Gaussian 09 GINC-KIMIK2021 CBGUSER 000220720 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 276.16349999999983 0 1 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,16,15,11,9,10,8,5,7,6,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s9;s7;s10s11;s9;s11s13;;s8s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s5;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16022.inp" -scrdir="/scratch/" chk=000220720.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220720 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 15 15 16 17 17 18 18 19 19 20 20 21 6 6 7 7 8 9 25 10 11 16 10 13 12 12 14 22 14 23 24 16 17 18 26 19 27 20 28 21 29 21 30 31 1.2154 1.235 1.2202 1.2197 1.3821 1.3829 1.0517 1.4554 1.4693 1.3068 1.4349 1.4342 1.413 1.3867 1.4258 1.1061 1.3698 1.0963 1.0988 1.4756 1.408 1.405 1.1046 1.3954 1.0893 1.3974 1.0916 1.3998 1.0897 1.3978 1.0898 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 1 1 2 3 3 4 5 5 5 10 6 6 9 7 7 12 10 10 11 9 9 14 11 11 13 16 16 17 8 8 15 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 25 25 2 10 10 4 11 11 16 10 13 13 9 12 12 12 14 14 11 22 22 14 23 23 13 24 24 17 18 18 15 26 26 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 118.5915 121.7953 119.6132 123.4189 118.6615 117.9196 125.0564 117.4142 117.5294 118.0896 120.0565 121.6478 118.2957 123.4278 116.8823 119.6899 120.2551 119.1559 120.589 120.305 119.3007 120.3943 121.1931 118.3844 120.4225 119.9273 118.5721 121.5007 118.2006 122.164 119.6354 119.4358 125.4413 115.1229 119.9876 120.3875 119.6249 119.9928 120.0037 120.0035 120.2043 119.8711 119.9246 120.226 119.7674 120.0067 119.9538 119.9737 120.0725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 25 8 8 25 25 1 1 2 2 3 3 4 4 5 5 5 5 13 13 5 5 10 10 6 6 9 9 7 7 14 14 7 7 12 12 9 9 23 23 17 17 18 18 16 16 18 18 16 16 17 17 15 15 27 27 15 15 28 28 17 17 29 29 18 18 30 30 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 16 16 10 13 10 13 9 12 9 12 12 14 12 14 15 26 6 12 6 12 14 23 14 23 11 22 11 22 10 22 10 22 13 24 13 24 11 24 11 24 8 26 8 26 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31 -179.993 0.004 -179.9952 0.0014 0.0077 -179.9957 179.9938 -0.0056 0.0023 -179.9972 179.9993 -0.0002 -0.0096 179.9909 179.9721 0.0155 -0.002 179.9974 -179.9987 0.0007 -179.9973 0.0031 -0.0007 179.9997 179.9989 -0.0014 -0.0006 179.9991 -179.9991 0.0011 0.0004 -179.9994 179.9992 -0.0003 -0.0003 -179.9997 0.0005 179.9999 -180.0 -0.0005 -179.9579 0.003 0.0431 -179.9959 -179.9979 0.0011 0.001 -179.9999 179.998 -0.0009 -0.001 -179.9999 -0.0007 179.9997 -179.9997 0.0007 0.0006 -179.9994 179.9995 -0.0005 0.0003 -179.9995 179.9999 0.0001 -0.0002 179.9996 179.9997 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8665 LenP2D= 27967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00775 0.00959 0.01088 0.01522 0.01531 0.01615 0.01680 0.01725 0.01745 0.01767 0.01772 0.01915 0.01933 0.02016 0.02038 0.02062 0.02075 0.02085 0.02101 0.02104 0.02114 0.02120 0.02125 0.02125 0.02229 0.02925 0.09633 0.09773 0.14114 0.15548 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16052 0.19576 0.21925 0.22001 0.22018 0.22078 0.22445 0.23529 0.23854 0.24546 0.24958 0.25000 0.25000 0.25009 0.25034 0.25253 0.26642 0.29863 0.33054 0.33210 0.33808 0.34112 0.34640 0.34839 0.34850 0.34866 0.34914 0.35243 0.36206 0.37167 0.38887 0.39704 0.40736 0.41319 0.41634 0.42860 0.44840 0.45583 0.45801 0.46430 0.46683 0.48551 0.49166 0.49800 0.60752 0.67206 0.86773 0.92641 0.95356 0.97474 RFO step: Lambda=-7.71379784D-06 EMin= 7.75434247D-03 1 2 3 0.00175899 0.00000206 0.00000000 0.00000093 0.00000043 0.00000043 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 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 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 2.43167 2.48679 2.44665 2.44284 2.61832 2.60246 1.97144 2.76222 2.78270 2.49778 2.73137 2.70991 2.66827 2.64384 2.69093 2.06539 2.62952 2.06243 2.06551 2.76571 2.69022 2.69423 2.09292 2.66454 2.07312 2.65798 2.06800 2.67185 2.06923 2.67988 2.06975 2.06981 2.09822 2.16823 2.01673 2.13036 2.08462 2.06820 2.16640 2.05265 2.06414 2.02336 2.12475 2.10607 2.05236 2.13275 2.03616 2.11428 2.07920 2.08442 2.11956 2.07717 2.09506 2.11095 2.11616 2.04833 2.11869 2.08683 2.07645 2.11991 2.07231 2.13209 2.07879 2.12377 2.12154 2.03787 2.10345 