Gaussian 09 GINC-KIMIK2077 CBGUSER 000220696 EM64L-G09RevD.01 5-Dec-2017 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 270.24499999999983 0 1 AuxInfo=1/0/N:20,13,12,10,9,14,15,17,18,19,11,16,7,6,8,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s1s3s4;s6;s7;;s9;s10s12;s11;s11;s2;s14s16;s15s16;s5s11;s2;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23102.inp" -scrdir="/scratch/" chk=000220696.chk nprocshared=4 mem=3GB #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 000220696 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 5 6 6 7 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 6 8 16 20 7 8 5 8 29 19 7 9 10 12 21 13 22 14 15 19 13 23 24 17 25 18 26 17 18 27 28 30 31 32 33 1.7478 1.8319 1.3752 1.4487 1.42 1.3131 1.3736 1.388 1.0262 1.3077 1.4245 1.3882 1.4025 1.3982 1.0886 1.3946 1.0894 1.4124 1.4052 1.4715 1.4057 1.0888 1.0905 1.3872 1.0903 1.3966 1.0957 1.4125 1.4002 1.0876 1.085 1.1006 1.0938 1.0979 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 7 5 5 8 4 1 1 7 3 3 6 1 1 3 6 6 12 7 7 13 14 14 15 9 9 13 10 10 12 11 11 17 11 11 18 2 2 17 14 14 16 15 15 16 5 5 11 2 2 2 31 31 32 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 8 20 8 8 29 29 19 7 9 9 6 10 10 3 4 4 12 21 21 13 22 22 15 19 19 13 23 23 12 24 24 17 25 25 18 26 26 17 18 18 16 27 27 16 28 28 11 30 30 31 32 33 32 33 33 89.254 117.9173 111.402 118.59 122.5852 118.8248 118.6347 109.7235 128.6546 121.622 115.5994 124.5398 119.8608 114.0211 114.5048 131.4741 117.9524 121.2726 120.775 118.2412 119.9202 121.8386 119.4808 118.6345 121.8846 120.94 119.6254 119.4346 121.3836 119.4085 119.2078 120.6593 119.977 119.3637 120.8067 119.655 119.5382 112.5925 125.6898 121.7177 118.7354 121.8416 119.423 118.6 119.7202 121.6798 118.9287 125.7912 115.2801 110.3222 101.7431 110.3203 111.0147 111.9801 111.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 20 20 16 16 16 8 8 7 7 8 29 5 5 29 29 4 4 1 1 9 9 1 1 7 7 3 3 6 6 6 6 21 21 7 7 22 22 15 15 19 19 14 14 19 19 14 14 15 15 9 9 23 23 11 11 25 25 11 11 26 26 2 2 18 18 2 2 17 17 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 6 8 8 16 16 20 20 20 7 7 8 8 5 5 8 8 8 8 19 19 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 7 9 3 4 17 18 31 32 33 6 10 1 4 19 19 1 3 1 3 11 30 3 10 3 10 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 17 25 17 25 18 26 18 26 5 30 5 30 10 24 10 24 16 27 16 27 16 28 16 28 14 27 14 27 15 28 15 28 -0.0002 179.9996 0.0 -179.9976 179.9908 -0.0109 -62.1115 -179.9883 62.1355 -0.0004 179.9999 0.0002 179.9973 179.9952 0.0087 -179.9892 0.0136 -0.0022 -179.9993 -179.9972 -0.0037 0.0004 -179.9999 -179.9994 0.0003 180.0 0.0 -0.0002 179.9998 179.9996 -0.0004 -0.0001 179.9999 0.0001 -179.9998 -180.0 0.0001 -0.0001 -179.9999 179.9999 0.0 -0.0005 179.9999 179.9995 0.0 0.0002 179.9997 -179.9999 -0.0003 -179.9934 0.0124 0.0067 -179.9876 0.0001 180.0 180.0 -0.0001 0.0003 -179.9997 179.9999 -0.0001 0.0003 -179.9995 -179.9992 0.001 179.9985 -0.0015 0.0002 -179.9998 -179.9986 0.0012 -0.0005 179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 8815 LenP2D= 27860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.13D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01047 0.01143 0.01353 0.01644 0.01698 0.01720 0.01775 0.01779 0.01835 0.01851 0.01852 0.01970 0.01993 0.02005 0.02020 0.02051 0.02055 0.02070 0.02081 0.02086 0.02088 0.02099 0.02111 0.02117 0.02148 0.02151 0.02184 0.02913 0.09926 0.10610 0.13604 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16068 0.16606 0.17778 0.22000 0.22011 0.22074 0.22214 0.22615 0.23008 0.24075 0.24352 0.24915 0.25000 0.25000 0.25000 0.25187 0.26029 0.27106 0.31085 0.33650 0.33919 0.34177 0.34379 0.34444 0.34755 0.34787 0.34879 0.34962 0.34981 0.35106 0.35523 0.35898 0.37497 0.39291 0.40605 0.41515 0.41977 0.42078 0.43373 0.43536 0.44424 0.44516 0.45277 0.45635 0.46209 0.47219 0.47489 0.49475 0.50305 0.53270 0.60844 0.66396 RFO step: Lambda=-5.73800833D-06. 1 2 3 0.00186846 0.00000208 0.00000000 0.00000083 0.00000003 0.00000003 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 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 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 3.43770 3.55840 2.64718 2.77120 2.66314 2.47860 2.61507 2.61368 1.94771 2.49559 2.71528 2.65711 2.67311 2.67477 2.06832 2.66508 2.06720 2.69385 2.68852 2.76401 2.68221 2.06972 2.06991 2.65187 2.07364 2.65793 2.06884 2.67997 2.68733 2.06769 2.06763 2.09917 2.09256 2.07801 2.09256 1.50034 2.05582 1.94802 2.11184 2.10999 2.06135 2.03906 1.92693 2.23075 2.12551 2.02548 2.17757 2.08014 2.02401 2.02533 2.23385 2.06174 2.11948 2.10197 2.08129 2.07584 2.12606 2.06762 2.08731 2.12826 2.10768 2.08204 2.09347 2.11003 2.08638 2.08678 2.11305 2.08785 2.08229 2.11173 2.06799 2.10347 2.01221 2.17581 2.09517 2.09026 2.12283 2.07010 2.08856 2.08224 2.11239 2.11775 2.12946 2.03598 1.94219 1.83321 1.94219 1.91541 1.91393 1.91541 0.00000 3.14159 0.00000 -3.14159 3.14153 -0.00008 -1.07005 -3.14153 1.07019 0.00000 3.14159 0.00000 -3.14159 -3.14158 0.00001 -3.14155 0.00004 0.00004 -3.14156 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00002 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00001 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14158 0.00011 0.00011 -0.00053 -0.00012 -0.00038 -0.00022 0.00004 -0.00034 -0.00014 -0.00018 -0.00022 -0.00029 0.00019 0.00016 -0.00014 -0.00003 -0.00005 -0.00011 0.00015 0.00027 -0.00013 -0.00005 -0.00003 0.00021 -0.00007 0.00003 0.00000 0.00009 -0.00042 -0.00014 0.00000 -0.00018 -0.00018 -0.00001 -0.00018 -0.00009 -0.00035 0.00013 -0.00033 0.00020 0.00013 -0.00048 -0.00003 -0.00024 0.00027 0.00007 0.00006 -0.00014 -0.00007 -0.00051 0.00058 -0.00011 0.00006 0.00005 -0.00007 0.00008 -0.00001 -0.00005 0.00008 -0.00004 -0.00005 0.00006 -0.00001 0.00009 -0.00005 -0.00004 -0.00004 0.00002 0.00002 0.00011 -0.00007 -0.00003 0.00021 -0.00044 0.00022 -0.00011 0.00000 0.00011 -0.00013 0.00020 -0.00007 -0.00021 0.00017 0.00004 -0.00002 0.00006 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00124 -0.00078 -0.00029 -0.00119 -0.00050 0.00036 -0.00093 -0.00032 0.00006 -0.00075 -0.00084 0.00043 0.00038 -0.00043 -0.00014 -0.00013 -0.00034 0.00051 0.00045 -0.00036 -0.00015 -0.00011 0.00046 -0.00022 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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 0.00156 0.00128 -0.00076 -0.00029 -0.00121 -0.00051 0.00038 -0.00095 -0.00032 0.00009 -0.00076 -0.00086 0.00042 0.00038 -0.00043 -0.00015 -0.00013 -0.00036 0.00052 0.00043 -0.00037 -0.00015 -0.00012 0.00045 -0.00022 -0.00020 -0.00002 -0.00002 -0.00082 -0.00042 -0.00007 -0.00052 -0.00053 -0.00002 -0.00053 -0.00050 -0.00098 0.00057 -0.00127 0.00069 0.00058 -0.00187 -0.00018 -0.00121 0.00139 0.00044 0.00035 -0.00079 -0.00033 -0.00196 0.00228 -0.00067 0.00040 0.00027 -0.00018 0.00032 -0.00014 -0.00027 0.00050 -0.00022 -0.00023 0.00023 0.00000 0.00048 -0.00033 -0.00016 -0.00006 0.00004 0.00002 0.00054 -0.00052 -0.00002 0.00076 -0.00153 0.00078 -0.00032 -0.00028 0.00060 -0.00066 0.00112 -0.00046 -0.00072 0.00039 0.00034 -0.00011 0.00056 -0.00011 -0.00016 -0.00001 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00006 -0.00002 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 3.43926 3.55968 2.64642 2.77090 2.66193 2.47809 2.61546 2.61273 1.94739 2.49568 2.71452 2.65625 2.67354 2.67515 2.06789 2.66493 2.06707 2.69349 2.68904 2.76444 2.68184 2.06957 2.06979 2.65233 2.07342 2.65773 2.06882 2.67995 2.68652 2.06727 2.06756 2.09865 2.09204 2.07799 2.09204 1.49984 2.05484 1.94859 2.11057 2.11068 2.06193 2.03719 1.92675 2.22954 2.12690 2.02592 2.17792 2.07934 2.02368 2.02337 2.23613 2.06106 2.11988 2.10224 2.08110 2.07616 2.12592 2.06735 2.08781 2.12803 2.10745 2.08227 2.09347 2.11051 2.08606 2.08662 2.11299 2.08789 2.08231 2.11227 2.06747 2.10345 2.01296 2.17428 2.09594 2.08994 2.12255 2.07070 2.08789 2.08336 2.11193 2.11703 2.12984 2.03631 1.94208 1.83377 1.94208 1.91525 1.91393 1.91525 0.00000 3.14159 0.00000 -3.14159 3.14155 -0.00005 -1.06999 -3.14155 1.07008 0.00000 -3.14159 0.00000 -3.14159 -3.14158 0.00000 -3.14157 0.00002 0.00003 -3.14156 -3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000579 0.000140 0.006768 0.001869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.355009e-06 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 1 1 2 2 3 3 4 4 4 5 6 6 7 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 6 8 16 20 7 8 5 8 29 19 7 9 10 12 21 13 22 14 15 19 13 23 24 17 25 18 26 17 18 27 28 30 31 32 33 1.8192 1.883 1.4008 1.4665 1.4093 1.3116 1.3838 1.3831 1.0307 1.3206 1.4369 1.4061 1.4146 1.4154 1.0945 1.4103 1.0939 1.4255 1.4227 1.4627 1.4194 1.0952 1.0953 1.4033 1.0973 1.4065 1.0948 1.4182 1.4221 1.0942 1.0941 1.1108 1.1073 1.0996 1.1073 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 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 6 16 7 5 5 8 4 1 1 7 3 3 6 1 1 3 6 6 12 7 7 13 14 14 15 9 9 13 10 10 12 11 11 17 11 11 18 2 2 17 14 14 16 15 15 16 5 5 11 2 2 2 31 31 32 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 8 20 8 8 29 29 19 7 9 9 6 10 10 3 4 4 12 21 21 13 22 22 15 19 19 13 23 23 12 24 24 17 25 25 18 26 26 17 18 18 16 27 27 16 28 28 11 30 30 31 32 33 32 33 33 85.9633 117.7899 111.6132 120.9994 120.8937 118.1069 116.8293 110.405 127.8123 121.7827 116.0514 124.7656 119.183 115.9671 116.0427 127.9902 118.1288 121.4372 120.4341 119.2489 118.9367 121.8144 118.4658 119.594 121.9402 120.7611 119.2921 119.9468 120.8956 119.5409 119.5635 121.0687 119.625 119.3064 120.9929 118.4871 120.52 115.2909 124.6648 120.0443 119.7628 121.6294 118.6078 119.6654 119.3036 121.031 121.3382 122.0089 116.6529 111.2795 105.0354 111.2794 109.745 109.6601 109.7449 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 8 8 6 6 20 20 16 16 16 8 8 7 7 8 29 5 5 29 29 4 4 1 1 9 9 1 1 7 7 3 3 6 6 6 6 21 21 7 7 22 22 15 15 19 19 14 14 19 19 14 14 15 15 9 9 23 23 11 11 25 25 11 11 26 26 2 2 18 18 2 2 17 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 6 8 8 16 16 20 20 20 7 7 8 8 5 5 8 8 8 8 19 19 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 7 9 3 4 17 18 31 32 33 6 10 1 4 19 19 1 3 1 3 11 30 3 10 3 10 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 17 25 17 25 18 26 18 26 5 30 5 30 10 24 10 24 16 27 16 27 16 28 16 28 14 27 14 27 15 28 15 -0.0002 179.9998 0.0001 -179.9999 179.9962 -0.0043 -61.3094 -179.9962 61.3172 -0.0002 -180.0 0.0 -180.0 -179.9994 0.0007 -179.9978 0.0021 0.0021 -179.9979 -180.0003 0.0002 0.0003 -179.9999 -179.9997 0.0001 179.9999 -0.0001 -0.0001 180.0 179.9998 -0.0002 0.0 180.0 0.0 -180.0 -180.0 0.0 0.0 -180.0 180.0 0.0 -0.0001 180.0 179.9999 0.0 0.0001 -179.9998 -180.0 0.0001 180.0009 0.0005 0.0009 -179.9995 0.0 180.0 -180.0 0.0 0.0 -179.9999 179.9999 0.0 0.0001 -179.9996 -180.0 0.0003 179.9996 -0.0004 0.0001 -179.9999 -179.9996 0.0 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24499999999983 AuxInfo=1/0/N:20,13,12,10,9,14,15,17,18,19,11,16,7,6,8,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s1s3s4;s6;s7;;s9;s10s12;s11;s11;s2;s14s16;s15s16;s5s11;s2;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.421621 0.000000 2.653040 8.750725 0.000000 2.718759 7.753327 2.462728 0.000000 4.015373 6.408946 2.923460 1.373633 0.000000 1.747772 11.071095 2.406948 3.840729 4.874674 0.000000 2.600827 10.129683 1.419965 3.625541 4.307567 1.424485 0.000000 1.831901 8.699761 1.313129 1.387999 2.374485 2.515391 2.258634 0.000000 2.830681 12.429666 3.703335 5.205785 6.262857 1.388191 2.455574 3.900689 0.000000 3.942922 10.728329 2.498308 4.912302 5.393070 2.446540 1.402492 3.593545 2.850829 0.000000 6.371294 4.155626 5.159857 3.658932 2.395161 7.258873 6.578259 4.768887 8.646364 7.504975 0.000000 4.073033 12.902756 4.206052 6.148351 7.030871 2.387791 2.790531 4.772365 1.398176 2.441880 9.349940 0.000000 4.502208 12.122929 3.738236 6.023834 6.661689 2.771665 2.400640 4.647665 2.439629 1.394640 8.846425 1.405676 0.000000 7.494131 3.602878 6.521934 4.786442 3.662937 8.528434 7.933872 6.015411 9.915470 8.901525 1.412351 10.685759 10.231988 0.000000 6.793856 3.705761 5.053264 4.220251 2.846685 7.365892 6.445900 5.025943 8.724177 7.144206 1.405192 9.230734 8.531040 2.433659 0.000000 9.054071 1.375151 7.455038 6.379513 5.039393 9.744337 8.850593 7.346416 11.111854 9.524052 2.786635 11.635467 10.915382 2.409109 2.404835 0.000000 8.767419 2.319219 7.555647 6.048694 4.825537 9.691126 8.975486 7.199999 11.078381 9.825796 2.432556 11.758331 11.191876 1.387233 2.811446 1.412535 0.000000 8.180435 2.469427 6.327476 5.616353 4.242720 8.684490 7.687068 6.397602 10.024574 8.258972 2.436263 10.448907 9.653590 2.815695 1.396640 1.400159 2.456678 0.000000 5.017504 5.624819 4.228548 2.306168 1.307651 6.078425 5.601625 3.563672 7.461226 6.700515 1.471493 8.296870 7.966110 2.480308 2.514806 4.257782 3.762257 3.794026 0.000000 11.052944 1.448719 9.112565 8.481062 7.108325 11.499186 10.426816 9.262753 12.815358 10.847631 5.080565 13.140597 12.232495 4.824025 4.267911 2.419777 3.663076 2.873843 6.533964 0.000000 3.075819 13.188920 4.570401 5.708273 6.888538 2.163554 3.447462 4.519606 1.088573 3.939388 9.283353 2.167353 3.428507 10.488172 9.489800 11.848285 11.710528 10.825791 8.009845 13.653210 0.000000 4.759237 10.203618 2.760201 5.212781 5.419877 3.435167 2.162881 4.030400 3.940208 1.089426 7.307441 3.437340 2.175978 8.719592 6.752520 9.070655 9.518978 7.745855 6.701720 10.196473 5.028778 0.000000 4.976385 13.984238 5.294747 7.192784 8.109022 3.378376 3.879106 5.827301 2.155289 3.418690 10.435864 1.088752 2.159979 11.767157 10.316772 12.721282 12.846138 11.527414 9.367748 14.202800 2.493388 4.326907 0.000000 5.591803 12.700505 4.639313 7.008130 7.543968 3.862005 3.391802 5.650209 3.418379 2.151266 9.635931 2.159006 1.090543 11.038124 9.199396 11.547072 11.926017 10.237960 8.851517 12.698653 4.317501 2.504957 2.472887 0.000000 7.498212 4.462640 6.909064 4.879061 3.985664 8.713009 8.286447 6.211380 10.084179 9.366450 2.173095 10.969864 10.647295 1.090310 3.422627 3.399401 2.143949 3.906003 2.684825 5.775304 10.556002 9.298703 12.034866 11.517289 0.000000 6.195017 4.616010 4.180141 3.835577 2.534874 6.557605 5.529296 4.372618 7.882586 6.127363 2.167612 8.290775 7.520346 3.426595 1.095654 3.400041 3.907076 2.158676 2.740729 4.942218 8.711056 5.684306 9.370235 8.149844 4.328198 0.000000 9.661867 2.496004 8.585852 6.952737 5.793733 10.668340 10.005313 8.161648 12.056494 10.888119 3.429785 12.779646 12.247545 2.167744 3.898627 2.165041 1.087565 3.430816 4.646735 3.944110 12.649785 10.599605 13.865649 12.996677 2.495776 4.994280 0.000000 8.669559 2.778966 6.572138 6.246234 4.892178 8.974073 7.854872 6.846966 10.265664 8.248925 3.415214 10.549595 9.634191 3.900643 2.151804 2.175599 3.445749 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0.75161 0.58136 0.95236 0.92530 0.74209 0.14348 0.07232 0.21265 1.17445 0.81400 0.78132 0.28479 0.80767 0.93355 0.80513 -0.01567 -0.11513 0.19739 1.17432 0.81408 0.74963 0.53774 0.95024 0.90560 0.78751 0.13594 0.07177 0.24156 1.17427 0.81409 0.74597 0.51625 0.91132 0.94368 0.80464 -0.00233 0.16688 0.28452 1.17434 0.81411 0.76470 0.51210 0.89103 0.92911 0.79350 0.04820 0.23993 0.24303 1.17432 0.81428 0.75165 0.68178 0.97856 0.70001 0.97422 0.22634 0.05588 0.18344 0.51709 0.23656 0.51403 0.22508 0.51845 0.24985 0.51810 0.25053 0.51904 0.25447 0.51034 0.20899 0.51414 0.22788 0.51873 0.23180 0.49201 0.20885 0.51633 0.26847 0.51669 0.25752 0.51401 0.24089 0.51669 0.25752 -1.3881 0.7099 0.0005 1.5591 -103.8175 -99.8019 -130.3864 8.9516 0.0016 0.0010 7.5178 11.5334 -19.0511 8.9516 0.0016 0.0010 -13.7587 -35.9053 -0.0497 -65.3829 -97.8730 -0.0155 -30.7950 -12.2077 -0.0140 0.0104 -12429.7380 -1448.5038 -148.4951 212.3547 0.1955 -202.8964 -0.0186 0.0718 -0.0361 -2100.0031 -2494.4141 -314.9011 0.0019 0.0000 -41.4722 