Gaussian 09 GINC-KIMIK2068 CBGUSER 000295252 EM64L-G09RevD.01 16-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 256.1720999999999 0 1 AuxInfo=1/0/N:20,19,17,18,13,11,15,16,9,8,10,7,6,14,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s5;s8;s2s4s5;s9s11;s1s3s7;s10;s10;s15;s16;s17s18;s1;s4;s8;s9;s11;s13;s5;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19561.inp" -scrdir="/scratch/" chk=000295252.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 000295252 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 15 15 16 16 17 17 18 18 19 20 20 20 14 20 12 14 6 12 21 10 12 26 7 8 9 14 11 22 13 23 15 16 13 24 25 17 27 18 28 19 29 19 30 31 32 33 34 1.3752 1.4552 1.2158 1.2235 1.4151 1.4291 1.0468 1.4345 1.4142 1.0237 1.4238 1.4145 1.4131 1.466 1.3859 1.0982 1.3855 1.0954 1.4114 1.4041 1.4074 1.0924 1.0876 1.3949 1.0867 1.3961 1.0949 1.3989 1.0899 1.3982 1.0905 1.0872 1.0947 1.0946 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 6 6 12 10 10 12 4 4 7 6 6 9 6 6 11 7 7 13 5 5 15 8 8 13 2 2 4 9 9 11 1 1 3 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 1 1 32 32 33 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 12 21 21 12 26 26 7 8 8 9 14 14 11 22 22 13 23 23 15 16 16 13 24 24 4 5 5 11 25 25 3 7 7 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 32 33 34 33 34 34 116.2126 125.3575 115.9471 118.6954 124.819 115.6597 119.5214 118.6997 122.0634 119.2369 119.0023 121.6772 119.3205 120.2877 119.8094 119.9029 121.1494 118.4794 120.3712 116.5774 122.8632 120.5594 120.8407 119.6523 119.507 123.6303 124.2205 112.1492 119.483 120.5769 119.9402 120.1518 111.9722 127.876 119.2008 121.0433 119.7559 119.1469 120.7729 120.0803 120.6091 119.5006 119.8903 120.7949 119.2904 119.9146 119.6889 120.1315 120.1796 109.6006 109.5598 102.2515 110.7541 112.162 112.165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 14 12 12 21 21 6 6 21 21 12 12 26 26 10 10 26 26 4 4 8 8 4 4 7 7 6 6 14 14 6 6 9 9 6 6 22 22 7 7 23 23 5 5 16 16 5 5 15 15 8 8 24 24 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 20 20 20 6 6 6 6 12 12 12 12 10 10 10 10 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 7 32 33 34 7 8 7 8 2 5 2 5 15 16 15 16 2 4 2 4 9 14 9 14 11 22 11 22 13 23 13 23 1 3 1 3 13 24 13 24 11 25 11 25 17 27 17 27 18 28 18 28 9 25 9 25 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 -0.0202 179.9792 60.5382 -61.1778 179.6876 -179.974 0.0282 0.0227 -179.9751 -0.0685 179.9298 179.9348 -0.0669 -179.9511 0.0509 0.05 -179.948 -0.0432 179.9585 179.9556 -0.0426 -179.9922 0.0095 0.0056 -179.9926 179.9914 -0.0025 -0.0063 179.9997 0.0007 -179.995 179.999 0.0033 179.9884 -0.0122 -0.0098 179.9896 0.0007 -179.9992 179.9947 -0.0052 -0.0064 179.992 179.9893 -0.0123 -179.998 0.0034 0.0001 -179.9985 179.9988 -0.0025 0.0008 179.9995 0.0057 -179.9927 -179.9944 0.0072 -0.0006 180.0 179.9981 -0.0014 -0.0013 179.9992 -179.9999 0.0006 0.0001 -179.9996 179.9996 -0.0001 0.0008 -179.9995 -179.9997 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 57078 LenC2= 9214 LenP2D= 29439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.76D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00938 0.01234 0.01237 0.01306 0.01372 0.01400 0.01487 0.01504 0.01653 0.01739 0.01763 0.01812 0.01996 0.02020 0.02033 0.02045 0.02049 0.02085 0.02097 0.02108 0.02110 0.02120 0.02127 0.02127 0.02133 0.02147 0.02196 0.05122 0.06584 0.10093 0.10647 0.12943 0.15497 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16016 0.16039 0.16267 0.20636 0.21938 0.22001 0.22041 0.22257 0.22694 0.23174 0.23630 0.23930 0.24590 0.24982 0.25000 0.25188 0.30309 0.33389 0.33838 0.34168 0.34201 0.34275 0.34281 0.34538 0.34555 0.34754 0.34857 0.35100 0.35135 0.35206 0.36330 0.36746 0.37232 0.38971 0.39725 0.40953 0.41054 0.41490 0.41991 0.42151 0.42964 0.43742 0.43955 0.44565 0.45104 0.45937 0.46406 0.46681 0.47543 0.51000 0.56873 0.71902 0.76497 0.94414 RFO step: Lambda=-4.45498161D-07. 1 2 3 0.00138531 0.00000162 0.00000000 0.00000039 0.00000013 0.00000013 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 2.62502 2.80043 2.39261 2.41302 2.65347 2.66171 1.96707 2.68812 2.65228 1.93327 2.73208 2.69326 2.69058 2.78904 2.65547 2.06176 2.65093 2.06557 2.68849 2.68565 2.68150 2.07098 2.06803 2.66252 2.07552 2.66765 2.06165 2.67324 2.07054 2.67135 2.07108 2.06939 2.08374 2.08378 2.07631 2.02260 2.23248 1.95966 2.09104 2.23451 2.00396 2.04471 2.06476 2.14481 2.07362 2.08490 2.10729 2.09099 2.09746 2.06711 2.11861 2.11350 2.06111 2.10858 2.04087 2.15609 2.08623 2.11786 2.07414 2.09119 2.18020 2.16806 1.93493 2.07904 2.10058 2.10356 2.10601 1.98506 2.19212 2.10175 2.09133 2.09010 2.08164 2.08363 2.11791 2.09967 2.08490 2.09861 2.11874 2.07328 2.09116 2.07834 2.10110 2.10375 1.92494 1.92471 1.82485 1.90611 1.94123 1.94110 -0.00021 3.14127 1.05139 -1.05531 3.13977 3.14005 -0.00148 -0.00041 3.14125 -0.00114 -3.13996 3.13924 0.00042 3.14159 -0.00022 -0.00123 3.14015 -0.00054 3.13830 -3.14088 -0.00204 3.14144 -0.00038 -0.00022 3.14115 -3.14148 0.00015 0.00017 -3.14137 0.00014 -3.14152 -3.14123 0.00030 -3.14127 0.00020 0.00009 3.14156 -0.00005 3.14150 3.14150 -0.00014 -0.00001 -3.14159 -3.14153 