2.08693 2.09280 2.09723 2.07455 2.11140 2.09403 2.09335 2.09580 2.10049 2.09214 2.09056 2.09238 2.09573 2.09507 -3.14157 -0.00016 -3.14150 0.00023 0.00026 -3.14119 -3.13942 0.00217 -0.00189 3.13970 3.14059 -0.00099 0.00089 -3.14069 -3.14044 -0.00054 0.00028 -3.14132 -3.14145 0.00014 3.14141 -0.00011 -0.00005 -3.14157 3.14145 -0.00006 -0.00014 3.14154 -3.14154 -0.00003 0.00004 3.14155 -3.14156 0.00000 0.00005 -3.14159 -0.00004 3.14159 3.14148 -0.00007 3.14120 0.00123 -0.00032 -3.14029 3.14150 -0.00001 -0.00016 3.14151 -3.14155 0.00005 0.00011 -3.14148 0.00011 -3.14153 -3.14156 -0.00001 -0.00002 -3.14157 3.14156 0.00002 -0.00002 3.14152 -3.14157 -0.00003 -0.00002 -3.14156 3.14152 -0.00001 -0.00019 0.00058 -0.00009 -0.00016 0.00007 0.00032 -0.00002 0.00049 0.00062 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0.00066 0.00032 -0.00098 0.00041 0.00012 -0.00053 0.00115 -0.00087 -0.00028 0.00020 -0.00018 -0.00002 -0.00004 -0.00021 0.00025 -0.00034 -0.00011 0.00045 -0.00002 0.00056 -0.00054 -0.00020 0.00023 -0.00003 -0.00018 0.00030 -0.00012 -0.00007 -0.00009 0.00017 -0.00006 -0.00019 0.00025 0.00007 -0.00005 -0.00002 0.00006 0.00063 -0.00007 -0.00034 -0.00059 -0.00087 -0.00269 -0.00285 0.00143 0.00127 0.00087 0.00080 -0.00084 -0.00091 -0.00214 0.00109 -0.00071 -0.00054 -0.00044 -0.00027 0.00041 0.00028 0.00015 0.00001 0.00039 0.00020 0.00022 0.00004 -0.00011 0.00007 -0.00004 0.00014 -0.00001 0.00006 -0.00008 -0.00001 0.00003 -0.00005 0.00017 0.00010 0.00145 -0.00163 0.00136 -0.00172 0.00014 0.00002 0.00023 0.00010 -0.00009 -0.00002 -0.00018 -0.00011 -0.00016 -0.00010 -0.00004 0.00003 0.00006 0.00003 -0.00001 -0.00004 0.00004 0.00009 -0.00002 0.00003 0.00001 -0.00004 0.00004 -0.00001 2.43131 2.48705 2.44632 2.44247 2.61843 2.60308 1.97128 2.76369 2.78450 2.49740 2.73193 2.71007 2.66830 2.64373 2.69110 2.06525 2.62964 2.06214 2.06559 2.76571 2.69041 2.69427 2.09303 2.66484 2.07343 2.65834 2.06819 2.67242 2.06942 2.68033 2.06996 2.07000 2.09902 2.16801 2.01616 2.13046 2.08541 2.06732 2.16719 2.05225 2.06375 2.02291 2.12476 2.10586 2.05256 2.13341 2.03647 2.11330 2.07961 2.08454 2.11903 2.07832 2.09419 2.11067 2.11636 2.04815 2.11867 2.08678 2.07624 2.12017 2.07197 2.13198 2.07924 2.12375 2.12211 2.03733 2.10325 2.08716 2.09278 2.09705 2.07486 2.11128 2.09396 2.09326 2.09597 2.10043 2.09195 2.09081 2.09246 2.09568 2.09505 -3.14151 0.00047 -3.14157 -0.00011 -0.00033 3.14112 3.14107 -0.00068 -0.00046 3.14097 3.14147 -0.00018 0.00005 3.14158 3.14061 0.00055 -0.00044 3.14132 3.14129 -0.00013 -3.14136 0.00016 0.00010 -3.14156 -3.14135 0.00015 0.00008 3.14158 3.14153 0.00004 0.00000 -3.14149 -3.14157 0.00005 -0.00003 3.14159 -0.00002 3.14154 -3.14154 0.00002 -3.14053 -0.00040 0.00104 3.14118 -3.14154 0.00001 0.00007 -3.14157 3.14154 0.00002 -0.00007 -3.14159 -0.00005 3.14156 3.14159 0.00002 0.00004 -3.14154 3.14156 -0.00002 0.00002 -3.14158 -3.14159 0.00000 -0.00001 3.14158 3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000617 0.000125 0.005292 0.001759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.856880e-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 1 2 3 4 5 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 15 15 16 17 17 18 18 19 19 20 20 21 6 6 7 7 8 9 25 10 11 16 10 13 12 12 14 22 14 23 24 16 17 18 26 19 27 20 28 21 29 21 30 31 1.2868 1.316 1.2947 1.2927 1.3856 1.3772 1.0432 1.4617 1.4725 1.3218 1.4454 1.434 1.412 1.3991 1.424 1.093 1.3915 1.0914 1.093 1.4636 1.4236 1.4257 1.1075 1.41 1.097 1.4065 1.0943 1.4139 1.095 1.4181 1.0953 1.0953 -DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 8 9 1 1 2 3 3 4 5 5 5 10 6 6 9 7 7 12 10 10 11 9 9 14 11 11 13 16 16 17 8 8 15 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 25 25 2 10 10 4 11 11 16 10 13 13 9 12 12 12 14 14 11 22 22 14 23 23 13 24 24 17 18 18 15 26 26 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 120.2191 124.2307 115.5502 122.0607 119.4397 118.4992 124.1256 117.6081 118.2662 115.9298 121.7393 120.6691 117.5916 122.1974 116.6631 121.1395 119.1293 119.4287 121.442 119.0133 120.0384 120.9483 121.2473 117.3604 121.3923 119.5663 118.9716 121.4621 118.7345 122.1598 119.1057 121.6832 121.5554 116.7614 120.5191 119.5721 119.9089 120.1623 118.8632 120.9745 119.9791 119.9404 120.0805 120.3491 119.8708 119.7802 119.8847 120.0765 120.0388 