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 0 270.24499999999983 AuxInfo=1/0/N:20,13,12,10,9,14,15,17,18,19,11,16,7,6,8,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s1s3s4;s6;s7;;s9;s10s12;s11;s11;s2;s14s16;s15s16;s5s11;s2;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.623748 0.000000 2.725611 8.955614 0.000000 2.783097 7.861032 2.422097 0.000000 4.101739 6.523377 2.907153 1.383837 0.000000 1.819153 11.276696 2.414381 3.863564 4.907810 0.000000 2.682643 10.326896 1.409273 3.599232 4.290623 1.436865 0.000000 1.883024 8.885255 1.311617 1.383100 2.408213 2.524443 2.251241 0.000000 2.902193 12.653599 3.725294 5.252485 6.313511 1.406080 2.483922 3.928201 0.000000 4.033105 10.943619 2.502092 4.887666 5.367402 2.459197 1.414551 3.599425 2.867458 0.000000 6.456140 4.240694 5.220937 3.673259 2.427462 7.332763 6.629105 4.834327 8.737662 7.561413 0.000000 4.168827 13.139621 4.235729 6.187924 7.068619 2.420139 2.830312 4.808622 1.415427 2.461549 9.443755 0.000000 4.609076 12.353920 3.762377 6.035713 6.668016 2.804349 2.437085 4.677243 2.464361 1.410301 8.924696 1.419364 0.000000 7.548450 3.679094 6.580368 4.797960 3.707758 8.590620 7.981587 6.067998 9.995743 8.962152 1.425523 10.775164 10.312705 0.000000 6.970772 3.759584 5.198749 4.285831 2.903230 7.521008 6.578946 5.170777 8.894489 7.278621 1.422701 9.401242 8.683748 2.447349 0.000000 9.229418 1.400827 7.634142 6.462597 5.131905 9.923545 9.021070 7.506780 11.309245 9.711751 2.842990 11.845591 11.119500 2.440567 2.445504 0.000000 8.860713 2.381380 7.661011 6.085183 4.888124 9.795183 9.070243 7.291424 11.200341 9.937499 2.462951 11.893034 11.321397 1.403311 2.828252 1.418177 0.000000 8.374109 2.500141 6.508602 5.690412 4.308833 8.869494 7.859804 6.562105 10.226880 8.444261 2.462351 10.659775 9.854535 2.826814 1.406515 1.422076 2.460281 0.000000 5.070912 5.702035 4.220644 2.304052 1.320611 6.107236 5.590810 3.582812 7.510134 6.687962 1.462653 8.339489 7.983006 2.496171 2.522932 4.305405 3.790598 3.810276 0.000000 11.269943 1.466454 9.321789 8.579056 7.200444 11.712163 10.631180 9.450641 13.046909 11.070735 5.150270 13.384474 12.469961 4.894294 4.301822 2.455262 3.727250 2.896189 6.590710 0.000000 3.132911 13.416874 4.600484 5.780971 6.964667 2.186401 3.481152 4.557522 1.094509 3.961942 9.387553 2.184230 3.456510 10.577342 9.671395 12.049941 11.837816 11.034185 8.081350 13.888789 0.000000 4.845118 10.408222 2.754728 5.159405 5.358560 3.447505 2.166796 4.025838 3.961243 1.093916 7.341964 3.462281 2.193669 8.765371 6.861618 9.246545 9.619324 7.915552 6.659166 10.410095 5.055748 0.000000 5.067687 14.228797 5.330817 7.241428 8.154761 3.413646 3.925515 5.868665 2.172546 3.449592 10.536074 1.095249 2.183167 11.862303 10.493823 12.938614 12.986883 11.745780 9.418128 14.455581 2.505737 4.365453 0.000000 5.703319 12.928887 4.663764 7.013470 7.538051 3.899624 3.429469 5.680354 3.450665 2.170718 9.707024 2.179109 1.095348 11.115637 9.341017 11.748420 12.053823 10.432906 8.858634 12.933437 4.353455 2.527144 2.506542 0.000000 7.499223 4.544319 6.929652 4.871249 4.026245 8.733802 8.295743 6.224936 10.123326 9.390908 2.186944 11.020451 10.692007 1.097322 3.444097 3.432239 2.163534 3.924132 2.709009 5.855193 10.603460 9.311264 12.090343 11.560815 0.000000 6.410311 4.668230 4.353448 3.911308 2.577269 6.740272 5.688004 4.544750 8.078391 6.280868 2.169888 8.482764 7.690751 3.434405 1.094785 3.443313 3.922925 2.177340 2.732939 4.972053 8.918661 5.806827 9.568450 8.305116 4.342336 0.000000 9.732242 2.558892 8.683873 6.983153 5.858161 10.759455 10.092209 8.240955 12.165450 10.996294 3.463121 12.905435 12.372647 2.185628 3.922139 2.166661 1.094175 3.441976 4.680127 4.022637 12.761288 10.700718 13.996923 13.122823 2.514364 5.016887 0.000000 8.904806 2.791126 6.790493 6.337213 4.961756 9.198054 8.068672 7.042589 10.507657 8.477738 3.446544 10.801324 9.876839 3.920894 2.163758 2.196279 3.457924 1.094143 4.684674 2.593164 11.382910 7.825706 11.868587 10.351504 5.018216 2.498028 4.351314 0.000000 2.806740 8.228275 3.306912 1.030686 2.107600 4.271519 4.314415 2.078094 5.586613 5.677358 3.988228 6.679433 6.714728 4.877443 4.868308 6.831215 6.246350 6.241651 2.526242 9.083334 5.937152 6.061257 7.684021 7.740792 4.716223 4.679076 7.036211 6.999143 0.000000 5.087372 6.246006 4.828599 2.550858 2.129112 6.394522 6.113988 3.933155 7.765668 7.330676 2.197952 8.738303 8.547684 2.676350 3.493444 4.892393 4.077620 4.659672 1.110834 7.291773 8.202073 7.434773 9.787955 9.488938 2.416433 3.828846 4.778194 5.618411 2.300066 0.000000 11.090114 2.134324 9.044703 8.460388 7.086086 11.440366 10.317673 9.252966 12.750026 10.691303 5.203595 13.030926 12.077597 5.126637 4.227391 2.780346 4.098083 2.883109 6.590706 1.107337 13.618276 9.995478 14.090514 12.503256 6.127666 4.766791 4.521484 2.388588 9.024251 7.361489 0.000000 12.337590 2.048495 10.419219 9.627381 8.254425 12.806828 11.730709 10.529401 14.144487 12.164388 6.127098 14.483281 13.561782 5.712228 5.367043 3.328503 4.429448 3.967544 7.582905 1.099635 14.981615 11.491697 15.553567 14.012331 6.592705 6.067764 4.482978 3.687304 10.094369 8.220152 1.805029 0.000000 11.090201 2.134323 9.044801 8.460482 7.086175 11.440456 10.317767 9.253060 12.750114 10.691396 5.203680 13.031016 12.077688 5.126722 4.227460 