00039 -0.00046 0.00009 0.00011 -0.00020 -0.00003 0.00013 -0.00010 -0.00002 -0.00001 0.00003 0.00000 0.00011 -0.00011 -0.00002 -0.00007 0.00009 0.00004 0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00011 0.00013 0.00001 0.00000 -0.00001 0.00022 -0.00024 0.00005 0.00006 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00004 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00006 -0.00013 0.00029 0.00003 -0.00067 0.00009 -0.00030 0.00034 -0.00010 -0.00009 0.00005 -0.00025 0.00034 0.00003 0.00000 0.00010 -0.00010 0.00001 0.00032 0.00013 0.00016 0.00011 0.00010 0.00011 0.00022 0.00026 0.00014 0.00024 0.00009 -0.00002 0.00020 0.00012 -0.00005 0.00017 0.00011 0.00034 0.00000 0.00004 -0.00004 -0.00001 0.00016 -0.00001 0.00007 -0.00006 -0.00008 0.00024 -0.00016 -0.00011 0.00022 -0.00011 0.00019 -0.00014 -0.00005 0.00013 0.00017 -0.00030 0.00000 0.00023 -0.00023 -0.00019 0.00030 0.00030 0.00015 0.00015 -0.00071 0.00049 0.00011 -0.00060 0.00013 0.00012 -0.00024 -0.00008 0.00021 -0.00013 -0.00002 -0.00002 0.00003 -0.00008 0.00031 -0.00024 -0.00007 -0.00008 0.00015 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00023 0.00025 0.00001 0.00001 -0.00001 0.00033 -0.00035 0.00004 0.00013 -0.00012 -0.00002 -0.00003 0.00000 -0.00001 0.00014 -0.00013 0.00011 -0.00015 0.00000 -0.00001 0.00000 0.00000 -0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.67514 2.81163 2.68062 2.81271 2.78645 2.74238 2.34495 2.69112 2.61496 1.93158 2.59794 2.56757 2.48723 2.66525 2.63441 2.63760 2.69838 2.68497 2.06091 2.68130 2.06446 2.07132 2.08572 2.08571 2.68933 2.78658 2.66710 2.07041 2.66931 2.06896 2.08197 2.68032 2.06794 2.07172 1.84492 1.83822 1.95610 2.22337 2.04471 2.01511 2.05120 1.86684 1.92606 2.20743 2.14970 1.93315 2.23349 2.11654 2.12531 2.04308 2.11480 2.02430 2.13987 2.11901 2.04339 2.12155 2.11824 2.11764 2.08963 2.07592 1.88242 1.90130 1.90130 1.90269 1.90269 1.97145 2.20157 1.82590 2.25571 2.13631 2.08300 2.06388 2.07913 2.09657 2.10749 2.07306 2.10220 2.10793 2.12433 2.11960 2.03925 2.06539 2.11878 2.09902 2.16130 2.01705 2.10484 -0.00011 3.14151 0.00017 -2.06266 2.06300 0.00011 -3.14151 -0.00017 2.06177 -2.06211 3.14155 -0.00022 3.14153 0.00005 -3.14155 -3.14156 0.00002 3.14144 0.00001 -0.00013 -3.14156 0.00000 3.14159 0.00000 -3.14159 3.14154 -0.00003 0.00000 -3.14157 3.14157 0.00000 3.14157 -0.00002 0.00000 -3.14159 -3.14156 0.00002 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14157 3.14159 -0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000044 0.001522 0.000352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.490058e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 16 16 17 17 18 18 19 20 20 21 8 14 9 14 7 15 15 10 15 27 16 21 19 9 11 12 11 13 22 13 23 24 25 26 17 19 18 28 20 29 30 21 31 32 1.4158 1.4878 1.4186 1.4883 1.4745 1.4516 1.2408 1.4242 1.3836 1.0222 1.3748 1.3587 1.3163 1.4102 1.3941 1.3958 1.4279 1.4209 1.0906 1.4187 1.0924 1.096 1.1037 1.1037 1.4231 1.4745 1.4112 1.0955 1.4124 1.0948 1.1017 1.4183 1.0942 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 9 7 10 10 15 16 3 1 1 9 2 2 8 5 5 11 8 8 10 9 9 13 10 10 12 1 1 1 2 2 25 3 3 4 6 6 17 16 16 18 17 17 20 7 7 16 18 18 21 6 6 20 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 15 15 27 27 21 19 9 11 11 8 12 12 11 13 13 10 22 22 13 23 23 12 24 24 2 25 26 25 26 26 4 5 5 17 19 19 18 28 28 20 29 29 16 30 30 21 31 31 20 32 32 105.6962 105.3164 112.0568 127.3894 117.151 115.4596 117.5254 106.9529 110.3559 126.4722 123.1719 110.7661 127.9559 121.2779 121.7776 117.0473 121.1751 115.973 122.6138 121.4132 117.0703 121.5461 121.3836 121.3318 119.7135 118.9547 107.8654 108.9191 108.9191 109.0072 109.0071 112.9964 126.1126 104.6102 129.2772 122.3941 119.3402 118.2657 119.1297 120.1125 120.7577 118.7783 120.4479 120.7738 121.7198 121.4263 116.8539 118.3417 121.4019 120.2563 123.8307 115.5713 120.598 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 14 14 8 8 8 14 14 9 9 9 15 7 7 15 15 27 27 10 10 27 27 21 21 16 16 3 3 1 1 11 11 1 1 9 9 2 2 8 8 5 5 13 13 5 5 11 11 9 9 23 23 6 6 19 19 6 6 17 17 16 16 28 28 17 17 29 29 18 18 31 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 8 8 14 14 14 9 9 14 14 14 7 15 15 10 10 10 10 15 15 15 15 16 16 21 21 19 19 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 9 11 2 25 26 8 12 1 25 26 19 4 5 11 13 11 13 3 4 3 4 17 19 20 32 16 30 2 12 2 12 10 22 10 22 13 23 13 23 8 22 8 22 12 24 12 24 10 24 10 24 18 28 18 28 7 30 7 30 20 29 20 29 21 31 21 31 6 32 6 -0.0057 179.9954 0.0092 -118.1684 118.1866 0.0059 -179.9956 -0.0093 118.1118 -118.1302 179.9954 -0.0201 180.0035 0.0044 -179.9959 -179.9981 0.0016 179.9835 0.0081 -0.014 -179.9894 0.0 180.0001 0.0 -179.9999 179.9987 -0.0017 -0.0002 -179.9988 179.9988 0.0001 179.9988 -0.0013 0.0 -180.0001 -179.9985 0.0013 -0.0001 179.9996 179.9996 -0.0004 -0.0001 179.9999 -179.9995 0.0006 0.0002 180.0003 -0.0001 -180.0002 -179.9998 0.0001 -0.0001 179.9999 -180.0002 -0.0002 -0.0005 179.9999 179.9996 0.0 0.0001 -180.0 -179.9999 0.0 0.0 -180.0 -180.0 0.0 -0.0001 179.9999 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.16749999999985 AuxInfo=1/0/N:18,20,17,13,12,21,11,19,14,10,16,9,8,15,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;s6;s16;s17;s7s16;s18;s6s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374894 0.000000 6.761199 7.717991 0.000000 4.955645 6.471350 2.350008 0.000000 4.941066 5.562439 2.221647 2.359452 0.000000 9.895185 11.418617 4.228982 4.978082 6.323802 0.000000 7.560385 8.802141 1.408789 2.673065 3.504607 2.836340 0.000000 1.383304 2.310271 5.676044 4.190587 3.693535 9.161865 6.632205 0.000000 2.301996 1.392339 6.362431 5.284910 4.184949 10.167812 7.492253 1.428367 0.000000 3.697364 4.131576 3.616144 2.998852 1.430863 7.571486 4.810320 2.364920 2.756045 0.000000 2.473934 3.616036 4.328837 2.856997 2.480795 7.807719 5.257634 1.374597 2.458192 1.421822 0.000000 3.604577 2.489151 5.948028 5.395627 3.731208 10.011870 7.221548 2.451756 1.375797 2.454469 2.895448 0.000000 4.128856 3.711658 4.600934 4.379895 2.416900 8.740351 5.919984 2.762419 2.371056 1.404413 2.474460 1.411734 0.000000 1.469314 1.463701 7.952457 6.322945 5.959522 11.292094 8.863118 2.280876 2.279074 4.584491 3.629062 3.630261 4.590012 0.000000 5.352467 6.464879 1.430225 1.196099 1.404684 5.061235 2.338890 4.326452 5.154526 2.510692 2.958085 4.957929 3.742722 6.585852 0.000000 9.955064 11.232548 3.633857 5.011217 5.847997 1.362476 2.432431 9.061670 9.914714 7.207165 7.687155 9.578816 8.233962 11.281890 4.767688 0.000000 11.243234 12.394149 4.686106 6.334878 6.896130 2.429048 3.683186 10.284540 11.046666 8.302125 8.913096 10.593371 9.210376 12.533419 5.959002 1.411796 0.000000 12.364208 13.637074 5.976195 7.412995 8.197428 2.808376 4.845245 11.476736 12.308932 9.583107 10.102152 11.915882 10.545693 13.697176 7.174029 2.415830 1.397578 0.000000 8.794855 9.906786 2.211150 3.961324 4.431652 2.459075 1.299599 7.803538 8.562546 5.824151 6.434783 8.151493 6.788338 10.060521 3.477208 1.484633 2.487900 3.765961 0.000000 12.318522 13.798787 6.362083 7.389628 8.552303 2.424903 5.059811 11.561207 12.522371 9.868667 10.198811 12.278559 10.957793 13.710088 7.376571 2.763171 2.414692 1.396646 4.247722 0.000000 11.120873 12.720435 5.577895 6.256314 7.678217 1.355052 4.190337 10.446888 11.488404 8.916065 9.104818 11.360360 10.094497 12.538668 6.405419 2.332828 2.757123 2.408589 3.695339 1.406265 0.000000 2.805118 4.474611 4.104873 2.150757 2.757852 7.108359 4.773161 2.165313 3.459512 2.210276 1.094442 3.989883 3.472863 4.183971 2.674968 7.153145 8.454988 9.560160 6.029627 9.527728 8.358813 0.000000 4.462247 2.819831 6.777915 6.426544 4.599780 10.922052 8.103351 3.448485 2.160643 3.442655 3.982499 1.087052 2.183371 4.186141 5.902849 10.407729 11.350085 12.699538 8.952954 13.138247 12.275713 5.076936 0.000000 5.215399 4.618099 4.574954 4.893232 2.630174 8.801432 5.967895 3.850296 3.352832 2.171463 3.458081 2.149446 1.087899 5.615490 4.034851 8.137170 8.979146 10.351545 6.657742 10.896291 10.152284 4.372260 2.487212 0.000000 2.084115 2.083864 8.538918 6.861795 6.584972 11.789061 9.414634 2.980527 2.981620 5.235547 4.262905 4.268651 5.242439 1.097826 7.170332 11.816034 13.078356 14.223250 10.619842 14.204765 13.016118 4.742136 4.752228 6.247409 0.000000 2.084117 2.083856 8.538864 6.861709 6.585157 11.788791 9.414519 2.980624 2.981720 5.235699 4.263032 4.268786 5.242590 1.097823 7.170360 11.815803 13.078125 14.222984 10.619661 14.204466 13.015817 4.742246 4.752351 6.247566 1.872179 0.000000 5.786268 6.098043 2.269218 3.221072 1.024211 6.496935 3.675049 4.470073 4.706197 2.105751 3.383439 3.967888 2.557682 6.678621 2.093662 5.815157 6.697210 8.055608 4.338233 8.573070 7.843392 3.770681 4.655523 2.323545 7.308241 7.308473 0.000000 11.452159 12.409117 4.723572 6.664364 6.849989 3.409683 4.000230 10.399341 11.034912 8.279552 9.046925 10.453375 9.047640 12.674127 6.102105 2.181019 1.087228 2.161476 2.703595 3.403842 3.844172 8.713059 11.129566 8.692344 13.238590 13.238389 6.492979 0.000000 13.358685 14.552936 6.847008 8.421000 9.055498 3.898926 5.806435 12.430029 13.207281 10.462978 11.056685 12.744936 11.356333 14.669272 8.108478 3.410400 2.160910 1.090551 4.646245 2.163243 3.405268 10.559768 13.483788 11.086756 15.202805 15.202540 8.828276 2.493658 0.000000 9.179990 10.047083 2.418896 4.580854 4.485038 3.411164 2.124902 8.076020 8.669350 5.915721 6.740831 8.088662 6.686061 10.356123 3.839881 