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 25 8 8 25 25 1 1 2 2 3 3 4 4 5 5 5 5 13 13 5 5 10 10 6 6 9 9 7 7 14 14 7 7 12 12 9 9 23 23 17 17 18 18 16 16 18 18 16 16 17 17 15 15 27 27 15 15 28 28 17 17 29 29 18 18 30 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 16 16 10 13 10 13 9 12 9 12 12 14 12 14 15 26 6 12 6 12 14 23 14 23 11 22 11 22 10 22 10 22 13 24 13 24 11 24 11 24 8 26 8 26 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 -179.9986 -0.0091 -179.9947 0.0132 0.0149 180.0228 180.1243 0.1244 -0.1085 179.8917 179.9428 -0.0566 0.0509 180.0516 180.0661 -0.0311 0.0158 180.0156 180.0081 0.0079 -180.0103 -0.0065 -0.0027 -179.9989 -180.0081 -0.0032 -0.0079 179.997 180.0032 -0.0017 0.0026 -180.0024 -179.9981 -0.0003 0.0026 180.0004 -0.0024 179.9998 -180.0064 -0.0041 -180.0223 0.0706 -0.0182 180.0746 -180.005 -0.0007 -0.0089 -180.0046 180.0024 0.0027 0.0064 -179.9933 0.0064 180.0038 180.002 -0.0006 -0.0014 -179.9987 179.9983 0.001 -0.0012 -180.0044 -179.9986 -0.0018 -0.0013 180.0019 179.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.16349999999983 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,16,15,11,9,10,8,5,7,6,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s9;s7;s10s11;s9;s11s13;;s8s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s5;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157717 0.000000 6.156424 7.028953 0.000000 4.771101 6.205674 2.164757 0.000000 4.141374 2.583679 6.321741 6.341993 0.000000 1.215430 1.234953 5.988365 5.006139 2.929363 0.000000 4.984332 6.025465 1.220214 1.219669 5.675935 4.919218 0.000000 5.522415 3.888681 6.894775 7.284701 1.382121 4.311306 6.456860 0.000000 3.623296 2.826110 4.963993 4.985909 1.382894 2.545207 4.293056 2.377400 0.000000 2.300490 2.307891 4.729849 4.146384 2.441145 1.455378 3.776404 3.696490 1.434936 0.000000 4.070912 4.731111 2.301864 2.302802 4.206758 3.728832 1.469268 5.024712 2.823921 2.428400 0.000000 2.684251 3.559786 3.557365 2.734184 3.724557 2.444262 2.476883 4.839877 2.462555 1.413009 1.386732 0.000000 4.762935 4.252565 4.099352 4.720969 2.459760 3.826694 3.752693 2.796827 1.434150 2.463093 2.420315 2.814848 0.000000 4.942629 5.013278 2.730502 3.585162 3.708129 4.279101 2.496541 4.166586 2.442971 2.825290 1.425767 2.442969 1.369810 0.000000 7.733204 5.839003 9.048060 9.640517 3.670068 6.521327 8.746567 2.404264 4.781438 6.079375 7.353629 7.243631 5.001298 6.338459 0.000000 6.279570 4.363413 8.201077 8.530730 2.306277 5.072691 7.741659 1.306816 3.560185 4.747296 6.296813 5.999189 4.103626 5.473356 1.475592 0.000000 8.655835 6.623370 10.434646 10.945699 4.780452 7.468624 10.092556 3.661376 6.011481 7.221595 8.677381 8.464083 6.364824 7.715479 1.407996 2.474558 0.000000 8.387849 6.691828 8.695556 9.593871 4.248315 7.177464 8.583479 2.866208 5.061890 6.469834 7.293932 7.449156 4.873634 6.094378 1.404968 2.521622 2.431611 0.000000 10.012527 8.004318 11.369830 12.056478 6.051640 8.815918 11.136152 4.829465 7.206732 8.482545 9.762900 9.669281 7.383507 8.693091 2.427703 3.761771 1.395439 2.800210 0.000000 9.784459 8.062547 9.806113 10.850567 5.643997 8.573359 9.796386 4.262174 6.440776 7.856684 8.563358 8.799790 6.151488 7.300036 2.426860 3.794126 2.799787 1.397426 2.422250 0.000000 10.521624 8.641397 11.089080 12.015932 6.415077 9.307192 11.005647 5.072281 7.392292 8.762640 9.714952 9.820460 7.295055 8.514325 2.803432 4.278444 2.423276 2.423471 1.399845 1.397779 0.000000 2.342795 3.863576 3.913672 2.441595 4.616740 2.633604 2.705076 5.824383 3.462931 2.179433 2.167649 1.106129 3.920965 3.449336 8.224503 6.920851 9.395316 8.504658 10.640081 9.867332 10.854069 0.000000 5.739818 4.939063 4.774131 5.692278 2.689325 4.716806 4.639491 2.444348 2.180223 3.451019 3.421464 3.911060 1.096259 2.144520 4.303591 3.685502 5.706019 3.952437 6.595890 5.162219 6.370459 5.017186 0.000000 6.006581 6.100950 2.401163 3.896617 4.614212 5.376516 2.686016 4.838140 3.449685 3.923571 2.176895 3.423431 2.157966 1.098847 6.799760 6.127486 8.204013 6.334206 9.054683 7.411345 8.708722 4.336482 2.499096 0.000000 3.743018 1.816386 7.035067 6.767894 1.051746 2.558049 6.259374 2.132660 2.110919 2.641692 4.808151 4.046838 3.407173 4.551101 4.037466 2.564697 4.913611 4.882001 6.270653 6.247642 6.840720 4.757129 3.736099 5.528357 0.000000 6.104645 4.023070 8.865694 8.956203 2.617657 