0.00007 3.14133 -0.00029 -0.00006 3.14151 -3.14136 0.00008 0.00001 3.14145 -0.00004 3.14154 -3.14158 -0.00001 0.00008 -3.14156 -3.14149 0.00005 0.00000 3.14150 -3.14143 0.00007 -0.00006 3.14153 3.14158 -0.00001 0.00002 -3.14157 -3.14148 0.00012 -0.00021 0.00001 -0.00004 0.00007 -0.00001 -0.00002 -0.00001 -0.00004 -0.00008 0.00000 -0.00011 -0.00001 -0.00008 -0.00010 -0.00001 -0.00002 -0.00004 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00009 -0.00009 0.00000 -0.00007 0.00006 0.00001 -0.00012 0.00012 -0.00001 0.00006 -0.00007 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00007 0.00007 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00008 -0.00007 0.00007 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00008 -0.00002 0.00014 0.00003 -0.00005 -0.00016 0.00011 -0.00011 -0.00019 0.00003 0.00000 0.00000 -0.00015 -0.00028 -0.00003 -0.00001 -0.00005 0.00003 -0.00006 -0.00003 -0.00012 -0.00001 -0.00002 -0.00011 0.00000 -0.00008 0.00002 -0.00004 -0.00002 -0.00010 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00014 0.00015 -0.00017 0.00002 -0.00004 0.00013 -0.00010 -0.00004 0.00015 -0.00011 0.00011 -0.00003 -0.00008 0.00000 -0.00009 0.00009 -0.00004 0.00000 0.00004 0.00011 -0.00007 -0.00004 0.00004 -0.00006 0.00002 0.00001 -0.00022 0.00021 0.00000 -0.00005 0.00005 -0.00024 0.00004 0.00020 0.00004 -0.00007 0.00003 0.00000 -0.00007 0.00007 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00004 0.00002 0.00014 -0.00016 -0.00034 -0.00028 -0.00029 0.00016 0.00028 0.00028 0.00040 0.00119 -0.00116 0.00106 -0.00129 -0.00002 -0.00005 0.00012 0.00009 -0.00107 0.00126 -0.00121 0.00111 0.00022 0.00030 0.00011 0.00019 -0.00019 -0.00010 -0.00007 0.00002 -0.00008 -0.00002 -0.00016 -0.00010 0.00038 0.00006 0.00046 0.00014 0.00000 0.00004 -0.00009 -0.00005 0.00002 0.00004 -0.00005 -0.00003 -0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00054 0.00010 -0.00013 0.00009 0.00003 0.00003 -0.00005 0.00008 0.00008 -0.00003 -0.00014 -0.00002 0.00005 0.00008 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00002 0.00015 0.00000 0.00001 0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00008 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00005 -0.00019 0.00024 -0.00010 0.00004 0.00006 -0.00016 0.00005 0.00011 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00006 0.00007 -0.00002 0.00006 -0.00005 0.00018 0.00007 -0.00025 0.00001 0.00004 -0.00005 0.00032 -0.00006 -0.00027 -0.00007 0.00009 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00009 -0.00006 0.00002 0.00002 -0.00003 -0.00011 -0.00007 -0.00001 0.00008 0.00002 0.00008 -0.00031 0.00037 0.00093 0.00095 0.00089 -0.00017 -0.00028 -0.00050 -0.00060 0.00013 -0.00042 0.00047 -0.00008 -0.00018 -0.00020 -0.00008 -0.00010 -0.00015 0.00040 -0.00025 0.00030 -0.00024 -0.00032 -0.00015 -0.00023 0.00020 0.00012 0.00009 0.00001 0.00011 0.00002 0.00019 0.00010 -0.00061 0.00011 -0.00069 0.00003 0.00000 -0.00005 0.00008 0.00003 -0.00002 -0.00005 0.00007 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00046 0.00008 0.00001 0.00012 -0.00002 -0.00012 0.00006 -0.00004 -0.00012 0.00001 -0.00015 -0.00002 -0.00010 -0.00020 -0.00002 -0.00002 -0.00007 0.00007 -0.00005 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00010 0.00010 -0.00036 0.00026 -0.00014 0.00017 -0.00004 -0.00021 0.00020 0.00001 0.00010 -0.00003 -0.00007 -0.00007 -0.00005 0.00011 -0.00007 0.00000 0.00007 0.00011 -0.00013 0.00003 0.00002 0.00000 -0.00002 0.00019 -0.00015 -0.00004 0.00000 -0.00001 0.00000 0.00008 -0.00002 -0.00006 -0.00003 0.00002 0.00001 -0.00001 -0.00008 0.00009 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00011 -0.00008 -0.00001 0.00004 0.00006 0.00009 -0.00017 0.00021 0.00059 0.00066 0.00060 -0.00002 0.00000 -0.00022 -0.00020 0.00132 -0.00158 0.00154 -0.00136 -0.00020 -0.00025 0.00004 -0.00001 -0.00122 0.00166 -0.00146 0.00141 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00002 0.00002 0.00003 0.00003 0.00001 0.00003 0.00001 -0.00023 0.00017 -0.00023 0.00017 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00006 -0.00005 -0.00002 -0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 2.62456 2.80052 2.39262 2.41314 2.65344 2.66158 1.96713 2.68808 2.65216 1.93327 2.73193 2.69324 2.69047 2.78884 2.65545 2.06174 2.65086 2.06563 2.68844 2.68564 2.68154 2.07098 2.06803 2.66251 2.07551 2.66759 2.06166 2.67318 2.07054 2.67134 2.07107 2.06938 2.08373 2.08376 2.07630 2.02250 2.23258 1.95930 2.09130 2.23437 2.00414 2.04468 2.06455 2.14501 2.07363 2.08500 2.10726 2.09092 2.09740 2.06706 2.11873 2.11343 2.06111 2.10865 2.04098 2.15595 2.08625 2.11788 2.07414 2.09116 2.18039 2.16791 1.93489 2.07904 2.10058 2.10357 2.10609 1.98505 2.19205 2.10173 2.09134 2.09012 2.08164 2.08355 2.11800 2.09967 2.08490 2.09861 2.11873 2.07332 2.09113 2.07835 2.10111 2.10372 1.92484 1.92463 1.82484 1.90615 1.94129 1.94119 -0.00038 3.14148 1.05198 -1.05465 3.14037 3.14003 -0.00148 -0.00063 3.14105 0.00018 -3.14154 3.14077 -0.00094 3.14139 -0.00046 -0.00119 3.14014 -0.00176 3.13996 3.14085 -0.00062 3.14142 -0.00040 -0.00025 3.14111 -3.14148 0.00017 0.00020 -3.14134 0.00016 -3.14152 -3.14120 0.00031 -3.14151 0.00037 -0.00015 -3.14146 -0.00005 3.14149 3.14149 -0.00016 -0.00001 3.14159 -3.14151 0.00009 3.14127 -0.00034 -0.00007 3.14151 -3.14131 0.00010 0.00001 3.14143 -0.00005 3.14154 -3.14159 0.00000 0.00011 -3.14155 -3.14147 0.00005 0.00001 3.14150 -3.14140 0.00009 -0.00008 3.14152 3.14158 -0.00001 0.00002 -3.14158 -3.14146 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000038 0.005978 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.923121e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 15 15 16 16 17 17 18 18 19 20 20 20 14 20 12 14 6 12 21 10 12 26 7 8 9 14 11 22 13 23 15 16 13 24 25 17 27 18 28 19 29 19 30 31 32 33 34 1.3891 1.4819 1.2661 1.2769 1.4042 1.4085 1.0409 1.4225 1.4035 1.023 1.4458 1.4252 1.4238 1.4759 1.4052 1.091 1.4028 1.0931 1.4227 1.4212 1.419 1.0959 1.0944 1.4089 1.0983 1.4117 1.091 1.4146 1.0957 1.4136 1.096 1.0951 1.1027 1.1027 1.0987 -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|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 6 6 12 10 10 12 4 4 7 6 6 9 6 6 11 7 7 13 5 5 15 8 8 13 2 2 4 9 9 11 1 1 3 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 1 1 32 32 33 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 12 21 21 12 26 26 7 8 8 9 14 14 11 22 22 13 23 23 15 16 16 13 24 24 4 5 5 11 25 25 3 7 7 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 32 33 34 33 34 34 115.8863 127.9119 112.2801 119.808 128.0279 114.8187 117.1534 118.3018 122.8886 118.8097 119.4558 120.7391 119.8051 120.1758 118.4366 121.3876 121.0943 118.093 120.8127 116.933 123.5348 119.5322 121.3443 118.8396 119.8161 124.9161 124.2207 110.8631 119.1201 120.3546 120.5254 120.6653 113.7358 125.5989 120.4215 119.8243 119.7542 119.2693 119.3833 121.3474 120.302 119.4562 120.2417 121.3949 118.7903 119.8148 119.08 120.3842 120.5358 110.2911 110.2777 104.5561 109.2119 111.2244 111.217 -DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 20 20 14 14 14 12 12 21 21 6 6 21 21 12 12 26 26 10 10 26 26 4 4 8 8 4 4 7 7 6 6 14 14 6 6 9 9 6 6 22 22 7 7 23 23 5 5 16 16 5 5 15 15 8 8 24 24 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 14 14 20 20 20 6 6 6 6 12 12 12 12 10 10 10 10 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 7 32 33 34 7 8 7 8 2 5 2 5 15 16 15 16 2 4 2 4 9 14 9 14 11 22 11 22 13 23 13 23 1 3 1 3 13 24 13 24 11 25 11 25 17 27 17 27 18 28 18 28 9 25 9 25 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 -0.0118 179.9816 60.2403 -60.4648 179.8955 179.9113 -0.0849 -0.0234 179.9804 -0.0654 -179.9063 179.865 0.024 179.9999 -0.0124 -0.0704 179.9172 -0.0308 179.8115 180.041 -0.1167 179.9913 -0.022 -0.0124 179.9744 -179.9938 0.0088 0.01 -179.9874 0.0077 -179.996 -179.9792 0.0171 -179.9818 0.0112 0.005 -180.0021 -0.0028 179.9947 179.9945 -0.008 -0.0005 180.0004 -179.9966 0.0043 179.9849 -0.0164 -0.0032 179.9954 -179.9865 0.0045 0.0008 179.9918 -0.0021 179.997 -179.9995 -0.0004 0.0047 -179.9982 -179.994 0.0031 0.0002 179.9947 -179.9906 0.0039 -0.0036 179.9965 179.9993 -0.0006 0.0012 -179.9989 -179.9933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,19,17,18,13,11,15,16,9,8,10,7,6,14,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s5;s8;s2s4s5;s9s11;s1s3s7;s10;s10;s15;s16;s17s18;s1;s4;s8;s9;s11;s13;s5;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.456680 0.000000 2.253527 5.030062 0.000000 4.234687 2.333528 2.703826 0.000000 6.275969 2.326408 4.259578 2.359296 0.000000 3.691611 2.924843 2.975059 1.415137 3.715667 0.000000 2.355616 4.335628 2.418429 2.442298 4.783929 1.423762 0.000000 4.800002 2.784337 4.381990 2.475578 4.384291 1.414457 2.448469 0.000000 2.672911 5.280595 3.646144 3.729924 6.088883 2.444397 1.413146 2.799770 0.000000 7.708759 2.922119 5.660881 3.733768 1.434497 5.019901 6.175254 5.469633 7.439811 0.000000 4.937140 4.105093 5.131847 3.734546 5.763508 2.428695 2.809173 1.385859 2.412388 6.852000 0.000000 5.661695 1.215848 3.989301 1.429123 1.414189 2.526983 3.793398 2.993196 4.969114 2.524752 4.378217 0.000000 4.057347 5.199960 4.844133 4.235561 6.503627 2.820752 2.437641 2.429211 1.385490 7.736127 1.407370 5.211555 0.000000 1.375165 5.136638 1.223532 2.873202 4.912195 2.523592 1.466025 3.805249 2.484999 6.346417 4.274864 4.295638 3.765713 0.000000 8.383731 4.313972 6.197818 4.760799 2.421065 6.135274 7.147246 6.750497 8.485585 1.411409 8.136168 3.758845 8.923085 7.071561 0.000000 8.598411 2.801290 6.705991 4.410749 2.493074 5.484878 6.795378 5.580652 7.923799 1.404149 6.905063 3.003975 7.980269 7.223322 2.445190 0.000000 9.776164 5.273190 7.592665 6.064189 3.704895 7.402955 8.481120 7.888658 9.793532 2.420524 9.269481 4.938851 10.148817 8.458381 1.394923 2.805879 0.000000 9.959316 4.142026 8.008637 5.796423 3.751127 6.879714 8.190354 6.925619 9.316790 2.414587 8.222636 4.397659 9.340361 8.584613 2.801719 1.396086 2.418569 0.000000 10.494470 5.211673 8.401948 6.505750 4.228955 7.729975 8.946560 7.971557 10.170775 2.795936 9.314930 5.202999 10.341864 9.137173 2.426905 2.429579 1.398891 1.398227 0.000000 1.455163 7.487009 2.644098 5.170885 6.903545 4.919240 3.699882 6.139994 4.126497 8.299886 6.375739 6.549287 5.509557 2.403403 8.760944 9.344444 10.149896 10.652661 