2.780399 4.098154 2.883159 6.590796 1.107337 13.618363 9.995572 14.090602 12.503346 6.127756 4.766851 4.521549 2.388595 9.024346 7.361582 1.810379 1.805028 0.000000 0.9161491 0.0933418 0.0847580 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 8749 LenP2D= 27611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.52D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1215.36787419616 -1215.11150287302 0.256371323133 -1215.58837473260 -0.476871859578 -1215.63408343174 -0.045708699140 -1215.71897034340 -0.084886911657 -1215.72670392425 -0.007733580854 -1215.72806546778 -0.001361543530 -1215.72818288085 -0.000117413069 -1215.72825071358 -0.000067832723 -1215.72837221236 -0.000121498781 -1215.72836973357 0.000002478784 -1215.72837290892 -0.000003175346 -1215.72837285234 0.000000056577 -1215.72837293316 -0.000000080814 -1215.72837293582 -0.000000002661 -1215.72837293601 -0.000000000197 -1215.72837293605 -0.000000000031 -1215.72837293604 0.000000000007 -1215.72837294 18 1.211512122081e+03 -5.716351781899e+03 1.855993433268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.46130989e-01 2.79277545e-01 2.00983543e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000064322 0.041715376 0.000007330 -0.010950267 -0.000081947 -0.000002971 -0.003737965 -0.004766951 -0.000000718 0.005065047 -0.012646377 0.000003887 0.004602965 -0.001431093 -0.000004084 -0.002804496 -0.013154704 -0.000003104 -0.018895345 -0.000784741 -0.000001137 0.004034554 -0.000274779 -0.000003591 0.008931546 0.008139776 0.000002145 -0.006184944 -0.004040076 -0.000001032 0.013929185 0.011824603 -0.000002590 0.009935795 -0.002866432 0.000000552 0.006212746 -0.011026889 -0.000001532 0.000243857 0.006800811 0.000000204 0.008433979 -0.010082508 -0.000000772 -0.009585508 0.012756411 0.000001757 0.001064803 0.000095488 0.000000381 0.003623519 -0.004178383 -0.000000677 -0.015252025 -0.008093809 0.000007536 -0.011985001 0.005745049 0.000002385 0.002786162 0.002899975 0.000000769 -0.002195893 -0.001542199 -0.000000490 0.004415531 -0.000009012 0.000000300 0.001432837 -0.003087504 -0.000000399 0.000968216 0.004676482 -0.000000475 0.000615589 0.002611451 0.000000255 -0.004000196 0.000429380 -0.000000058 -0.000529656 -0.005993168 0.000000749 0.000015881 0.002771507 -0.000000832 0.004828524 0.005558499 -0.000003524 0.002829403 -0.006853639 -0.005076489 -0.000612287 -0.008254036 0.000000409 0.002827765 -0.006856561 0.005075816 0.041715376 0.007014474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1215.73794756139 -1215.73800842804 -0.000060866649 -1215.73798720211 0.000021225934 -1215.73801861714 -0.000031415037 -1215.73815957124 -0.000140954092 -1215.73815951061 0.000000060625 -1215.73815976917 -0.000000258559 -1215.73815989004 -0.000000120866 -1215.73815993212 -0.000000042086 -1215.73815993323 -0.000000001109 -1215.73815993338 -0.000000000147 -1215.73815993340 -0.000000000017 -1215.73815993340 0.000000000000 -1215.73815993 13 1.210713355062e+03 -5.681665991900e+03 1.839103211743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74107 1.22731 0.97845 1.00666 1.08727 0.85156 1.79001 1.79624 1.80880 0.21182 0.21088 0.20946 0.59454 0.67515 0.82902 0.35878 0.52312 0.91083 1.13233 0.85936 0.94608 0.90049 1.09187 1.03056 1.30558 0.31051 0.20633 0.47803 1.15970 0.83037 0.88294 0.72935 1.01252 1.00501 0.92508 0.10812 0.04639 0.29083 1.15913 0.83115 0.82902 0.70794 0.92540 0.96915 1.20985 0.08000 0.15540 0.45312 1.15990 0.83010 0.90168 0.78277 0.85275 1.12983 0.87888 -0.04668 0.22328 0.26711 1.17441 0.81388 0.74303 0.66913 0.93561 0.81542 0.83399 0.03001 0.00850 0.28242 1.17440 0.81398 0.77014 0.33004 0.83145 0.93426 0.81713 0.02242 -0.25630 0.20881 1.17447 0.81415 0.77204 0.44777 0.83847 0.86453 0.82944 0.08220 0.13637 0.23195 1.17436 0.81413 0.75116 0.53752 0.90530 0.93605 0.77827 0.03953 0.10325 0.23238 1.17437 0.81410 0.75336 0.53852 0.92848 0.92199 0.76623 0.05612 0.13999 0.23846 1.17433 0.81402 0.75606 0.40639 0.90082 0.91550 0.80023 -0.15141 -0.29281 0.21463 1.17441 0.81420 0.75466 0.52441 0.93685 0.90017 0.76668 0.15179 -0.03216 0.25224 1.17441 0.81419 0.75550 0.51713 0.91173 0.93291 0.76017 -0.01257 0.10640 0.25295 1.17440 0.81406 0.75237 0.55050 0.91641 0.93582 0.75578 0.04721 0.16303 0.25626 1.17439 0.81398 0.75186 0.58835 0.94690 0.91952 0.73979 0.14167 0.08175 0.21717 1.17449 0.81404 0.77891 0.31223 0.79129 0.92982 0.80038 -0.00819 -0.11893 0.20095 1.17434 0.81411 0.74908 0.54553 0.94303 0.90163 0.78558 0.12645 0.06824 0.24574 1.17432 0.81411 0.74627 0.53097 0.90366 0.93666 0.79636 -0.00726 0.15806 0.28575 1.17436 0.81411 0.76485 0.51639 0.89057 0.91977 0.79328 0.04128 0.23449 0.24658 1.17435 0.81432 0.74858 0.68844 0.97499 0.69360 0.96617 0.23079 0.05813 0.18773 0.51423 0.24355 0.51220 0.23188 0.51534 0.25655 0.51555 0.25574 0.51538 0.26001 0.51075 0.21128 0.51127 0.23640 0.51516 0.24181 0.49164 0.21439 0.51337 0.28359 0.51138 0.26422 0.51280 0.24053 0.51138 0.26422 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 S O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.189030 -0.261146 0.009692 -0.320165 0.020384 -0.306420 0.353688 -0.191408 -0.271963 -0.331632 0.462223 -0.243253 -0.212821 -0.365843 -0.375356 0.325015 -0.353734 -0.338900 -0.395679 -0.537096 0.242224 0.255918 0.228111 