4.949212 8.282857 2.145201 3.994717 4.947704 6.815328 6.303752 4.825516 6.173882 2.186648 1.104570 2.620997 3.470302 4.014753 4.613421 4.831425 7.113179 4.588664 6.937543 2.407793 0.000000 8.438802 6.324089 10.874033 11.182433 4.865508 7.297459 10.419451 3.981893 6.197009 7.265853 8.969498 8.589248 6.774681 8.143956 2.172752 2.680726 1.089345 3.422259 2.153316 3.889106 3.407559 9.441436 6.260009 8.745930 4.761608 2.353816 0.000000 7.936133 6.444905 7.678261 8.690724 3.882258 6.751026 7.636678 2.566044 4.430515 5.864909 6.407044 6.704100 4.002430 5.140145 2.167774 2.753153 3.422255 1.091568 3.891777 2.160988 3.412008 7.788894 3.001233 5.297002 4.697323 3.836275 4.327483 0.000000 10.777869 8.709076 12.426156 13.052687 6.936100 9.601598 12.159890 5.784086 8.150854 9.377150 10.768579 10.608998 8.410755 9.735368 3.415325 4.629856 2.156241 3.889907 1.089699 3.409250 2.160773 11.549545 7.655359 10.125581 7.043558 4.686267 2.476650 4.981472 0.000000 10.396721 8.802416 9.770660 11.008525 6.293399 9.200748 9.896176 4.925957 6.914836 8.349124 8.764779 9.162291 6.407198 7.423979 3.413469 4.675352 3.889591 2.157005 3.410233 1.089804 2.159877 10.254782 5.347610 7.373147 7.005485 5.580116 4.978905 2.484333 4.309539 0.000000 11.607418 9.730771 11.966317 12.985618 7.493761 10.392593 11.946413 6.142024 8.440630 9.823822 10.690801 10.852560 8.272036 9.449998 3.893060 5.368004 3.409494 3.410607 2.161238 2.160434 1.089628 11.897733 7.307797 9.570656 7.930318 5.898954 4.304535 4.311013 2.487832 2.488799 0.000000 0.6064624 0.1237186 0.1027563 -14.22606 -14.09567 -14.06676 -10.01124 -9.99225 -9.97854 -9.97013 -9.95863 -9.95354 -9.94583 -9.93948 -9.92750 -9.92475 -9.92410 -9.92353 -9.92288 -1.19089 -1.17707 -1.01986 -1.00681 -0.97695 -0.85968 -0.82221 -0.80146 -0.77886 -0.74332 -0.71276 -0.70047 -0.67487 -0.65295 -0.62389 -0.58531 -0.57168 -0.56475 -0.54399 -0.52365 -0.52212 -0.50946 -0.50764 -0.50028 -0.49226 -0.48068 -0.47848 -0.45413 -0.43530 -0.43231 -0.42463 -0.42240 -0.41487 -0.40850 -0.39671 -0.39531 -0.37354 -0.35947 -0.35221 -0.32958 -0.32272 -0.30746 -0.29428 -0.28948 -0.28417 -0.27614 -0.27179 -0.26423 -0.25968 -0.25281 -0.25002 -0.24622 -0.21443 -0.14036 -0.12809 -0.09791 -0.06139 -0.05592 -0.03985 -0.01554 0.04239 0.05223 0.07093 0.07646 0.08769 0.09066 0.09620 0.10503 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AuxInfo=1/0/N:21,19,20,17,18,14,13,12,16,15,11,9,10,8,5,7,6,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s9;s7;s10s11;s9;s11s13;;s8s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s5;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277116 0.000000 6.273623 7.173900 0.000000 4.796794 6.314601 2.285876 0.000000 4.233987 2.604481 6.384901 6.408395 0.000000 1.286783 1.315952 6.062353 5.030904 2.949426 0.000000 5.022506 6.103979 1.294714 1.292694 5.687669 4.920864 0.000000 5.619200 3.895691 6.970546 7.376900 1.385556 4.334973 6.489941 0.000000 3.701000 2.860536 5.038369 5.057027 1.377162 2.545029 4.310540 2.395224 0.000000 2.375152 2.388290 4.790873 4.178524 2.465753 1.461706 3.768266 3.731536 1.445378 0.000000 4.130454 4.807564 2.368901 2.375363 4.215170 3.734013 1.472539 5.052510 2.838023 2.422259 0.000000 2.731445 3.642018 3.632667 2.767020 3.751435 2.445943 2.476178 4.883801 2.488691 1.411990 1.399062 0.000000 4.837618 4.289429 4.164788 4.807528 2.442887 3.825222 3.774426 2.806222 1.434025 2.462836 2.432972 2.840428 0.000000 5.015310 5.080217 2.773753 3.662156 3.715712 4.287355 2.501327 4.197703 2.462283 2.826761 1.423978 2.462422 1.391484 0.000000 7.787340 5.758634 9.213433 9.790670 3.671202 6.510181 8.852943 2.433332 4.826311 6.120548 7.443784 7.314762 5.093027 6.458681 0.000000 6.330457 4.299682 8.289102 8.613645 2.295309 5.057647 7.776116 1.321766 3.565971 4.760751 6.323872 6.026343 4.126262 5.517480 1.463553 0.000000 8.657986 6.486006 10.600055 11.073673 4.775589 7.417715 10.187252 3.702622 6.042485 7.237826 8.754995 8.510231 6.454902 7.834316 1.423602 2.484339 0.000000 8.534326 6.698204 8.949755 9.852553 4.300922 7.248596 8.789936 2.917817 5.181780 6.592722 7.477352 7.613801 5.045354 6.302086 1.425723 2.529034 2.456395 0.000000 10.045641 7.890122 11.602720 12.249662 6.073501 8.795100 11.296253 4.890505 7.278103 8.538081 9.898166 9.764312 7.525819 8.872429 2.460383 3.784710 1.410011 2.833314 0.000000 9.935088 