11.021870 0.000000 3.780322 3.242497 1.864214 1.046792 2.495835 2.096353 2.575303 3.386000 3.982476 3.928490 4.524531 2.138874 4.772318 2.420686 4.688521 4.874463 6.063688 6.207038 6.716869 4.477717 0.000000 5.797181 2.043691 5.087601 2.722785 4.073516 2.179685 3.445614 1.098172 3.897898 4.932129 2.155001 2.670282 3.422739 4.698440 6.294265 4.805974 7.310912 6.091669 7.232303 7.082898 3.754869 0.000000 2.268107 6.323853 3.895190 4.601249 6.945521 3.430788 2.161748 3.895134 1.095401 8.335017 3.411317 5.920948 2.157348 2.672062 9.299951 8.908188 10.640541 10.304137 11.099674 3.624116 4.666402 4.993280 0.000000 5.995247 4.516843 6.210836 4.619544 6.446041 3.417574 3.901535 2.147515 3.399153 7.396607 1.092373 5.033032 2.165265 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8.259504 1.408944 2.836721 0.000000 9.919424 4.275264 7.804439 5.838795 3.773125 6.989339 8.271200 7.166285 9.467607 2.444241 8.517900 4.480074 9.587453 8.542633 2.812637 1.411660 2.437892 0.000000 10.362689 5.352907 8.129030 6.528393 4.263715 7.802958 8.970693 8.179825 10.257359 2.843095 9.566924 5.283027 10.532738 9.025739 2.448989 2.463778 1.414617 1.413619 0.000000 1.481925 7.537812 2.697589 5.169293 6.730868 4.970725 3.758078 6.214022 4.224610 8.063646 6.472948 6.496860 5.626392 2.433756 8.388546 9.227065 9.769129 10.491372 10.749659 0.000000 3.705190 3.285574 1.738505 1.040928 2.459918 2.040462 2.503492 3.359233 3.922387 3.874457 4.493781 2.127225 4.732883 2.336111 4.602689 4.885221 6.000243 6.214612 6.699841 4.398805 0.000000 5.845835 2.152670 5.054748 2.716114 4.126581 2.168522 3.454458 1.091035 3.923731 5.068722 2.182196 2.727219 3.456343 4.703765 6.417967 5.054411 7.506950 6.386883 7.503799 7.128611 3.730456 0.000000 2.337804 6.432872 3.967569 4.609440 6.891247 3.458617 2.165101 3.925619 1.093052 8.298084 3.432949 5.935272 2.175662 2.690775 9.182396 9.007736 10.566454 10.415311 11.135625 3.737027 4.594518 5.016551 0.000000 6.082304 4.653904 6.239914 4.639637 6.507124 3.439318 3.924648 2.159012 3.426484 7.548861 1.095917 5.110258 2.181975 5.400440 8.867756 7.544763 9.997268 8.852752 10.000615 7.548240 5.464976 2.502243 4.342721 0.000000 4.772734 6.348241 5.853959 5.357535 7.610444 3.954141 3.453014 3.451523 2.171888 8.886484 2.188293 6.347696 1.094356 4.679702 10.032906 9.226080 11.318531 10.614747 11.592064 6.222611 5.807079 4.360177 2.515747 2.519759 0.000000 5.634875 3.240328 3.380070 2.406511 1.023040 3.803392 4.579346 4.806295 5.983085 2.071660 6.139204 2.080162 6.651211 4.335359 2.519337 3.379274 3.925779 4.515871 4.749009 6.019199 2.097311 4.731910 6.691254 6.958569 7.743764 0.000000 7.604611 4.900222 5.287455 4.667285 2.632201 6.069828 6.826284 6.990746 8.240196 2.187372 8.357590 4.033249 8.923054 6.411236 1.098316 3.452448 2.174252 3.910950 3.441954 7.694058 4.324097 6.758686 8.901158 9.115398 10.016254 2.274139 0.000000 8.426958 2.195052 6.557102 4.186449 2.752377 5.115676 6.497526 5.079519 7.564981 2.175198 6.392148 2.781532 7.532954 7.040073 3.442819 1.090976 3.927656 2.187556 3.456482 9.233544 4.834762 4.232720 8.573827 6.675813 8.527620 3.754398 4.349919 0.000000 10.091062 6.423935 7.774849 6.867511 4.593241 8.258080 9.174753 8.966906 10.564541 3.446037 10.369609 5.922479 11.109925 8.873633 2.168861 3.932371 1.095684 3.435440 2.182418 10.175209 6.700862 8.514656 11.295083 10.990103 12.201730 4.603841 2.492828 5.023277 0.000000 10.731723 4.702219 8.693403 6.555454 4.663004 7.591640 8.940615 7.580278 10.055773 3.432304 8.871586 5.155662 10.037411 9.344803 3.908590 2.164288 3.433009 1.095967 2.177167 11.390326 7.045724 6.696089 11.048126 9.079357 11.022900 5.488125 5.006905 2.507203 4.345179 0.000000 11.446857 6.366842 9.201717 7.620903 5.358653 8.886283 10.064311 9.223022 11.345529 3.938164 10.600823 6.362427 11.596785 10.114961 3.442323 3.454534 2.183435 2.184154 1.095073 11.804818 7.791793 8.508128 12.229062 10.993872 12.649360 5.822970 4.346937 4.361555 2.520341 2.514924 0.000000 2.131981 7.543300 2.678497 5.197147 6.551484 5.174786 4.103497 6.471278 4.729014 7.830303 6.850647 6.449721 6.109942 2.730039 8.059132 9.040683 9.414479 10.259652 10.442520 1.102670 4.355108 7.320205 4.351778 7.930981 6.765876 5.782638 7.316992 9.119529 9.768481 11.188261 11.479076 0.000000 2.131830 7.544023 2.681532 5.199266 6.553594 5.175899 4.104119 6.471794 4.728497 7.831385 6.850399 6.451539 6.109190 2.731455 8.060645 9.040609 9.415195 10.259073 10.442299 1.102692 4.358024 7.320944 4.350702 7.930563 6.764631 5.785729 7.319641 9.119118 9.769469 11.187086 11.478514 1.797784 0.000000 2.054696 8.490021 3.764716 6.139706 7.801355 5.782672 4.454054 6.922046 4.609270 9.147183 6.989775 7.499531 5.970651 3.307849 9.487246 10.289609 10.867624 11.568591 11.845418 1.098738 5.431482 7.899268 3.886129 8.026632 6.396199 7.110159 8.788266 10.258137 11.266291 12.453862 12.902232 1.816678 1.816615 0.000000 0.6536264 0.1530020 0.1240797 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 57078 LenC2= 9215 LenP2D= 29401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.28D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.651564478614 -913.545895901276 0.105668577338 -913.929700385650 -0.383804484375 -913.977838773647 -0.048138387996 -914.037962252016 -0.060123478369 -914.043090816803 -0.005128564786 -914.043579767681 -0.000488950878 -914.043609883690 -0.000030116009 -914.043623168805 -0.000013285115 -914.043711068407 -0.000087899602 -914.043711011372 0.000000057035 -914.043711412139 -0.000000400767 -914.043711491109 -0.000000078970 -914.043711518720 -0.000000027611 -914.043711520461 -0.000000001741 -914.043711520540 -0.000000000078 -914.043711520547 -0.000000000007 -914.043711521 17 9.104443992470e+02 -4.963466115633e+03 1.723769170882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.88550318e-01 -1.10602913e+00 2.28410282e-02 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 8 8 8 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 1 -0.013403029 0.009898832 0.000078924 0.016102837 0.064555212 -0.000960518 0.057565095 -0.039840969 -0.000260694 0.010498270 -0.006739678 -0.000035714 0.000541369 0.006492739 -0.000072451 0.016594219 -0.010442447 -0.000085662 -0.002789371 0.000563836 0.000020758 0.017482195 0.008449608 -0.000305086 -0.010756734 -0.009062407 0.000232610 -0.021694633 -0.009491336 0.000376719 -0.007632021 0.008889499 -0.000005401 -0.021622596 -0.068993635 0.001082905 -0.006539437 0.010355599 -0.000046832 -0.039264534 0.035507134 0.000076186 -0.001060295 0.001075311 0.000009012 -0.005292686 0.015874476 -0.000119869 0.006066294 -0.009785323 0.000040162 0.004916980 0.006074059 -0.000136075 0.011574708 0.002159885 -0.000172549 -0.006442717 0.000207616 0.000138101 -0.004391874 0.011169370 -0.000056832 -0.004907013 -0.004990303 0.000106984 0.002309190 0.000330848 -0.000032214 0.001001321 0.002196224 -0.000036834 -0.004558061 0.001895918 0.000038015 -0.001120821 0.002170896 -0.000026705 -0.004053185 -0.005901363 0.000118399 0.001075009 -0.004720147 0.000028527 0.002312548 -0.003338173 0.000010735 0.001165711 0.003274403 -0.000053734 0.005630396 0.000269948 -0.000068479 0.001457667 -0.005639113 0.003039537 0.001353394 -0.005749989 -0.003008604 -0.002118197 -0.006716531 0.000086678 0.068993635 0.014284927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.057063037342 -914.057080740573 -0.000017703232 -914.057080093544 0.000000647029 -914.057080880605 -0.000000787060 -914.057080882522 -0.000000001917 -914.057080889923 -0.000000007401 -914.057080890204 -0.000000000281 -914.057080890233 -0.000000000029 -914.057080890252 -0.000000000019 -914.057080890 9 9.096358335919e+02 -4.943843707567e+03 1.714385738187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821928 -18.777855 -18.741080 -14.045713 -14.037500 -10.046073 -10.040176 -9.973578 -9.962479 -9.955657 -9.935670 -9.920025 -9.919377 -9.911363 -9.908602 -9.907224 -9.906288 -9.902948 -9.900037 -9.896111 -1.024125 -0.970895 -0.943958 -0.878173 -0.859705 -0.785184 -0.766438 -0.715572 -0.696049 -0.674723 -0.668659 -0.662595 -0.602109 -0.588032 -0.565784 -0.550899 -0.533626 -0.522899 -0.500641 -0.487180 -0.481358 -0.463842 -0.437525 -0.436195 -0.434965 -0.418669 -0.406904 -0.402963 -0.392523 -0.390791 -0.385181 -0.383089 -0.377131 -0.373780 -0.359184 -0.345357 -0.339029 -0.326529 -0.323013 -0.317269 -0.312507 -0.301461 -0.287235 -0.272805 -0.266560 -0.251968 -0.239789 -0.224258 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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 34 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 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 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|34 H 1S|2S 1.13238 0.85930 0.95027 0.89296 1.12834 1.02885 1.26356 0.31931 0.23191 0.47180 1.13249 0.85922 0.96966 0.86180 1.29530 1.02995 1.06529 0.43189 0.23276 0.40903 1.13248 0.85924 0.96410 0.87970 1.10995 1.22115 1.05845 0.29467 0.39152 0.42219 1.15909 0.83114 0.81751 0.76380 0.95128 1.02943 1.15474 0.12181 0.20526 0.47935 1.15910 0.83117 0.81858 0.75350 0.96747 0.97442 1.18731 0.16092 0.15668 0.49081 1.17441 0.81392 0.76579 0.34917 0.84488 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0.24873 1.17440 0.81420 0.75333 0.52738 0.93605 0.90483 0.76813 0.15048 -0.02279 0.25268 1.17437 0.81430 0.75248 0.67340 0.98331 0.66271 0.98130 0.19926 0.05402 0.20196 0.46729 0.17507 0.50392 0.18232 0.51239 0.21621 0.51520 0.25286 0.51515 0.25136 0.49710 0.19408 0.51572 0.26636 0.50618 0.18849 0.51616 0.25876 0.51589 0.25915 0.51577 0.25633 0.50962 0.24644 0.50963 0.24648 0.51269 0.25088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O 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 H -0.278688 -0.287400 -0.333453 -0.513398 -0.499957 0.338553 0.021880 -0.322931 -0.305763 0.479607 -0.214898 0.248683 -0.250871 0.229478 -0.449667 -0.335458 -0.197300 -0.215100 -0.258699 -0.497128 0.357639 0.313758 0.271401 0.231937 0.233491 0.308818 0.217920 0.305337 0.225084 0.224963 0.227894 0.243942 0.243894 0.236434 0.00000 -1.02197956e+00 -1.26656890e+00 2.62022007e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5976 -3.2193 0.0666 4.1371 -96.4586 -100.8541 -122.5668 1.1242 -0.4206 -0.4033 10.1679 5.7724 -15.9403 1.1242 -0.4206 -0.4033 -15.1699 -19.9001 -13.1228 -45.3327 -29.9011 -3.6905 -12.1480 -5.2352 -3.1738 