0.228713 0.224609 0.277969 0.252328 0.243036 0.293969 0.203040 0.224400 0.246669 0.224399 0.00000 -6.49477789e-01 2.08888467e-01 -1.90582915e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6508 0.5309 0.0000 1.7341 -103.6682 -99.9637 -131.1962 9.4960 0.0003 0.0005 7.9412 11.6457 -19.5868 9.4960 0.0003 0.0005 -15.7473 -43.2790 -0.0498 -70.5449 -108.8999 -0.0204 -32.7437 -13.6394 -0.0130 0.0028 -12823.9210 -1457.0760 -150.3179 247.9360 0.1153 -230.3837 -0.0184 0.0922 -0.0254 -2135.9016 -2594.9259 -317.5610 -0.0039 0.0141 -56.8962 0 -1215.7381599 4.664E-9 2.55E-4 5.904077,8.6582642,-14.5623412,7.0600349,0.0002207,0.0003774 C01 [X(C15H13N3O1S1)] -0.6494778 0.2088885 -0.0000191 @ 0.000012560 0.000327350 -0.000000106 0.000427428 -0.000014539 -0.000001115 0.000649155 0.000252870 0.000000185 0.000361760 0.000863135 0.000000363 -0.000157513 -0.000551334 -0.000000202 0.000277683 -0.000713195 -0.000000017 -0.000499586 0.000484018 0.000000003 -0.000835720 -0.000837906 -0.000000117 -0.000248632 0.000546510 0.000000029 0.000055377 -0.000259376 0.000000000 -0.000213906 0.000057186 0.000000264 0.000078458 -0.000275713 -0.000000016 0.000011792 0.000199567 0.000000000 0.000273772 0.000061352 0.000000085 -0.000147869 0.000011074 -0.000000036 0.000041109 -0.000187441 0.000000718 -0.000420690 0.000052727 0.000000018 -0.000309749 -0.000171092 -0.000000087 0.000607652 0.000554225 -0.000000553 0.000262658 -0.000029549 0.000000668 -0.000074975 -0.000114989 -0.000000002 0.000067571 0.000016064 -0.000000011 -0.000048486 -0.000029312 0.000000003 -0.000014924 0.000025336 0.000000004 -0.000003815 -0.000066202 0.000000008 0.000007509 0.000017588 -0.000000014 0.000149375 -0.000034819 0.000000027 -0.000130723 0.000007011 -0.000000160 0.000037589 -0.000141592 0.000000058 -0.000058324 -0.000184892 0.000000076 -0.000085111 0.000087171 0.000130209 0.000013542 -0.000038351 0.000000089 -0.000084967 0.000087117 -0.000130371 270.24499999999983 AuxInfo=1/0/N:20,13,12,10,9,14,15,17,18,19,11,16,7,6,8,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s1s3s4;s6;s7;;s9;s10s12;s11;s11;s2;s14s16;s15s16;s5s11;s2;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000220696 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24499999999983 0 1 AuxInfo=1/0/N:20,13,12,10,9,14,15,17,18,19,11,16,7,6,8,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s1s3s4;s6;s7;;s9;s10s12;s11;s11;s2;s14s16;s15s16;s5s11;s2;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23741.inp" -scrdir="/scratch/" chk=000220696-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220696 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000909 0.000257 0.017316 0.005287 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.956948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1416.1112531030 234 544 234 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 33 33 33 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 0 270.24499999999983 AuxInfo=1/0/N:20,13,12,10,9,14,15,17,18,19,11,16,7,6,8,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s1s3s4;s6;s7;;s9;s10s12;s11;s11;s2;s14s16;s15s16;s5s11;s2;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.623749 0.000000 2.725611 8.955613 0.000000 2.783097 7.861032 2.422097 0.000000 4.101740 6.523376 2.907153 1.383838 0.000000 1.819152 11.276695 2.414381 3.863564 4.907810 0.000000 2.682642 10.326896 1.409273 3.599231 4.290623 1.436864 0.000000 1.883024 8.885255 1.311616 1.383100 2.408214 2.524442 2.251240 0.000000 2.902192 12.653598 3.725295 5.252485 6.313511 1.406081 2.483922 3.928201 0.000000 4.033105 10.943619 2.502093 4.887667 5.367402 2.459197 1.414552 3.599425 2.867458 0.000000 6.456141 4.240694 5.220937 3.673259 2.427462 7.332763 6.629105 4.834327 8.737662 7.561414 0.000000 4.168827 13.139621 4.235730 6.187924 7.068620 2.420140 2.830313 4.808622 1.415427 2.461549 9.443756 0.000000 4.609075 12.353919 3.762377 6.035713 6.668016 2.804349 2.437085 4.677242 2.464360 1.410301 8.924696 1.419364 0.000000 7.548450 3.679094 6.580368 4.797960 3.707757 8.590619 7.981586 6.067998 9.995743 8.962152 1.425523 10.775164 10.312705 0.000000 6.970772 3.759584 5.198749 4.285832 2.903230 7.521007 6.578946 5.170777 8.894489 7.278621 1.422702 9.401243 8.683748 2.447350 0.000000 9.229418 1.400827 7.634141 6.462597 5.131904 9.923544 9.021070 7.506780 11.309245 9.711750 2.842990 11.845590 11.119499 2.440567 2.445504 0.000000 8.860714 2.381380 7.661011 6.085184 4.888124 9.795183 9.070243 7.291425 11.200342 9.937500 2.462951 11.893035 11.321397 1.403312 2.828252 1.418178 0.000000 8.374110 2.500141 6.508602 5.690412 4.308832 8.869493 7.859804 6.562105 10.226880 8.444261 2.462351 10.659775 9.854534 2.826815 1.406514 1.422075 2.460281 0.000000 5.070913 5.702035 4.220644 2.304052 1.320611 6.107236 5.590809 3.582812 7.510134 6.687962 1.462653 8.339490 7.983006 2.496171 2.522933 4.305405 3.790599 3.810276 0.000000 11.269943 1.466454 9.321789 8.579056 7.200443 11.712163 10.631180 9.450641 13.046909 11.070735 5.150270 13.384474 12.469960 4.894294 4.301821 2.455262 3.727250 2.896188 6.590710 0.000000 3.132910 13.416874 4.600484 5.780970 6.964667 2.186401 3.481152 4.557521 1.094509 3.961942 9.387553 2.184231 3.456511 10.577341 9.671395 12.049941 11.837816 11.034185 8.081349 13.888789 0.000000 4.845118 