2.188568 2.624908 4.019137 1.106208 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1.28774 1.06870 1.05873 0.40253 0.18804 0.37056 1.15910 0.83119 0.81841 0.75457 0.95842 0.97882 1.18834 0.14903 0.17768 0.48808 1.15975 0.83029 0.89191 0.74751 1.09852 1.01285 0.81428 0.14127 0.02969 0.26740 1.16023 0.82968 0.94052 0.81182 0.81714 1.09215 0.85774 -0.06585 0.16648 0.25746 1.17434 0.81389 0.77340 0.30029 0.95420 0.77776 0.84786 -0.08375 0.01006 0.20983 1.17433 0.81396 0.77209 0.29664 0.75129 0.96477 0.86842 0.02685 -0.01917 0.20827 1.17436 0.81412 0.76373 0.29242 0.80749 0.94521 0.82700 -0.10495 -0.29000 0.20466 1.17422 0.81409 0.74041 0.57372 0.92378 0.93306 0.81571 0.08919 0.16816 0.23697 1.17429 0.81416 0.74668 0.52089 0.92743 0.92419 0.80052 0.05788 0.10109 0.24422 1.17428 0.81417 0.74237 0.54444 0.90736 0.92108 0.82103 0.14972 0.12913 0.27111 1.17458 0.81396 0.77930 0.60931 0.75580 0.72154 1.03446 0.05441 0.05295 0.22135 1.17443 0.81429 0.80086 0.11427 0.82597 0.87233 0.80183 0.12884 0.07870 0.14141 1.17439 0.81405 0.77218 0.34740 0.92116 0.87922 0.78023 -0.00629 -0.03934 0.20881 1.17436 0.81408 0.75705 0.50654 0.92454 0.94593 0.75882 -0.00606 0.17940 0.24734 1.17441 0.81415 0.76108 0.49438 0.94291 0.93515 0.73670 0.07669 0.01623 0.22652 1.17437 0.81409 0.77419 0.49216 0.89555 0.93870 0.77267 0.03686 0.19956 0.22034 1.17438 0.81415 0.75918 0.49962 0.94608 0.92427 0.75343 0.11942 -0.05919 0.23863 1.17443 0.81416 0.77115 0.49516 0.87598 0.96566 0.74287 0.13715 0.16650 0.21611 0.49827 0.18233 0.51356 0.23172 0.51828 0.25167 0.51696 0.24370 0.51696 0.24370 0.48881 0.18397 0.51722 0.24627 0.51693 0.23851 0.50899 0.25956 0.51608 0.24528 0.51465 0.23658 -2.3006 4.5081 0.0008 5.0612 -70.3784 -109.9417 -123.2600 -10.7717 -0.0034 -0.0002 30.8150 -8.7484 -22.0666 -10.7717 -0.0034 -0.0002 -246.3565 32.9494 0.0123 -3.2527 -47.2684 0.0074 15.2067 -5.3893 0.0146 -0.0100 -12189.3566 -969.4536 -130.4531 -462.0422 -0.3727 98.2495 -0.0367 -0.2214 -0.0589 -2344.3626 -2710.7492 -208.2467 0.0220 -0.0217 -24.7872 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 0 274.16749999999985 AuxInfo=1/0/N:18,20,17,13,12,21,11,19,14,10,16,9,8,15,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;s6;s16;s17;s7s16;s18;s6s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405650 0.000000 6.878634 7.818684 0.000000 5.072909 6.597130 2.402052 0.000000 4.988540 5.620569 2.243784 2.372304 0.000000 10.189615 11.669152 4.290168 5.133876 6.419569 0.000000 7.752288 8.982232 1.474507 2.760722 3.586374 2.841301 0.000000 1.415752 2.328023 5.766518 4.298008 3.721102 9.409486 6.800396 0.000000 2.319919 1.418594 6.429943 5.374946 4.215181 10.367795 7.635690 1.410212 0.000000 3.748563 4.196339 3.642587 3.038805 1.424238 7.698752 4.904830 2.392837 2.792894 0.000000 2.508808 3.657488 4.406931 2.940801 2.491820 8.026146 5.406948 1.394052 2.466452 1.427867 0.000000 3.640678 2.529069 5.976596 5.462896 3.745235 10.145764 7.325419 2.445547 1.395759 2.475488 2.897754 0.000000 4.176430 3.763502 4.615486 4.432572 2.426471 8.844111 6.006785 2.774165 2.400661 1.420874 2.481561 1.418711 0.000000 1.487821 1.488268 8.076819 6.456525 6.024305 11.589805 9.065109 2.314664 2.311432 4.654929 3.677757 3.682513 4.653481 0.000000 5.452109 6.556346 1.451560 1.240850 1.383600 5.184493 2.426664 4.403332 5.210880 2.517138 3.018521 4.981219 3.750100 6.695648 0.000000 10.177070 11.405928 3.668568 5.133846 5.907378 1.374821 2.438787 9.238767 10.044771 7.282120 7.845551 9.645162 8.278317 11.502407 4.852297 0.000000 11.442051 12.528623 4.710638 6.454168 6.937534 2.451855 3.701322 10.432489 11.140088 8.350078 9.048307 10.616189 9.215344 12.724082 6.030079 1.423074 0.000000 12.620356 13.820487 6.025505 7.569711 8.267003 2.847499 4.879402 11.675111 12.446177 9.666195 10.283056 11.974306 10.582126 13.944492 7.278954 2.443754 1.411231 0.000000 8.971537 10.050454 2.244714 4.055228 4.487149 2.459840 1.316315 7.945437 8.669194 5.885913 6.562464 8.207035 6.827410 10.239301 3.543944 1.474483 2.487284 3.780817 0.000000 12.630274 14.044600 6.424775 7.563943 8.645861 2.450114 5.085750 11.813250 12.714767 9.989489 10.423016 12.390952 11.040215 14.018923 7.504460 2.783938 2.430155 1.412411 4.258283 0.000000 11.451488 12.995856 5.639045 6.428533 7.778237 1.358673 4.198352 10.720820 11.707422 9.053142 9.344725 11.503289 10.202636 12.871378 6.537213 2.337225 2.765119 2.430693 3.691608 1.418255 0.000000 2.831963 4.511099 4.200417 2.241499 2.760561 7.367666 4.939562 2.184398 3.462277 2.202597 1.090584 3.988338 3.474178 4.225724 2.748899 7.353036 8.638945 9.794826 6.187402 9.803348 8.645707 0.000000 4.495974 2.845986 6.801625 6.496945 4.621261 11.039612 8.201984 3.442447 2.176441 3.469848 3.990143 