8.060553 10.116836 11.156345 5.703519 8.648711 10.052980 4.322474 6.577732 7.995102 8.786503 8.991024 6.356252 7.552462 2.454836 3.808431 2.825050 1.406542 2.451173 0.000000 10.623714 8.588531 11.388286 12.290711 6.464538 9.343857 11.239416 5.141383 7.509872 8.872904 9.915568 9.980983 7.486910 8.752622 2.839448 4.302515 2.445309 2.450538 1.413884 1.418132 0.000000 2.374830 3.950843 3.984632 2.448165 4.637444 2.639713 2.700577 5.857710 3.477366 2.175618 2.173633 1.092960 3.933384 3.455925 8.272528 6.932563 9.412168 8.648462 10.703507 10.035631 10.986697 0.000000 5.803653 4.945405 4.840633 5.785997 2.646840 4.701715 4.668393 2.426930 2.164751 3.442413 3.435007 3.931554 1.091393 2.170135 4.407597 3.701467 5.818390 4.136093 6.764893 5.385188 6.586034 5.024505 0.000000 6.072833 6.159785 2.426119 3.980682 4.611829 5.379177 2.696742 4.859989 3.461212 3.919268 2.174904 3.438253 2.172225 1.093020 6.936881 6.172992 8.348859 6.560783 9.269536 7.697925 8.986479 4.340589 2.530470 0.000000 3.772851 1.772893 7.052597 6.765650 1.043239 2.519401 6.214587 2.152752 2.055294 2.603441 4.762300 4.008696 3.357899 4.515847 4.034365 2.571147 4.898581 4.925942 6.276847 6.293301 6.873634 4.715218 3.679182 5.488717 0.000000 6.028851 3.829340 8.861467 8.919224 2.525381 4.816708 8.210758 2.122701 3.901636 4.850018 6.738660 6.215835 4.764819 6.128593 2.197347 1.107528 2.659327 3.496628 4.067298 4.651837 4.883689 7.006703 4.540358 6.902114 2.325964 0.000000 8.367338 6.120036 10.977895 11.232754 4.828601 7.184621 10.445160 4.008363 6.178107 7.223763 8.983663 8.569007 6.814419 8.205831 2.184416 2.688848 1.097049 3.450649 2.175830 3.922098 3.439163 9.388750 6.326247 8.833694 4.713796 2.389342 0.000000 8.125891 6.498684 7.951097 8.984172 3.945185 6.858428 7.871771 2.603076 4.574460 6.017867 6.619378 6.902865 4.196739 5.370931 2.176364 2.747372 3.442894 1.094337 3.927561 2.181808 3.448290 7.969702 3.205131 5.541266 4.749717 3.839674 4.347730 0.000000 10.774178 8.560812 12.649247 13.222791 6.950041 9.552825 12.303299 5.846049 8.208190 9.412012 10.887582 10.681604 8.543765 9.904595 3.451253 4.657694 2.174465 3.928304 1.094990 3.444542 2.179456 11.586557 7.819446 10.334504 7.039737 4.745412 2.503532 5.022546 0.000000 10.596720 8.843498 10.142372 11.383515 6.375196 9.318550 10.217935 4.994399 7.088138 8.530084 9.044353 9.406521 6.653599 7.728519 3.447231 4.696165 3.920308 2.170826 3.442080 1.095267 2.180277 10.478817 5.609621 7.718923 7.071060 5.621909 5.017358 2.515268 4.347755 0.000000 11.718128 9.681782 12.298509 13.290594 7.550952 10.437642 12.210792 6.216978 8.571346 9.947239 10.915983 11.031918 8.483134 9.713704 3.934740 5.397778 3.438045 3.441077 2.179664 2.183086 1.095294 12.048525 7.543645 9.880719 7.968909 5.958436 4.343993 4.353066 2.511624 2.510413 0.000000 0.6122351 0.1196763 0.1001078 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8613 LenP2D= 27756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1019.28927845378 -1018.78457901640 0.504699437385 -1016.81712524305 1.967453773342 -1019.52766552722 -2.710540284166 -1019.75306782113 -0.225402293913 -1019.66423482429 0.088832996840 -1019.79236429736 -0.128129473064 -1019.81368165621 -0.021317358856 -1019.81412799561 -0.000446339397 -1019.81532262633 -0.001194630723 -1019.81546700251 -0.000144376178 -1019.81546908143 -0.000002078917 -1019.81546104637 0.000008035057 -1019.81545788124 0.000003165130 -1019.81546186083 -0.000003979586 -1019.81546189877 -0.000000037947 -1019.81546197599 -0.000000077212 -1019.81546202960 -0.000000053612 -1019.81546203376 -0.000000004161 -1019.81546203390 -0.000000000138 -1019.81546203394 -0.000000000041 -1019.81546203392 0.000000000022 -1019.81546203 22 1.016561939206e+03 -5.371718073051e+03 1.840364592994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.23876535e+00 1.27524310e-01 5.85770174e-05 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.089169867 -0.043632396 0.000002981 -0.082735194 -0.048199147 -0.000012915 -0.004620644 0.098717658 0.000004735 0.081821390 -0.055363227 0.000005538 -0.009610287 -0.002626585 -0.000005968 -0.005116853 0.071143502 0.000000888 -0.061022593 -0.036999556 0.000000248 0.009110792 0.004314718 -0.000005014 -0.004579774 -0.012214792 -0.000009882 0.006778301 0.023539270 0.000012874 -0.018438556 0.002549255 -0.000008663 0.011441416 -0.014873454 