0.5746 -7818.1865 -1850.9695 -136.6006 111.0015 31.6151 68.8409 5.9603 55.0848 10.1081 -1425.1573 -1646.6535 -393.6799 -4.6416 10.8826 33.2663 0 -914.0570809 5.314E-9 5.257E-5 7.5595822,4.2916574,-11.8512396,0.8358215,-0.3127061,-0.29981 C01 [X(C15H14N2O3)] -1.0219796 -1.2665689 0.0262022 @ 0.000160027 0.000130415 0.000006195 0.000064193 -0.000053036 0.000135897 0.000065088 -0.000028791 0.000007502 0.000047848 -0.000028917 0.000096430 0.000007267 0.000054321 0.000075662 -0.000038968 -0.000034112 0.000018615 0.000003371 0.000028311 -0.000007126 -0.000023026 0.000018209 0.000007148 0.000059664 -0.000002835 -0.000005188 0.000008128 -0.000014158 0.000022169 0.000005034 -0.000019271 -0.000002341 -0.000030870 -0.000012613 -0.000347002 0.000013562 -0.000034863 0.000000142 -0.000209643 0.000009466 0.000005516 0.000014280 0.000031044 0.000001961 0.000010190 -0.000020434 0.000001713 -0.000003868 0.000028555 -0.000005431 -0.000024136 -0.000012695 -0.000000738 -0.000025648 -0.000010527 0.000000769 0.000013117 -0.000038442 -0.000012588 -0.000046526 0.000019168 -0.000008891 -0.000011855 -0.000013930 -0.000004673 -0.000020217 -0.000023879 0.000000475 -0.000003366 -0.000004873 -0.000001207 0.000000271 -0.000005089 0.000000151 -0.000022287 0.000004415 0.000005785 0.000002061 0.000002147 0.000002094 -0.000012571 0.000004266 -0.000002594 -0.000002383 0.000004174 0.000000289 0.000001244 -0.000003531 -0.000000732 -0.000004976 0.000004052 0.000000893 -0.000001283 0.000011749 0.000002422 0.000004803 0.000010417 0.000006728 0.000001476 0.000001290 -0.000000042 256.1720999999999 AuxInfo=1/0/N:20,19,17,18,13,11,15,16,9,8,10,7,6,14,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s5;s8;s2s4s5;s9s11;s1s3s7;s10;s10;s15;s16;s17s18;s1;s4;s8;s9;s11;s13;s5;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000295252 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:20,19,17,18,13,11,15,16,9,8,10,7,6,14,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s5;s8;s2s4s5;s9s11;s1s3s7;s10;s10;s15;s16;s17s18;s1;s4;s8;s9;s11;s13;s5;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20169.inp" -scrdir="/scratch/" chk=000295252-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 000295252 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000352 0.000055 0.015905 0.004273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.227620e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.7650488657 228 536 228 71 71 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,19,17,18,13,11,15,16,9,8,10,7,6,14,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s5;s8;s2s4s5;s9s11;s1s3s7;s10;s10;s15;s16;s17s18;s1;s4;s8;s9;s11;s13;s5;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.542714 0.000000 2.317204 4.993085 0.000000 4.246809 2.372431 2.642483 0.000000 6.160654 2.360433 4.036872 2.315570 0.000000 3.743853 2.996796 2.965215 1.404153 3.678628 0.000000 2.399652 4.424784 2.450072 2.446797 4.728104 1.445753 0.000000 4.869187 2.896726 4.385358 2.485201 4.413436 1.425213 2.471307 0.000000 2.742970 5.400082 3.706286 3.746482 6.060415 2.478282 1.423792 2.832734 0.000000 7.564548 2.992784 5.389390 3.697824 1.422490 5.011958 6.133066 5.560745 7.440120 0.000000 5.016171 4.243793 5.162171 3.755805 5.804986 2.453411 2.828741 1.405215 2.432860 6.965905 0.000000 5.645628 1.266113 3.864962 1.408514 1.403523 2.527061 3.796943 3.044716 4.999379 2.540318 4.447195 0.000000 4.145191 5.341203 4.904861 4.263195 6.520075 2.859806 2.461318 2.462240 1.402812 7.807169 1.418991 5.271747 0.000000 1.389101 5.189834 1.276915 2.866039 4.796024 2.539634 1.475895 3.830332 2.508869 6.208996 4.304522 4.259439 3.803299 0.000000 8.130324 4.392542 5.839580 4.704269 2.425044 6.090890 7.043086 6.815352 8.418965 1.422689 8.214828 3.772201 8.941243 6.851180 0.000000 8.579034 2.912974 6.529794 4.445637 2.505377 5.577884 6.868581 5.784542 8.056160 1.421187 7.152284 3.073266 8.189959 7.194661 2.457044 0.000000 9.538293 5.390084 7.243838 6.040004 3.727858 7.404489 8.417321 8.017384 9.777008 2.457467 9.422597 4.986689 10.232932 8.259504 1.408943 2.836721 0.000000 9.919425 4.275265 7.804440 5.838795 3.773126 6.989339 8.271201 7.166285 9.467608 2.444241 8.517900 4.480074 9.587454 8.542633 2.812638 1.411660 2.437893 0.000000 10.362690 5.352908 8.129030 6.528393 4.263715 7.802959 8.970694 8.179825 10.257360 2.843095 9.566924 5.283027 10.532739 9.025739 2.448989 2.463778 1.414617 1.413619 0.000000 1.481925 7.537811 2.697589 5.169293 6.730868 4.970724 3.758077 6.214021 4.224609 8.063645 6.472948 6.496860 5.626392 2.433756 8.388545 9.227065 9.769129 10.491372 10.749659 0.000000 3.705191 3.285574 1.738505 1.040929 2.459918 2.040462 2.503492 3.359232 3.922388 3.874456 4.493781 2.127224 4.732884 2.336111 4.602689 4.885221 6.000243 6.214612 6.699841 4.398805 0.000000 5.845835 2.152669 5.054748 2.716114 4.126581 2.168522 3.454458 1.091035 3.923732 5.068722 2.182196 2.727219 3.456344 4.703765 6.417968 5.054411 7.506950 6.386883 7.503800 7.128611 3.730456 0.000000 2.337804 6.432872 3.967569 4.609441 6.891248 3.458617 2.165101 3.925618 1.093052 8.298085 3.432949 5.935273 2.175662 2.690775 9.182397 9.007737 10.566454 10.415312 