1.092397 2.195503 4.230968 5.925881 10.455496 11.347333 12.728609 8.995936 13.224881 12.398138 5.080726 0.000000 5.271551 4.681962 4.550166 4.923912 2.630880 8.840317 6.012539 3.870121 3.395266 2.182639 3.468728 2.172445 1.096012 5.690318 4.012854 8.118672 8.915578 10.312439 6.645004 10.902430 10.187487 4.374630 2.518332 0.000000 2.120491 2.122006 8.697330 7.024638 6.681818 12.125610 9.649972 3.042718 3.040644 5.336968 4.341248 4.349478 5.336832 1.103658 7.312818 12.075251 13.309352 14.512847 10.834811 14.556466 13.390463 4.812747 4.823505 6.353794 0.000000 2.120488 2.122001 8.697448 7.024733 6.682023 12.125627 9.650050 3.042846 3.040773 5.337159 4.341409 4.349640 5.337023 1.103654 7.312996 12.075254 13.309320 14.512798 10.834843 14.556429 13.390456 4.812891 4.823650 6.353993 1.840607 0.000000 5.830976 6.152183 2.241530 3.217462 1.022201 6.528592 3.712701 4.490797 4.734445 2.098112 3.390046 3.978466 2.561660 6.740718 2.043331 5.812448 6.673569 8.054217 4.341803 8.594444 7.872865 3.770374 4.674683 2.316856 7.403146 7.403368 0.000000 11.580173 12.466501 4.713343 6.744016 6.846597 3.433084 4.008050 10.476956 11.057015 8.270647 9.120058 10.405887 8.988882 12.789116 6.128280 2.188531 1.095537 2.184744 2.693924 3.432206 3.860070 8.836867 11.053841 8.566506 13.393578 13.393537 6.427473 0.000000 13.596982 14.709342 6.891014 8.573099 9.113964 3.942295 5.844850 12.607919 13.319755 10.528841 11.221304 12.775366 11.368433 14.894520 8.204603 3.442606 2.180835 1.094798 4.665629 2.185365 3.433918 10.781872 13.480417 11.021032 15.471052 15.470982 8.815366 2.526294 0.000000 9.243905 10.070946 2.367884 4.596266 4.451702 3.429113 2.111594 8.102950 8.661219 5.875463 6.761285 8.030999 6.617816 10.417372 3.813915 2.203534 2.659857 4.067618 1.101741 4.846901 4.539060 6.557948 8.717650 6.264198 11.034616 11.034634 4.058387 2.395797 4.762916 0.000000 13.607846 15.081008 7.507926 8.558813 9.721329 3.425202 6.149141 12.831918 13.763371 11.053596 11.445990 13.466386 12.122275 15.014011 8.557637 3.877291 3.434939 2.191536 5.351768 1.094244 2.184661 10.790363 14.309439 11.995035 15.538849 15.538800 9.685710 4.358022 2.542717 5.929215 0.000000 11.600639 13.299703 6.282867 6.703740 8.312768 2.081785 4.809571 10.989887 12.065362 9.507707 9.644508 11.980334 10.734403 13.054313 7.001855 3.311077 3.860964 3.433317 4.540455 2.190045 1.096334 8.852471 12.922408 10.816420 13.541418 13.541422 8.522235 4.955491 4.356566 5.477817 2.527657 0.000000 1.4185927 0.0813917 0.0770153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 8179 LenP2D= 26279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.11D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1003.59651000636 -1003.67414552820 -0.077635521835 -1003.76022928603 -0.086083757831 -1003.27521248142 0.485016804609 -1003.85794600269 -0.582733521276 -1003.89608848832 -0.038142485631 -1003.89798097068 -0.001892482353 -1003.89814614094 -0.000165170259 -1003.89816877321 -0.000022632278 -1003.89817524351 -0.000006470297 -1003.89826362125 -0.000088377742 -1003.89826369355 -0.000000072294 -1003.89826380783 -0.000000114285 -1003.89826386726 -0.000000059429 -1003.89826388270 -0.000000015436 -1003.89826388329 -0.000000000591 -1003.89826388332 -0.000000000033 -1003.89826388332 -0.000000000001 -1003.89826388 18 1.000200174052e+03 -5.235428403993e+03 1.786590937701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.05117465e-01 1.77363892e+00 3.27455324e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 7 7 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 -0.001497033 -0.018014241 -0.000003103 0.015345077 0.006540814 0.000007212 0.008719551 0.017837100 -0.000005231 0.003169450 -0.066484266 -0.000010576 0.002327810 -0.013000446 0.000001225 0.005034888 -0.009086495 -0.000002327 -0.014722997 -0.019393990 -0.000008756 0.009932659 0.022968118 0.000009103 -0.012620468 -0.013771148 -0.000008573 -0.017412905 0.002436234 -0.000013590 -0.009827432 -0.006639628 -0.000004490 -0.000397643 0.008268524 0.000004565 0.001802413 0.005350663 -0.000000976 0.004075041 -0.004684184 0.000000706 0.016217530 0.076861821 0.000027107 0.012481188 0.003222271 -0.000000746 0.002062160 0.003830031 0.000001273 -0.009185779 0.009265705 0.000002113 -0.022638759 0.008013129 0.000009758 -0.006753428 -0.008143022 -0.000001457 0.005013856 -0.005111658 -0.000001527 0.001699479 0.003409540 0.000000689 0.002716316 0.002361405 0.000001380 -0.003861532 0.004325844 -0.000000333 0.006037372 -0.005009279 0.000803679 0.006037438 -0.005009126 -0.000805251 -0.002756275 -0.004293341 0.000000327 0.001896672 0.005386898 0.000000955 -0.002597871 0.001832331 0.000000363 0.004298076 -0.002106789 -0.000003907 -0.004176805 -0.002360778 -0.000000011 -0.000418048 