0.000000985 -0.021506381 -0.006455776 -0.000002284 0.019799934 0.012507640 0.000002647 0.014961039 -0.014081557 -0.000026577 -0.016180915 0.004564673 0.000054875 -0.001339295 -0.005505678 -0.000004528 0.005528343 0.011535906 -0.000006257 -0.010139072 -0.005762967 0.000009102 0.005465074 0.009827589 -0.000002110 -0.012334459 0.003396562 0.000005018 -0.006810379 0.004193559 -0.000000964 0.001631102 -0.004233828 -0.000000609 -0.000361177 -0.003574255 -0.000000408 0.007433683 0.011934957 0.000000566 0.005183385 -0.002389806 -0.000014664 0.001074736 -0.005152368 -0.000000256 0.002421480 -0.000949435 -0.000001454 -0.003370421 -0.001894955 0.000002326 -0.000098250 0.003820732 -0.000000785 -0.003556293 0.001863761 0.000000555 0.098717658 0.023914479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.84519251660 -1019.84519265235 -0.000000135748 -1019.84527867972 -0.000086027369 -1019.84527088484 0.000007794872 -1019.84527878691 -0.000007902066 -1019.84527910395 -0.000000317044 -1019.84527915467 -0.000000050714 -1019.84527918509 -0.000000030419 -1019.84527918688 -0.000000001798 -1019.84527918714 -0.000000000258 -1019.84527918717 -0.000000000030 -1019.84527918714 0.000000000033 -1019.84527919 12 1.015328735630e+03 -5.332872409651e+03 1.821812334513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817857 -18.816904 -18.802984 -18.802655 -14.229095 -14.214945 -14.099749 -14.073923 -10.015435 -10.003382 -9.989014 -9.977013 -9.964263 -9.959466 -9.950561 -9.948332 -9.936625 -9.934113 -9.932653 -9.932104 -9.931721 -1.124257 -1.111851 -0.983115 -0.966286 -0.956492 -0.860802 -0.823446 -0.800347 -0.777256 -0.742729 -0.715500 -0.701870 -0.677084 -0.654250 -0.630002 -0.589849 -0.575035 -0.567764 -0.548526 -0.526002 -0.511351 -0.500005 -0.487248 -0.485253 -0.482339 -0.476828 -0.472663 -0.449966 -0.440676 -0.430697 -0.428812 -0.424194 -0.416153 -0.409426 -0.400482 -0.398551 -0.373402 -0.365464 -0.352582 -0.336208 -0.326887 -0.309343 -0.289946 -0.287148 -0.282586 -0.269699 -0.269656 -0.262888 -0.260685 -0.253358 -0.252851 -0.241709 -0.218163 -0.156081 -0.143045 -0.107889 -0.070348 -0.063031 -0.047737 -0.022821 0.027557 0.048713 0.057837 0.068341 0.070491 0.079766 0.084605 0.093966 0.105478 0.112499 0.121650 0.126935 0.132064 0.137814 0.142503 0.150509 0.159859 0.160793 0.176553 0.185602 0.193375 0.199340 0.214351 0.217483 0.225932 0.227649 0.240846 0.250730 0.254554 0.259117 0.272525 0.274166 0.277891 0.292102 0.292805 0.298665 0.308602 0.309625 0.318961 0.332576 0.335612 0.342777 0.344048 0.345664 0.351639 0.356329 0.361251 0.366256 0.367485 0.374745 0.376293 0.377625 0.389227 0.394134 0.401200 0.404225 0.410364 0.433613 0.442503 0.448473 0.457417 0.463042 0.475845 0.484899 0.491364 0.520688 0.529599 0.536569 0.542779 0.549764 0.561697 0.566758 0.572196 0.581472 0.593297 0.594400 0.601169 0.603622 0.635267 0.639939 0.648973 0.660491 0.661109 0.668504 0.679804 0.681587 0.692405 0.718273 0.736188 0.763251 0.783263 0.805369 0.822358 0.858920 0.860000 0.883768 0.890917 0.900677 0.913570 0.922410 0.930976 0.942530 0.974582 0.990432 0.997297 1.027801 1.046856 1.060104 1.079214 1.094531 1.102247 1.135530 1.166730 1.209288 1.219708 1.244061 1.286509 1.301274 1.336142 1.371352 1.414085 1.443905 1.458819 1.521333 1.550221 1.598196 1.722466 1.766048 22.206876 22.259679 22.481893 22.520478 22.528374 22.541734 22.569754 22.607775 22.635347 22.657625 22.666790 22.724635 22.747633 31.320933 31.349199 31.440261 31.518067 41.439993 41.446126 41.532845 41.561230 29.116915 29.116642 29.116843 29.116861 22.047023 22.046789 22.043889 22.046316 15.955437 15.954016 15.953969 15.953738 15.952898 15.954146 15.953983 15.954749 15.954912 15.956183 15.955809 15.955339 15.955146 2.475759 2.489421 2.082309 2.734372 2.813302 1.740927 1.759568 1.605876 1.956103 1.786085 1.704948 1.618221 2.053456 1.958420 1.628052 1.579091 1.506003 1.835626 1.823071 1.856728 1.546555 2.289591 1.640201 1.591188 1.461153 2.027443 1.705370 2.408280 1.454503 1.310370 2.175755 1.352485 1.476493 1.525262 1.341874 1.281207 1.128777 1.480001 1.108784 1.444685 1.376758 1.303750 2.161046 1.945546 1.850958 2.388962 2.282933 1.332589 2.383637 1.140997 2.437328 2.585201 1.655748 2.436605 2.344924 1.749554 1.767162 1.388729 2.002877 1.645378 2.880520 1.627540 2.562264 2.033866 3.101533 1.645000 1.386458 1.420148 