11.135626 3.737027 4.594518 5.016552 0.000000 6.082304 4.653904 6.239913 4.639638 6.507124 3.439319 3.924649 2.159012 3.426484 7.548862 1.095917 5.110258 2.181974 5.400440 8.867756 7.544763 9.997269 8.852753 10.000616 7.548239 5.464976 2.502243 4.342721 0.000000 4.772734 6.348241 5.853958 5.357534 7.610443 3.954140 3.453014 3.451523 2.171887 8.886484 2.188293 6.347696 1.094355 4.679701 10.032906 9.226081 11.318531 10.614748 11.592064 6.222610 5.807079 4.360177 2.515747 2.519758 0.000000 5.634875 3.240328 3.380069 2.406510 1.023040 3.803392 4.579346 4.806294 5.983086 2.071660 6.139204 2.080161 6.651212 4.335358 2.519338 3.379274 3.925779 4.515871 4.749009 6.019199 2.097310 4.731909 6.691254 6.958569 7.743763 0.000000 7.604610 4.900221 5.287454 4.667285 2.632201 6.069828 6.826284 6.990745 8.240196 2.187372 8.357590 4.033248 8.923054 6.411235 1.098316 3.452448 2.174252 3.910951 3.441954 7.694057 4.324097 6.758685 8.901158 9.115399 10.016253 2.274139 0.000000 8.426959 2.195053 6.557102 4.186449 2.752377 5.115676 6.497527 5.079520 7.564982 2.175198 6.392148 2.781532 7.532955 7.040073 3.442819 1.090976 3.927656 2.187555 3.456482 9.233543 4.834761 4.232720 8.573828 6.675814 8.527620 3.754397 4.349919 0.000000 10.091063 6.423935 7.774849 6.867511 4.593241 8.258080 9.174753 8.966906 10.564542 3.446037 10.369609 5.922479 11.109925 8.873633 2.168861 3.932371 1.095684 3.435441 2.182418 10.175209 6.700862 8.514656 11.295084 10.990103 12.201730 4.603841 2.492828 5.023277 0.000000 10.731724 4.702219 8.693403 6.555454 4.663004 7.591641 8.940616 7.580279 10.055773 3.432304 8.871586 5.155662 10.037411 9.344803 3.908590 2.164288 3.433009 1.095966 2.177167 11.390326 7.045723 6.696089 11.048126 9.079357 11.022900 5.488125 5.006905 2.507203 4.345179 0.000000 11.446857 6.366842 9.201716 7.620902 5.358653 8.886283 10.064311 9.223022 11.345529 3.938164 10.600823 6.362426 11.596785 10.114960 3.442323 3.454534 2.183436 2.184153 1.095073 11.804817 7.791793 8.508128 12.229062 10.993872 12.649359 5.822970 4.346938 4.361554 2.520341 2.514923 0.000000 2.131981 7.543300 2.678498 5.197148 6.551484 5.174786 4.103497 6.471278 4.729015 7.830303 6.850648 6.449721 6.109943 2.730039 8.059133 9.040684 9.414479 10.259652 10.442520 1.102670 4.355109 7.320206 4.351779 7.930982 6.765876 5.782638 7.316991 9.119530 9.768481 11.188261 11.479076 0.000000 2.131829 7.544022 2.681533 5.199266 6.553594 5.175899 4.104118 6.471794 4.728497 7.831385 6.850399 6.451539 6.109190 2.731455 8.060645 9.040609 9.415195 10.259073 10.442299 1.102691 4.358024 7.320944 4.350702 7.930562 6.764630 5.785729 7.319640 9.119118 9.769469 11.187086 11.478514 1.797783 0.000000 2.054695 8.490020 3.764716 6.139706 7.801355 5.782671 4.454053 6.922045 4.609270 9.147183 6.989775 7.499531 5.970650 3.307849 9.487245 10.289609 10.867624 11.568591 11.845417 1.098739 5.431482 7.899268 3.886128 8.026631 6.396198 7.110159 8.788265 10.258136 11.266291 12.453862 12.902232 1.816678 1.816615 0.000000 C15H14N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,19,17,18,13,11,15,16,9,8,10,7,6,14,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s5;s8;s2s4s5;s9s11;s1s3s7;s10;s10;s15;s16;s17s18;s1;s4;s8;s9;s11;s13;s5;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6536264 0.1530020 0.1240797 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= 57078 LenC2= 9215 LenP2D= 29401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.28D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.671352235397 -913.493228871063 0.178123364334 -913.931819940423 -0.438591069360 -913.998341148424 -0.066521208000 -914.049226635157 -0.050885486733 -914.056375810444 -0.007149175287 -914.057070962219 -0.000695151775 -914.057125923189 -0.000054960970 -914.057150442908 -0.000024519719 -914.057078950774 0.000071492134 -914.057078671884 0.000000278890 -914.057079378234 -0.000000706351 -914.057079484911 -0.000000106676 -914.057079529066 -0.000000044156 -914.057079531825 -0.000000002759 -914.057079531971 -0.000000000146 -914.057079532023 -0.000000000052 -914.057079532027 -0.000000000004 -914.057079532 18 9.096358139379e+02 -4.943843622582e+03 1.714385680246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789277. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 7.85D+02 1.54D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.17D+02 3.18D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 6.95D-01 8.27D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.29D-04 1.94D-03. 84 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 7.28D-08 2.33D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.91D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.26D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.027 12.764 223.883 0.021 -0.095 76.970 561.532 24.366 472.253 0.009 -0.340 113.