0.001197963 0.000000400 0.076861821 0.012680470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1003.90869520438 -1003.90901666825 -0.000321463876 -1003.90901285910 0.000003809150 -1003.90901850540 -0.000005646302 -1003.90910382958 -0.000085324174 -1003.90910298717 0.000000842411 -1003.90910414259 -0.000001155420 -1003.90910417232 -0.000000029733 -1003.90910421243 -0.000000040110 -1003.90910421363 -0.000000001203 -1003.90910421376 -0.000000000128 -1003.90910421379 -0.000000000029 -1003.90910421 12 9.993992272845e+02 -5.200938399379e+03 1.769873167043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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-0.00163 -0.01927 -0.00201 -0.08363 -0.00220 -0.00187 -0.00074 0.00049 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13242 0.85925 0.95460 0.90902 0.95744 1.11595 1.33198 0.17305 0.35802 0.47230 1.13241 0.85926 0.95356 0.91064 1.07244 0.99694 1.33623 0.31741 0.21135 0.47449 1.13255 0.85910 0.96393 0.92834 0.93579 1.12973 1.29086 0.21990 0.37768 0.49671 1.13254 0.85914 0.98017 0.84621 1.28647 1.03422 1.05892 0.42073 0.20509 0.38642 1.15907 0.83119 0.82021 0.74065 0.96435 0.98737 1.18635 0.13335 0.17354 0.47900 1.15980 0.83025 0.89430 0.76029 1.08008 1.01771 0.81266 0.12264 0.05502 0.26815 1.16041 0.82952 0.95125 0.84816 0.79029 1.06030 0.85307 -0.03870 0.17225 0.25993 1.17438 0.81391 0.77230 0.32043 0.93921 0.77667 0.84593 -0.09248 -0.00233 0.21311 1.17436 0.81398 0.77014 0.31552 0.74510 0.96118 0.86405 0.01541 -0.02151 0.20999 1.17438 0.81415 0.76310 0.30141 0.80141 0.94473 0.82598 -0.10240 -0.28527 0.20667 1.17425 0.81410 0.74196 0.57760 0.91175 0.93515 0.80984 0.10177 0.17022 0.23713 1.17432 0.81418 0.74735 0.53178 0.91963 0.91939 0.79493 0.05167 0.10462 0.24635 1.17431 0.81418 0.74287 0.55481 0.90392 0.91312 0.81507 0.15528 0.11886 0.27245 1.17462 0.81399 0.77756 0.62013 0.75979 0.70459 1.02666 0.05743 0.05457 0.21308 1.17450 0.81431 0.80174 0.13605 0.81272 0.86215 0.79278 0.12450 0.07453 0.15111 1.17440 0.81406 0.77189 0.35319 0.91642 0.87614 0.78155 -0.01764 -0.04063 0.21192 1.17439 0.81410 0.75689 0.51883 0.91865 0.93914 0.75394 -0.00079 0.16949 0.24903 1.17444 0.81417 0.76114 0.50673 0.93558 0.93036 0.73180 0.06629 0.02748 0.22891 1.17439 0.81407 0.77727 0.49329 0.89650 0.93908 0.76337 0.02822 0.18685 0.22205 1.17442 0.81417 0.75924 0.51096 0.94180 0.91620 0.74763 0.12316 -0.06213 0.24071 1.17444 0.81417 0.77203 0.49643 0.87089 0.96637 0.74012 0.13442 0.16670 0.21782 0.49986 0.17986 0.51103 0.23733 0.51474 0.25932 0.51453 0.24772 0.51453 0.24771 0.49019 0.18071 0.51350 0.25419 0.51439 0.24156 0.50927 0.24962 0.51282 0.25070 0.51512 0.23584 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 O O O O N N N 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 -0.264022 -0.264733 -0.334598 -0.209915 -0.475088 -0.000892 0.113519 0.238858 0.151774 0.555835 -0.473773 -0.304228 -0.464862 -0.202418 0.255602 0.158704 -0.293677 -0.176884 -0.295105 -0.166171 -0.353395 0.320275 0.251636 0.225941 0.237756 0.237763 0.329104 0.232313 0.244048 0.241111 0.236481 0.249041 0.00000 -1.07012170e+00 1.97486726e+00 3.35612141e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7200 5.0196 0.0009 5.7092 -66.5595 -111.4262 -123.9124 -11.3903 -0.0048 0.0004 34.0732 -10.7936 -23.2797 -11.3903 -0.0048 0.0004 -265.5721 40.0075 0.0104 -5.4352 -45.9253 0.0137 14.8924 -3.6769 0.0108 -0.0136 -12288.7030 -957.0178 -131.4614 -527.3916 -0.4094 100.8763 -0.0299 -0.2570 -0.0560 -2438.7801 -2816.1102 -205.6820 0.0532 -0.0592 -20.4862 0 -1003.9091042 9.703E-9 8.44E-5 25.3326137,-8.0247423,-17.3078715,-8.468404,-0.0035338,0.0002671 C01 [X(C14H11N3O4)] -1.0701217 1.9748673 0.0003356 @ -0.000082984 0.000107473 0.000000151 -0.000069591 0.000079273 0.000000119 0.000154121 -0.000145618 -0.000011522 0.000109562 -0.000150168 -0.000019559 0.000223799 0.000015727 -0.000012128 0.000040370 0.000035193 -0.000000104 -0.000113986 0.000121802 -0.000003354 -0.000007508 -0.000211526 0.000000084 0.000152106 0.000114706 0.000000111 -0.000143122 0.000112517 -0.000002849 -0.000001675 0.000008575 -0.000000263 0.000094892 -0.000083113 0.000000564 -0.000143726 -0.000065096 -0.000000539 -0.000061103 -0.000044648 -0.000000005 -0.000380888 0.000227185 0.000049339 -0.000038093 -0.000153332 0.000000631 0.000110721 0.000055325 -0.000000028 -0.000073986 0.000058473 -0.000000004 0.000197832 -0.000025699 0.000000582 -0.000054310 -0.000075883 -0.000000048 0.000043754 -0.000054859 0.000000001 0.000002560 -0.000004751 0.000000269 0.000000538 0.000054371 0.000000057 0.000006035 0.000062890 -0.000000343 0.000070052 -0.000044399 0.000011953 0.000070134 -0.000044433 -0.000012173 -0.000000046 -0.000043212 -0.000000300 -0.000011279 0.000054865 -0.000000013 -0.000021251 0.000022628 0.000000007 -0.000032864 -0.000000805 -0.000000652 -0.000045079 -0.000000576 0.000000023 0.000005013 0.000017113 -0.000000007 274.16749999999985 AuxInfo=1/0/N:18,20,17,13,12,21,11,19,14,10,16,9,8,15,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;s6;s16;s17;s7s16;s18;s6s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000294230 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.16749999999985 0 1 AuxInfo=1/0/N:18,20,17,13,12,21,11,19,14,10,16,9,8,15,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;s6;s16;s17;s7s16;s18;s6s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24020.inp" -scrdir="/scratch/" chk=000294230-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294230 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 16 16 16 16 14 14 14 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 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 12.0000000 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 2 2 2 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 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| 0.000382 0.000085 0.004920 0.001759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.145960e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.7569466515 232 548 232 74 74 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 32 32 32 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 0 274.16749999999985 AuxInfo=1/0/N:18,20,17,13,12,21,11,19,14,10,16,9,8,15,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;s6;s16;s17;s7s16;s18;s6s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405650 0.000000 6.878634 7.818684 0.000000 5.072909 6.597130 2.402052 0.000000 4.988540 5.620569 2.243784 2.372303 0.000000 10.189615 11.669152 4.290168 5.133876 6.419569 0.000000 7.752288 8.982232 1.474506 2.760722 3.586373 2.841302 0.000000 1.415752 2.328023 5.766518 4.298008 3.721102 9.409486 6.800396 0.000000 2.319919 1.418594 6.429943 5.374946 4.215181 10.367794 7.635689 1.410212 0.000000 3.748563 4.196339 3.642587 3.038804 1.424239 7.698752 4.904829 2.392837 2.792894 0.000000 2.508808 3.657488 4.406931 2.940800 2.491820 8.026146 5.406947 1.394052 2.466452 1.427867 0.000000 3.640677 2.529069 5.976596 5.462896 3.745236 10.145764 7.325419 2.445547 1.395758 2.475488 2.897754 0.000000 4.176430 3.763501 4.615486 4.432572 2.426472 8.844111 6.006785 2.774165 2.400661 1.420875 2.481561 1.418711 0.000000 1.487821 1.488268 8.076820 6.456525 6.024306 11.589806 9.065109 2.314665 2.311433 4.654929 3.677757 3.682513 4.653481 0.000000 5.452109 6.556345 1.451560 1.240850 1.383599 5.184493 2.426663 4.403331 5.210880 2.517137 3.018521 4.981219 3.750100 6.695648 0.000000 10.177071 11.405928 3.668568 5.133846 5.907378 1.374821 2.438788 9.238767 10.044771 7.282120 7.845551 9.645162 8.278318 11.502408 4.852297 0.000000 11.442051 12.528623 4.710637 6.454168 6.937533 2.451855 3.701323 10.432488 11.140088 8.350077 9.048307 10.616189 9.215344 12.724083 6.030078 1.423073 0.000000 12.620356 13.820487 6.025505 7.569711 8.267003 2.847499 4.879402 11.675110 12.446177 9.666195 10.283055 11.974306 10.582125 13.944493 7.278954 2.443754 1.411231 0.000000 8.971536 10.050453 2.244714 4.055228 4.487148 2.459840 1.316315 7.945437 8.669194 5.885913 6.562464 8.207036 6.827409 10.239301 3.543943 1.474483 2.487284 3.780817 0.000000 12.630273 14.044599 6.424774 7.563943 8.645860 2.450113 5.085750 11.813249 12.714766 9.989489 10.423015 12.390952 11.040214 14.018923 7.504460 2.783937 2.430155 1.412411 4.258282 0.000000 11.451488 12.995856 5.639045 6.428533 7.778237 1.358673 4.198353 10.720820 11.707422 9.053142 9.344725 11.503289 10.202636 12.871379 6.537213 2.337225 2.765119 2.430693 3.691608 1.418255 0.000000 2.831963 4.511099 4.200418 2.241500 2.760562 7.367666 4.939563 2.184397 3.462277 2.202597 1.090584 3.988338 3.474179 4.225724 2.748900 7.353037 8.638946 9.794826 6.187402 9.803348 8.645708 0.000000 4.495974 2.845986 6.801626 6.496945 4.621262 11.039612 8.201984 3.442447 2.176441 3.469848 3.990143 1.092397 2.195503 4.230968 5.925881 10.455496 11.347333 12.728609 8.995936 13.224881 12.398138 5.080726 0.000000 5.271550 4.681962 4.550166 4.923911 2.630881 8.840317 6.012538 3.870120 3.395266 2.182639 3.468728 2.172445 1.096011 5.690319 4.012854 8.118672 8.915578 10.312439 6.645004 10.902430 10.187488 4.374630 2.518332 0.000000 2.120491 2.122006 8.697331 7.024639 6.681819 12.125610 9.649971 3.042718 3.040645 5.336968 4.341249 4.349478 5.336832 1.103658 7.312819 12.075251 13.309352 14.512847 10.834811 14.556466 13.390463 4.812747 4.823505 6.353794 0.000000 2.120488 2.122001 8.697448 7.024733 6.682024 12.125627 9.650050 3.042846 3.040773 5.337159 4.341409 