10.408222 2.754728 5.159405 5.358560 3.447505 2.166797 4.025838 3.961243 1.093916 7.341964 3.462281 2.193669 8.765371 6.861618 9.246545 9.619324 7.915552 6.659166 10.410095 5.055748 0.000000 5.067686 14.228796 5.330817 7.241428 8.154761 3.413646 3.925515 5.868664 2.172546 3.449592 10.536074 1.095248 2.183168 11.862303 10.493823 12.938613 12.986883 11.745779 9.418128 14.455580 2.505737 4.365453 0.000000 5.703319 12.928887 4.663764 7.013470 7.538052 3.899624 3.429470 5.680354 3.450665 2.170718 9.707025 2.179109 1.095348 11.115637 9.341017 11.748419 12.053824 10.432906 8.858634 12.933437 4.353455 2.527144 2.506542 0.000000 7.499224 4.544319 6.929652 4.871249 4.026245 8.733802 8.295742 6.224937 10.123326 9.390908 2.186943 11.020451 10.692006 1.097322 3.444098 3.432239 2.163535 3.924132 2.709009 5.855193 10.603459 9.311264 12.090342 11.560815 0.000000 6.410311 4.668230 4.353448 3.911309 2.577269 6.740271 5.688004 4.544750 8.078392 6.280868 2.169889 8.482765 7.690751 3.434405 1.094785 3.443313 3.922925 2.177340 2.732940 4.972052 8.918661 5.806827 9.568450 8.305116 4.342337 0.000000 9.732243 2.558893 8.683873 6.983153 5.858161 10.759455 10.092209 8.240955 12.165451 10.996294 3.463121 12.905436 12.372647 2.185628 3.922139 2.166662 1.094175 3.441976 4.680127 4.022638 12.761287 10.700718 13.996923 13.122823 2.514364 5.016887 0.000000 8.904806 2.791126 6.790493 6.337213 4.961755 9.198053 8.068672 7.042589 10.507657 8.477738 3.446544 10.801324 9.876839 3.920894 2.163757 2.196279 3.457925 1.094143 4.684673 2.593164 11.382910 7.825706 11.868586 10.351504 5.018216 2.498027 4.351315 0.000000 2.806740 8.228275 3.306912 1.030685 2.107601 4.271518 4.314414 2.078094 5.586613 5.677358 3.988229 6.679433 6.714728 4.877443 4.868309 6.831216 6.246351 6.241651 2.526242 9.083334 5.937151 6.061257 7.684020 7.740791 4.716223 4.679077 7.036211 6.999143 0.000000 5.087372 6.246006 4.828599 2.550858 2.129112 6.394521 6.113988 3.933156 7.765668 7.330677 2.197953 8.738303 8.547683 2.676350 3.493444 4.892393 4.077621 4.659673 1.110835 7.291773 8.202072 7.434773 9.787955 9.488938 2.416433 3.828847 4.778195 5.618411 2.300066 0.000000 11.090115 2.134324 9.044704 8.460389 7.086086 11.440366 10.317674 9.252966 12.750026 10.691304 5.203596 13.030927 12.077597 5.126637 4.227392 2.780346 4.098083 2.883110 6.590707 1.107337 13.618276 9.995478 14.090514 12.503257 6.127667 4.766791 4.521485 2.388589 9.024251 7.361490 0.000000 12.337590 2.048495 10.419219 9.627381 8.254425 12.806828 11.730708 10.529401 14.144487 12.164388 6.127098 14.483281 13.561781 5.712228 5.367043 3.328503 4.429449 3.967544 7.582905 1.099635 14.981614 11.491696 15.553566 14.012330 6.592706 6.067764 4.482978 3.687304 10.094369 8.220152 1.805029 0.000000 11.090202 2.134324 9.044800 8.460483 7.086174 11.440456 10.317766 9.253059 12.750114 10.691396 5.203680 13.031015 12.077687 5.126722 4.227459 2.780399 4.098155 2.883159 6.590796 1.107338 13.618362 9.995572 14.090602 12.503345 6.127756 4.766851 4.521549 2.388595 9.024346 7.361583 1.810380 1.805029 0.000000 C15H13N3OS 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 0 270.24499999999983 AuxInfo=1/0/N:20,13,12,10,9,14,15,17,18,19,11,16,7,6,8,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s1s3s4;s6;s7;;s9;s10s12;s11;s11;s2;s14s16;s15s16;s5s11;s2;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9161490 0.0933418 0.0847580 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= 11325 NPrTT= 57749 LenC2= 8749 LenP2D= 27611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.52D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1215.39362109765 -1215.07517651478 0.318444582868 -1215.59339280768 -0.518216292901 -1215.65318789220 -0.059795084517 -1215.72580540357 -0.072617511373 -1215.73565429610 -0.009848892528 -1215.73772564669 -0.002071350594 -1215.73791568255 -0.000190035862 -1215.73799155433 -0.000075871774 -1215.73799419229 -0.000002637960 -1215.73814477546 -0.000150583177 -1215.73814392406 0.000000851399 -1215.73814511559 -0.000001191530 -1215.73814519630 -0.000000080707 -1215.73814523895 -0.000000042648 -1215.73814524227 -0.000000003316 -1215.73814524244 -0.000000000179 -1215.73814524246 -0.000000000019 -1215.73814524246 0.000000000001 -1215.73814524 19 1.210713458210e+03 -5.681666042534e+03 1.839103185978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500132. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.62D+03 3.45D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.06D+02 3.70D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.76D+00 1.45D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.42D-03 5.11D-03. 83 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.28D-07 4.10D-05. 20 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.51D-11 5.91D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.00D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 489.428 -12.682 224.165 0.005 -0.004 80.655 862.080 -28.448 500.553 0.008 -0.010 120.