1.734014 1.267518 1.271328 1.677228 2.542196 1.919230 1.956821 1.654308 2.338112 1.855323 1.501602 1.893217 1.667263 1.498143 1.774748 1.618885 2.297299 1.309137 1.340911 2.403660 1.363926 1.431522 1.370212 1.491918 1.390512 1.378115 1.988033 1.436867 1.912260 1.332572 1.990603 1.598282 2.129769 1.520441 1.837894 2.376116 1.493348 2.324808 2.047529 1.525567 2.048920 1.517331 2.123292 2.085617 2.022665 1.857946 1.524102 2.108597 2.545619 2.235459 2.076237 2.104048 1.588542 1.604043 1.848296 2.242690 2.228428 2.494167 2.476605 2.588076 2.129179 2.506557 2.017854 2.305224 3.244305 2.412034 2.465489 2.056996 2.316944 3.078906 2.123271 2.111192 2.510576 2.386697 2.598640 2.315183 2.621264 2.314147 2.752041 2.339020 2.297364 2.402219 2.386389 2.365774 2.405079 2.743255 2.703130 2.824821 2.711065 2.711293 2.907631 2.722167 2.728991 2.763918 2.855494 2.744558 2.914627 3.064625 2.828769 2.817449 2.931978 2.713389 2.939693 2.669815 2.668630 2.709645 2.778175 2.685665 2.779102 2.770051 3.903040 3.619371 3.286039 3.900375 2.932837 4.145535 4.796743 4.759449 5.348534 5.358059 57.414097 57.412014 57.410689 57.413148 57.405976 57.404031 57.402057 57.397602 57.390069 57.396791 57.400378 57.383585 57.380427 80.066273 80.067319 80.092174 80.044616 105.850771 105.851493 105.838819 105.837521 1.015328735630D+03 PT2771.200S Tue Dec 5 12:45:57 2017 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 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.162735 -0.243531 -0.186280 -0.182780 -0.429908 0.046957 0.029816 0.006583 0.329144 0.202512 0.416330 -0.518683 -0.274022 -0.366873 0.443752 -0.385014 -0.380723 -0.361030 -0.224146 -0.220554 -0.231723 0.327581 0.286703 0.289597 0.359484 0.224102 0.232505 0.260362 0.236875 0.236590 0.239109 0.00000 -14.21494 -14.09975 -14.07392 -10.01543 -10.00338 -9.98901 -9.97701 -9.96426 -9.95947 -9.95056 -9.94833 -9.93663 -9.93411 -9.93265 -9.93210 -9.93172 -1.12426 -1.11185 -0.98311 -0.96629 -0.95649 -0.86080 -0.82345 -0.80035 -0.77726 -0.74273 -0.71550 -0.70187 -0.67708 -0.65425 -0.63000 -0.58985 -0.57503 -0.56776 -0.54853 -0.52600 -0.51135 -0.50000 -0.48725 -0.48525 -0.48234 -0.47683 -0.47266 -0.44997 -0.44068 -0.43070 -0.42881 -0.42419 -0.41615 -0.40943 -0.40048 -0.39855 -0.37340 -0.36546 -0.35258 -0.33621 -0.32689 -0.30934 -0.28995 -0.28715 -0.28259 -0.26970 -0.26966 -0.26289 -0.26068 -0.25336 -0.25285 -0.24171 -0.21816 -0.15608 -0.14305 -0.10789 -0.07035 -0.06303 -0.04774 -0.02282 0.02756 0.04871 0.05784 0.06834 0.07049 0.07977 0.08461 0.09397 0.10548 0.11250 0.12165 0.12694 0.13206 0.13781 0.14250 0.15051 0.15986 0.16079 0.17655 0.18560 0.19338 0.19934 0.21435 0.21748 0.22593 0.22765 0.24085 0.25073 0.25455 0.25912 0.27253 0.27417 0.27789 0.29210 0.29280 0.29867 0.30860 0.30962 0.31896 0.33258 0.33561 0.34278 0.34405 0.34566 0.35164 0.35633 0.36125 0.36626 0.36748 0.37474 0.37629 0.37763 0.38923 0.39413 0.40120 0.40422 0.41036 0.43361 0.44250 0.44847 0.45742 0.46304 0.47585 0.48490 0.49136 0.52069 0.52960 0.53657 0.54278 0.54976 0.56170 0.56676 0.57220 0.58147 0.59330 0.59440 0.60117 0.60362 0.63527 0.63994 0.64897 0.66049 0.66111 0.66850 0.67980 0.68159 0.69241 0.71827 0.73619 0.76325 0.78326 0.80537 0.82236 0.85892 0.86000 0.88377 0.89092 0.90068 0.91357 0.92241 0.93098 0.94253 0.97458 0.99043 0.99730 1.02780 1.04686 1.06010 1.07921 1.09453 1.10225 1.13553 1.16673 1.20929 1.21971 1.24406 1.28651 1.30127 1.33614 1.37135 1.41409 1.44391 1.45882 1.52133 1.55022 1.59820 1.72247 1.76605 22.20688 22.25968 22.48189 22.52048 22.52837 22.54173 22.56975 22.60778 22.63535 22.65762 22.66679 22.72464 22.74763 31.32093 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13277 0.85881 0.99282 0.93369 0.98817 1.24880 1.04802 0.23833 0.37936 0.36496 1.13272 0.85890 0.98175 0.94232 0.96035 1.25472 1.08442 0.22304 0.41524 0.41250 1.13276 0.85882 0.99133 0.92922 1.37327 0.86778 1.04384 0.45460 0.18402 0.37512 1.13277 0.85882 0.99176 0.92996 1.04149 1.19864 1.04453 0.27548 0.35976 0.37201 1.15918 0.83098 0.83229 0.76275 0.92796 1.01771 1.14322 0.09739 0.20941 0.43530 1.15964 0.83049 0.89074 0.65184 0.93777 0.99752 0.97680 0.04242 0.17457 0.31293 1.15965 0.83048 0.89326 0.64544 0.99015 0.95499 0.96737 0.14987 0.07812 0.31470 1.15986 0.83013 0.89678 0.78072 0.86609 1.12941 0.87897 -0.05045 0.23599 0.27989 1.17438 0.81398 0.77108 0.31270 