4.349640 5.337023 1.103653 7.312996 12.075254 13.309320 14.512797 10.834842 14.556428 13.390457 4.812891 4.823649 6.353992 1.840607 0.000000 5.830975 6.152183 2.241529 3.217461 1.022201 6.528592 3.712700 4.490796 4.734445 2.098112 3.390045 3.978466 2.561661 6.740719 2.043331 5.812448 6.673568 8.054216 4.341802 8.594443 7.872865 3.770374 4.674683 2.316856 7.403146 7.403368 0.000000 11.580173 12.466501 4.713343 6.744016 6.846596 3.433084 4.008050 10.476956 11.057014 8.270648 9.120057 10.405888 8.988883 12.789116 6.128280 2.188531 1.095537 2.184744 2.693924 3.432206 3.860070 8.836867 11.053841 8.566507 13.393578 13.393537 6.427473 0.000000 13.596982 14.709341 6.891014 8.573099 9.113963 3.942295 5.844850 12.607919 13.319755 10.528842 11.221304 12.775367 11.368433 14.894520 8.204604 3.442605 2.180835 1.094798 4.665629 2.185365 3.433918 10.781872 13.480417 11.021032 15.471052 15.470983 8.815366 2.526294 0.000000 9.243904 10.070946 2.367884 4.596265 4.451702 3.429113 2.111594 8.102950 8.661219 5.875464 6.761284 8.031000 6.617816 10.417372 3.813915 2.203534 2.659857 4.067617 1.101741 4.846900 4.539060 6.557948 8.717650 6.264198 11.034616 11.034634 4.058387 2.395797 4.762916 0.000000 13.607846 15.081008 7.507926 8.558812 9.721328 3.425202 6.149141 12.831917 13.763371 11.053596 11.445989 13.466385 12.122274 15.014011 8.557637 3.877291 3.434939 2.191536 5.351767 1.094244 2.184661 10.790363 14.309439 11.995035 15.538849 15.538800 9.685709 4.358022 2.542716 5.929214 0.000000 11.600639 13.299703 6.282867 6.703740 8.312768 2.081785 4.809572 10.989886 12.065362 9.507706 9.644508 11.980334 10.734403 13.054313 7.001855 3.311076 3.860965 3.433317 4.540455 2.190045 1.096334 8.852471 12.922408 10.816420 13.541418 13.541423 8.522235 4.955491 4.356565 5.477817 2.527657 0.000000 C14H11N3O4 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 0 274.16749999999985 AuxInfo=1/0/N:18,20,17,13,12,21,11,19,14,10,16,9,8,15,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;s6;s16;s17;s7s16;s18;s6s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4185929 0.0813917 0.0770153 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= 11026 NPrTT= 57765 LenC2= 8179 LenP2D= 26279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.11D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1003.61665926962 -1003.67463241685 -0.057973147237 -1003.74421560145 -0.069583184598 -1003.27717720183 0.467038399619 -1003.87774803510 -0.600570833270 -1003.90495036217 -0.027202327071 -1003.90850643243 -0.003556070254 -1003.90896845711 -0.000462024680 -1003.90900415354 -0.000035696432 -1003.90901578008 -0.000011626538 -1003.90910341264 -0.000087632558 -1003.90910264437 0.000000768264 -1003.90910374171 -0.000001097333 -1003.90910373559 0.000000006114 -1003.90910377503 -0.000000039438 -1003.90910377739 -0.000000002356 -1003.90910377741 -0.000000000028 -1003.90910377745 -0.000000000034 -1003.90910378 18 9.993992444726e+02 -5.200938565616e+03 1.769873270715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604250. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.18D-14 1.01D-09 XBig12= 1.02D+03 1.59D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.18D-14 1.01D-09 XBig12= 3.66D+02 4.99D+00. 96 vectors produced by pass 2 Test12= 1.18D-14 1.01D-09 XBig12= 1.34D+00 1.16D-01. 96 vectors produced by pass 3 Test12= 1.18D-14 1.01D-09 XBig12= 1.76D-03 5.21D-03. 87 vectors produced by pass 4 Test12= 1.18D-14 1.01D-09 XBig12= 5.17D-07 7.31D-05. 23 vectors produced by pass 5 Test12= 1.18D-14 1.01D-09 XBig12= 3.27D-11 5.86D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.01D-09 XBig12= 4.39D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 496 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.706 -1.200 184.389 0.008 0.017 75.799 651.513 -4.673 420.265 0.011 0.048 112.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1823.400S 2018-04-23T07:48:20.000+02:00 -18.83136 -18.81149 -18.81142 -18.75791 -14.06954 -14.05523 -14.01041 -10.05407 -10.01826 -9.97362 -9.96985 -9.96800 -9.96677 -9.95448 -9.95053 -9.94120 -9.93662 -9.93313 -9.92223 -9.91848 -9.91310 -1.02901 -1.02589 -0.95847 -0.94597 -0.88681 -0.88115 -0.81789 -0.78627 -0.74832 -0.71910 -0.69999 -0.69286 -0.63709 -0.61468 -0.59064 -0.58341 -0.57726 -0.54786 -0.53200 -0.51289 -0.48850 -0.47453 -0.46546 -0.46161 -0.45752 -0.44521 -0.43546 -0.42048 -0.42046 -0.40428 -0.40288 -0.39607 -0.38233 -0.38208 -0.37097 -0.36642 -0.36552 -0.36291 -0.34374 -0.34304 -0.31922 -0.31737 -0.31666 -0.30793 -0.27989 -0.27046 -0.25034 -0.24760 -0.23634 -0.23072 -0.21657 -0.21013 -0.17799 -0.10543 -0.07094 -0.04507 -0.03932 -0.01921 -0.00137 0.00602 0.02394 0.05009 0.05780 0.06963 0.07661 0.08524 0.09332 0.10141 0.10487 