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14050.700S Tue Dec 5 18:45:26 2017 -88.11649 -18.80066 -14.07987 -14.04595 -13.99966 -10.00369 -9.97267 -9.95667 -9.94704 -9.94360 -9.94194 -9.92056 -9.91653 -9.91552 -9.91356 -9.91105 -9.90974 -9.90781 -9.90637 -9.90571 -7.71775 -5.73982 -5.73608 -5.72808 -0.97576 -0.95704 -0.88582 -0.80325 -0.77929 -0.76860 -0.72626 -0.70040 -0.68687 -0.67413 -0.65826 -0.64262 -0.59374 -0.57781 -0.56362 -0.54095 -0.53144 -0.53019 -0.49293 -0.47901 -0.47141 -0.44028 -0.43421 -0.42462 -0.41880 -0.41725 -0.40470 -0.40340 -0.38971 -0.38361 -0.38101 -0.37217 -0.36132 -0.35365 -0.34414 -0.34135 -0.32380 -0.31931 -0.31174 -0.30183 -0.28680 -0.28542 -0.26563 -0.24728 -0.24453 -0.23503 -0.22364 -0.20912 -0.20720 -0.17620 -0.08286 -0.04526 -0.04085 -0.03628 -0.03563 0.00124 0.01464 0.02392 0.03780 0.05119 0.08601 0.09379 0.09752 0.10456 0.10746 0.11417 0.13066 0.13520 0.14045 0.14284 0.15335 0.15476 0.15812 0.16339 0.17440 0.17933 0.19049 0.19720 0.21071 0.21434 0.22004 0.22576 0.23513 0.24737 0.25782 0.26064 0.26572 0.27199 0.27801 0.28715 0.29314 0.29338 0.29836 0.30915 0.31474 0.32940 0.32948 0.33537 0.34676 0.35013 0.35801 0.35852 0.36230 0.36506 0.37158 0.37717 0.38039 0.38627 0.38846 0.39002 0.40590 0.40621 0.40741 0.41439 0.41772 0.42261 0.42884 0.43026 0.43166 0.43640 0.44611 0.45465 0.47758 0.49264 0.49499 0.49859 0.50731 0.52077 0.53722 0.55112 0.56144 0.57428 0.58130 0.60801 0.61053 0.61630 0.62025 0.62691 0.63141 0.64369 0.65478 0.65869 0.67187 0.68772 0.70203 0.72199 0.72926 0.76201 0.77598 0.77859 0.80370 0.81934 0.85243 0.88514 0.89123 0.91468 0.92879 0.93312 0.94248 0.95073 0.96899 0.99158 1.00755 1.01129 1.02232 1.03975 1.04258 1.06581 1.07123 1.09692 1.10761 1.12479 1.14061 1.15661 1.18003 1.19926 1.20735 1.27533 1.28235 1.33214 1.38384 1.44663 1.46524 1.48455 1.53722 1.77139 5.09062 5.11873 5.20869 7.47138 22.27021 22.28908 22.44962 22.50519 22.50808 22.53762 22.56787 22.57145 22.57948 22.64319 22.65871 22.66531 22.71710 22.77224 22.77448 31.43037 31.52360 31.54927 41.54833 191.73996 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 S O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.189043 -0.261163 0.009751 -0.320156 0.020364 -0.306417 0.353653 -0.191497 -0.271960 -0.331594 0.462203 -0.243233 -0.212826 -0.365864 -0.375324 0.325120 -0.353695 -0.338964 -0.395681 -0.537118 0.242215 0.255913 0.228109 0.228711 0.224608 0.277976 0.252321 0.243019 0.293974 0.203047 0.224400 0.246667 0.224399 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 S O N N N C C C C C C C C C C C C C C C 0.189043 -0.261163 0.009751 -0.026181 0.020364 -0.306417 0.353653 -0.191497 -0.029745 -0.075682 0.462203 -0.015125 0.015885 -0.141257 -0.097348 0.325120 -0.101374 -0.095945 -0.192634 0.158348 0.00000 6.39250915e-01 -2.38323572e-01 -1.90323746e-05 4.89428092e+02 -1.26823359e+01 2.24165135e+02 4.99783683e-03 -3.78888065e-03 8.06546542e+01 -1.9493 -0.0020 -0.0014 0.0004 4.2160 7.1931 26.7594 30.9862 35.3178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7110 30.9787 35.2743 68.6783 105.2817 116.2263 145.4868 181.3144 190.3509 195.9665 214.7298 231.3473 253.7494 309.4824 310.7493 380.2274 389.1507 394.2915 418.4954 431.1196 480.3303 489.3814 509.5976 520.5512 533.3293 566.8432 568.7243 581.1643 620.7161 629.0008 672.4456 727.4749 734.6172 734.8942 760.2123 766.8694 823.4044 836.9796 852.9237 858.7424 894.4647 926.0107 938.9773 962.2844 978.9343 979.1694 984.0555 999.6670 1012.0808 1025.8442 1035.6317 1111.7890 1113.1928 1116.0808 1145.2161 1157.2209 1168.6722 1175.7850 1228.0961 1244.7934 1248.6775 1287.7056 1307.6355 1338.2256 1371.5268 1379.6667 1427.7062 1433.6579 1438.6741 1443.8034 1468.1755 1472.8855 1499.8005 1522.8890 1559.1853 1564.4678 1582.2347 1586.7512 1621.5234 1630.8534 2956.0906 2961.8992 3051.0803 3121.4297 3128.0541 3133.8500 3147.4328 3149.2372 3162.8242 3166.8395 3170.0743 3174.5729 3392.2567 5.0590 5.7314 4.9234 4.7977 3.8217 6.0202 5.5990 5.7712 8.3367 2.9568 1.8926 3.7266 1.7550 5.6450 5.5982 7.3509 4.2666 7.3442 3.0966 3.1971 9.5907 5.1123 5.8470 3.0611 3.1380 6.6251 1.7617 2.8722 7.8214 7.1140 7.0419 2.7968 6.2162 3.6760 1.4853 6.2453 1.2575 1.5776 5.5820 1.3776 6.2032 1.4597 1.3796 1.4137 1.3181 1.3492 8.8558 2.6092 3.1990 4.7012 4.1564 1.5616 1.2583 1.4613 2.9829 1.3390 1.0973 1.2271 2.2951 2.4318 1.8799 2.1939 1.3906 1.9364 4.3712 3.5417 3.5490 2.9778 1.2342 2.7292 1.0497 1.0822 2.1911 1.7008 6.8882 6.4620 6.8255 5.7401 6.3294 9.8439 1.0864 1.0331 1.1041 1.0896 1.0995 1.0854 1.0906 1.0876 1.0958 1.0950 1.0964 1.0992 1.0752 0.0021 0.0032 0.0036 0.0133 0.0250 0.0479 0.0698 0.1118 0.1780 0.0669 0.0514 0.1175 0.0666 0.3186 0.3185 0.6262 0.3807 0.6727 0.3195 0.3501 1.3037 0.7214 0.8946 0.4887 0.5259 1.2542 0.3357 0.5716 1.7755 1.6583 1.8761 0.8721 1.9765 1.1697 0.5057 2.1640 0.5023 0.6511 2.3926 0.5985 2.9241 0.7375 0.7167 0.7713 0.7443 0.7621 5.0526 1.5363 1.9306 2.9149 2.6265 1.1373 0.9187 1.0725 2.3050 1.0565 0.8830 0.9995 2.0395 2.2201 1.7270 2.1434 1.4009 2.0431 4.8446 3.9720 4.2622 3.6061 1.5051 3.3520 1.3332 1.3833 2.9038 2.3240 9.8662 9.3185 10.0676 8.5151 9.8052 15.4259 5.5934 5.3398 6.0556 6.2550 6.3388 6.2806 6.3652 6.3554 6.4583 6.4704 6.4916 6.5271 7.2899 0.5892 0.7690 0.1524 0.0017 12.2485 3.9313 0.2865 0.0530 1.3635 17.8833 12.6847 0.0843 4.5579 1.6460 13.2465 13.8199 0.0095 9.1340 0.0426 8.8424 1.6827 17.7827 1.7293 0.2773 28.2567 11.6602 49.1699 23.6081 37.6173 2.2538 5.2616 14.9526 5.0593 1.2124 89.6692 26.9405 1.8821 64.1113 12.9929 1.3983 36.9275 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