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2209.700S 2018-04-16T15:36:52.000+02:00 -18.82193 -18.77786 -18.74109 -14.04572 -14.03750 -10.04607 -10.04018 -9.97358 -9.96248 -9.95566 -9.93567 -9.92002 -9.91938 -9.91136 -9.90860 -9.90722 -9.90629 -9.90295 -9.90004 -9.89611 -1.02413 -0.97090 -0.94396 -0.87817 -0.85971 -0.78518 -0.76644 -0.71557 -0.69605 -0.67472 -0.66866 -0.66260 -0.60211 -0.58803 -0.56578 -0.55090 -0.53363 -0.52290 -0.50064 -0.48718 -0.48136 -0.46384 -0.43753 -0.43620 -0.43496 -0.41867 -0.40690 -0.40296 -0.39252 -0.39079 -0.38518 -0.38309 -0.37713 -0.37378 -0.35919 -0.34536 -0.33903 -0.32653 -0.32301 -0.31727 -0.31251 -0.30146 -0.28724 -0.27281 -0.26656 -0.25197 -0.23979 -0.22426 -0.21732 -0.20903 -0.18860 -0.09592 -0.05210 -0.03558 -0.02609 -0.00401 0.01735 0.02967 0.04244 0.08286 0.09166 0.10294 0.10632 0.10948 0.12101 0.12786 0.13367 0.13578 0.14316 0.14930 0.15179 0.16153 0.16293 0.16574 0.17852 0.18226 0.19026 0.20440 0.21011 0.21392 0.21793 0.22602 0.22848 0.24356 0.24709 0.25228 0.26106 0.27079 0.27426 0.27945 0.28213 0.29033 0.29216 0.29644 0.30078 0.30554 0.31108 0.31913 0.33322 0.33425 0.34341 0.35299 0.35537 0.35928 0.36243 0.36987 0.37614 0.38151 0.38447 0.38692 0.39000 0.39857 0.40244 0.40509 0.40962 0.42213 0.42438 0.42656 0.44033 0.44323 0.45735 0.46632 0.47547 0.47655 0.49064 0.51026 0.51438 0.51491 0.53749 0.55067 0.56834 0.59293 0.59847 0.61026 0.61920 0.62350 0.63270 0.63390 0.66017 0.66875 0.68235 0.69114 0.70287 0.71373 0.72766 0.75616 0.78366 0.78856 0.80630 0.81379 0.82816 0.84535 0.88522 0.89871 0.91526 0.92392 0.93312 0.94017 0.94645 0.96344 0.98412 0.99969 1.01752 1.02354 1.02833 1.03471 1.04754 1.07101 1.08984 1.11107 1.13389 1.14271 1.16057 1.18654 1.19416 1.21658 1.26171 1.28829 1.30353 1.32563 1.37940 1.40908 1.47470 1.49342 1.52430 1.67484 1.72678 1.74244 22.25608 22.31558 22.40603 22.49601 22.49856 22.54881 22.55984 22.57128 22.59341 22.63486 22.66619 22.67775 22.68735 22.76740 22.77394 31.47501 31.53759 41.49775 41.53938 41.55763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O 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 H -0.278690 -0.287362 -0.333441 -0.513439 -0.499966 0.338556 0.021953 -0.322933 -0.305758 0.479545 -0.214890 0.248639 -0.250888 0.229418 -0.449684 -0.335355 -0.197290 -0.215108 -0.258698 -0.497119 0.357645 0.313769 0.271393 0.231935 0.233492 0.308819 0.217923 0.305328 0.225081 0.224965 0.227894 0.243939 0.243891 0.236436 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 O O O N N C C C C C C C C C C C C C C C -0.278690 -0.287362 -0.333441 -0.155794 -0.191146 0.338556 0.021953 -0.009164 -0.034365 0.479545 0.017045 0.248639 -0.017396 0.229418 -0.231761 -0.030027 0.027791 0.009857 -0.030804 0.227147 0.00000 -1.04961668e+00 1.24405815e+00 2.96499973e-04 3.32027233e+02 1.27635682e+01 2.23883182e+02 2.08174670e-02 -9.53137797e-02 7.69701555e+01 -6.3914 -6.1730 -0.0005 -0.0001 0.0006 2.1181 25.2870 33.8498 57.2676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2569 33.8294 57.2676 64.5775 82.2032 94.0298 103.5745 135.4617 140.7906 177.0161 205.4043 218.0690 238.4610 276.2427 309.8351 339.3850 354.5278 400.7062 406.7736 433.3145 485.6515 498.2876 524.2778 530.8884 581.1372 613.3483 628.8184 660.7178 680.2649 695.0901 704.2896 750.2236 756.0633 766.4184 784.3191 784.9821 800.9972 839.0710 880.5898 885.2193 899.2524 913.9359 922.1469 970.0474 978.0586 982.7787 997.2655 999.1063 1006.8793 1028.8874 1040.2560 1065.5669 1090.1868 1114.1037 1135.2564 1150.0287 1171.7653 1175.8876 1188.8750 1196.0948 1238.8384 1259.5514 1276.1262 1319.7126 1323.0557 1382.4380 1384.5014 1423.7281 1429.7078 1442.2147 1452.2924 1455.0808 1463.7566 1486.4392 1510.4581 1525.1113 1569.2770 1597.0565 1601.6452 1616.2238 1629.4706 1672.5032 3006.9736 3107.6203 3109.8539 3130.8416 3136.4896 3142.9402 3151.8477 3157.8586 3164.4886 3180.9561 3188.7885 3194.2618 3196.8455 3520.3548 3.8989 6.0604 5.3624 5.5949 4.6435 1.3345 3.0141 4.1352 4.6542 4.9796 4.6700 6.2114 3.8778 4.7220 7.7674 5.1861 7.1171 8.9309 2.9289 3.6184 6.7513 2.2550 3.2001 7.3338 1.3962 6.4304 6.6074 6.5775 5.2212 1.9981 9.3554 6.2949 2.7619 1.7002 1.6184 6.4106 5.9702 1.2710 6.0038 1.1410 1.4074 1.4340 8.3351 1.3512 1.3632 6.1726 1.3046 6.6155 1.3158 2.1325 2.4005 4.0633 1.5781 1.2591 1.7295 1.5442 1.0521 1.0966 1.1126 2.8694 2.0779 2.5022 2.0332 1.5953 1.9967 6.0883 6.4081 1.4820 2.3875 2.1098 1.0499 2.4849 1.0983 2.4327 2.6493 2.5716 6.4193 3.6496 5.8208 5.7886 6.2439 2.0666 1.0295 1.0885 1.1047 1.0866 1.0875 1.0933 1.1049 1.0922 1.0999 1.0965 1.0832 1.0952 1.0947 1.0764 0.0015 0.0041 0.0104 0.0137 0.0185 0.0070 0.0191 0.0447 0.0544 0.0919 0.1161 0.1740 0.1299 0.2123 0.4393 0.3519 0.5270 0.8449 0.2855 0.4003 0.9382 0.3299 0.5182 1.2178 0.2778 1.4253 1.5393 1.6918 1.4236 0.5688 2.7341 2.0875 0.9302 0.5884 0.5866 2.3274 2.2569 0.5272 2.7430 0.5268 0.6705 0.7057 4.1760 0.7492 0.7683 3.5126 0.7645 3.8908 0.7860 1.3300 1.5305 2.7182 1.1050 0.9208 1.3133 1.2033 0.8511 0.8934 0.9265 2.4187 1.8789 2.3388 1.9508 1.6370 2.0593 6.8555 7.2371 1.7699 2.8753 2.5855 1.3047 3.0998 1.3864 3.1670 3.5613 3.5242 9.3141 5.4844 8.7976 8.9089 9.7678 3.4060 5.4843 6.1932 6.2945 6.2756 6.3033 6.3632 6.4670 6.4171 6.4894 6.5370 6.4893 6.5837 6.5918 7.8593 0.5662 1.2565 0.3550 0.1233 3.7723 2.7805 3.7177 0.4163 0.9601 6.5123 16.6383 0.9606 1.4708 0.2391 0.7495 20.7377 15.0731 1.6482 0.0097 0.4305 8.9686 24.9561 16.0883 3.8700 24.4688 0.6914 6.5552 2.5804 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