0.10636 0.11541 0.12142 0.12628 0.14676 0.15416 0.15809 0.17800 0.17817 0.18582 0.19093 0.19746 0.20395 0.21754 0.22210 0.22780 0.23153 0.24353 0.24677 0.24804 0.25863 0.26078 0.26988 0.28213 0.28358 0.28797 0.29118 0.29873 0.30927 0.31545 0.31744 0.32668 0.33800 0.34313 0.34481 0.34724 0.35771 0.35835 0.36256 0.36600 0.37251 0.38090 0.38889 0.39122 0.39724 0.40487 0.40895 0.41056 0.41452 0.41976 0.42758 0.43619 0.44467 0.45365 0.47953 0.48480 0.48826 0.49993 0.50943 0.52679 0.53507 0.54032 0.56479 0.57273 0.58826 0.59490 0.60242 0.60353 0.61225 0.63329 0.63895 0.65330 0.65720 0.67339 0.68900 0.69270 0.72204 0.74450 0.75170 0.77942 0.79714 0.80865 0.81159 0.81184 0.83139 0.83683 0.85596 0.87182 0.88022 0.88639 0.91340 0.91850 0.92763 0.93550 0.95281 0.96571 0.97331 1.00213 1.02239 1.04202 1.07408 1.08416 1.09441 1.11108 1.15147 1.17009 1.18073 1.19047 1.20650 1.23569 1.27315 1.34713 1.36296 1.40386 1.43989 1.45866 1.47706 1.65154 1.70543 1.75922 1.75999 22.25415 22.28044 22.37756 22.45478 22.45666 22.50732 22.52714 22.56375 22.58752 22.61339 22.62208 22.69547 22.71444 22.76391 31.45417 31.48610 31.52575 41.47941 41.52617 41.53358 41.54364 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 O O O O N N N 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 -0.264017 -0.264728 -0.334600 -0.209927 -0.475094 -0.000904 0.113517 0.238844 0.151778 0.555860 -0.473802 -0.304220 -0.464851 -0.202443 0.255623 0.158731 -0.293691 -0.176883 -0.295106 -0.166179 -0.353388 0.320278 0.251637 0.225940 0.237762 0.237769 0.329103 0.232313 0.244046 0.241112 0.236480 0.249041 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 O O O N N N C C C C C C C C C C C C C C -0.264017 -0.264728 -0.334600 -0.209927 -0.145991 -0.000904 0.113517 0.238844 0.151778 0.555860 -0.153524 -0.052583 -0.238912 0.273088 0.255623 0.158731 -0.061378 0.067163 -0.053994 0.070301 -0.104347 0.00000 -1.08620789e+00 1.96604072e+00 3.36628315e-04 4.03706145e+02 -1.20018149e+00 1.84389285e+02 7.96202237e-03 1.71007283e-02 7.57990669e+01 -58.1483 -10.4656 -5.2922 -1.6452 -0.0009 -0.0005 0.0009 9.3306 20.8399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.1324 8.4141 20.8016 32.3581 55.7105 62.3053 105.5116 119.3362 155.6177 155.6755 179.7453 224.8293 226.7218 288.2087 300.4434 339.5700 355.2173 399.0758 423.5363 424.2973 447.4094 518.0794 537.7613 597.4364 602.0072 613.7754 631.8746 646.2619 679.9186 682.8375 711.8652 712.5824 742.3340 760.4774 784.4986 787.9552 796.2973 841.5560 855.6031 880.1380 897.4751 898.9895 911.0707 928.4423 941.3415 947.1829 965.7603 966.0267 982.4181 1000.9127 1037.9909 1058.1150 1065.7022 1092.3756 1110.5405 1119.8732 1147.9389 1167.2754 1194.6656 1216.5248 1264.5781 1282.0871 1305.1610 1311.0649 1340.2818 1364.4638 1384.0591 1405.1543 1452.8473 1456.4941 1482.6946 1490.2169 1507.9053 1537.1958 1569.4012 1579.6092 1616.8936 1636.9609 1722.6444 3012.2865 3063.8590 3089.9780 3130.4963 3134.0565 3137.3719 3154.1917 3174.0632 3185.1532 3203.1108 3543.0060 2.3563 4.5487 7.7191 6.7375 7.6965 6.2549 6.7086 6.9276 8.0346 4.4988 7.3248 6.2697 7.5976 4.7940 9.5237 6.2573 9.9677 3.4181 3.1022 5.7779 6.3187 2.9362 7.4503 7.6076 3.7946 7.4354 1.3038 7.5187 9.8669 5.8816 4.5246 8.8719 1.6878 7.4951 6.4219 2.2185 1.4547 10.1991 6.7239 7.6550 1.3017 1.3767 1.3419 6.6477 4.7363 1.4304 6.6190 1.5029 4.5679 1.3515 2.3879 3.9350 1.4570 1.6298 2.7351 1.0362 1.5249 1.0760 1.9620 1.8027 1.3540 3.1846 2.0281 4.2621 1.9082 1.3526 4.3669 1.8744 2.3436 4.5901 1.6117 1.8706 1.9111 5.8403 5.3983 6.3959 7.3679 7.8805 10.1488 1.0533 1.0896 1.1191 1.0883 1.0904 1.0895 1.0942 1.1015 1.0953 1.0939 1.0760 0.0047 0.0002 0.0020 0.0042 0.0141 0.0143 0.0440 0.0581 0.1146 0.0642 0.1394 0.1867 0.2301 0.2346 0.5065 0.4251 0.7410 0.3207 0.3279 0.6129 0.7452 0.4643 1.2694 1.5999 0.8102 1.6503 0.3067 1.8502 2.6875 1.6158 1.3509 2.6542 0.5480 2.5539 2.3286 0.8115 0.5435 4.2558 2.9001 3.4938 0.6177 0.6555 0.6562 3.3762 2.4728 0.7561 3.6373 0.8263 2.5975 0.7977 1.5158 2.5958 0.9750 1.1459 1.9874 0.7657 1.1840 0.8638 1.6498 1.5718 1.2757 3.0841 2.0354 4.3164 2.0196 1.4837 4.9287 2.1806 2.9146 5.7370 2.0875 2.4475 2.5602 8.1311 7.8339 9.4027 11.3491 12.4418 17.7442 5.6312 6.0265 6.2952 6.2839 6.3101 6.3185 6.4138 6.5382 6.5469 6.6126 7.9581 16.5755 0.2638 3.0668 0.9296 1.2944 2.7237 4.8212 0.1160 0.5252 5.0233 1.1300 0.6728 3.5701 2.0582 7.2380 0.3787 19.5946 4.5579 9.9616 6.4226 6.6850 14.1604 2.7953 2.5761 18.1843 2.7839 41.1291 11.9842 0.2809 35.3110 0.4861 44.6032 37.9905 5.4280 34.2167 33.4974 77.4323 26.2121 1.6185 692.7161 0.0033 40.3192 2.7549 392.8611 200.3057 22.7012 45.1242 12.5251 89.6941 0.4993 2.7695 58.9214 4.3857 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