0.85520 0.93745 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0.49600 0.16727 0.50726 0.20036 0.50495 0.20167 0.46224 0.18775 0.51247 0.26564 0.51470 0.25507 0.51302 0.22629 0.51504 0.24891 0.51501 0.25012 0.51486 0.24779 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 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.185724 -0.265969 -0.210761 -0.205212 -0.416202 0.025279 0.015975 -0.007378 0.312340 0.262863 0.447814 -0.497630 -0.289183 -0.368246 0.442675 -0.366007 -0.368478 -0.357098 -0.220700 -0.216211 -0.225737 0.336728 0.292386 0.293382 0.350010 0.221886 0.230224 0.260698 0.236058 0.234867 0.237351 0.00000 -3.66427712e+00 3.19667345e-01 -2.82536765e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3137 0.8125 -0.0007 9.3490 -134.4125 -130.0171 -123.0007 -3.5699 0.0150 0.0094 -5.2690 -0.8737 6.1427 -3.5699 0.0150 0.0094 -402.1697 50.4595 0.0273 -101.4747 -48.4851 0.0396 33.8460 -5.2098 0.0048 0.0477 -10836.3656 -2264.2464 -123.0809 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-0.000005371 -0.000103816 0.000093480 -0.000000075 -0.000075283 -0.000005422 0.000001464 0.000083194 -0.000072349 -0.000002940 0.000044299 0.000022300 -0.000001212 0.000060276 0.000016617 -0.000003340 -0.000076004 -0.000031686 0.000044144 -0.000010734 -0.000122429 0.000002000 0.000048939 0.000065221 0.000001215 -0.000049653 -0.000060141 -0.000000981 0.000028937 0.000081142 0.000000486 -0.000066701 0.000031794 0.000002286 276.16349999999983 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,16,15,11,9,10,8,5,7,6,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s9;s7;s10s11;s9;s11s13;;s8s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s5;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000220720 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16349999999983 0 1 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,16,15,11,9,10,8,5,7,6,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s9;s7;s10s11;s9;s11s13;;s8s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s5;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2640.inp" -scrdir="/scratch/" chk=000220720-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220720 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000968 0.000201 0.004839 0.001914 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.700323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.8860532644 230 544 230 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 31 31 31 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 0 276.16349999999983 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,16,15,11,9,10,8,5,7,6,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s9;s7;s10s11;s9;s11s13;;s8s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s5;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277116 0.000000 6.273623 7.173899 0.000000 4.796794 6.314601 2.285877 0.000000 4.233986 2.604481 6.384901 6.408395 0.000000 1.286783 1.315953 6.062353 5.030904 2.949425 0.000000 5.022506 6.103979 1.294714 1.292695 5.687668 4.920864 0.000000 5.619199 3.895690 6.970546 7.376900 1.385557 4.334973 6.489941 0.000000 3.700999 2.860536 5.038369 5.057028 1.377161 2.545029 4.310540 2.395224 0.000000 2.375151 2.388290 4.790873 4.178524 2.465753 1.461705 3.768267 3.731536 1.445379 0.000000 4.130453 4.807564 2.368902 2.375363 4.215170 3.734013 1.472539 5.052510 2.838024 2.422258 0.000000 2.731445 3.642017 3.632668 2.767020 3.751435 2.445943 2.476179 4.883801 2.488692 1.411989 1.399062 0.000000 4.837617 4.289428 4.164788 4.807529 2.442887 3.825222 3.774426 2.806222 1.434025 2.462837 2.432972 2.840428 0.000000 5.015309 5.080217 2.773753 3.662156 3.715711 4.287354 2.501326 4.197702 2.462284 2.826761 1.423978 2.462423 1.391484 0.000000 7.787339 5.758634 9.213433 9.790670 3.671202 6.510181 8.852943 2.433332 4.826311 6.120548 7.443784 7.314763 5.093027 6.458681 0.000000 6.330457 4.299682 8.289102 8.613645 2.295310 5.057647 7.776116 1.321766 3.565971 4.760751 6.323872 6.026343 4.126262 5.517480 1.463553 0.000000 8.657985 6.486005 10.600054 11.073673 4.775589 7.417714 10.187252 3.702622 6.042484 7.237826 8.754995 8.510231 6.454902 7.834315 1.423601 2.484338 0.000000 8.534325 6.698203 8.949755 9.852553 4.300922 7.248596 8.789936 2.917817 5.181779 6.592723 7.477352 7.613801 5.045353 6.302086 1.425723 2.529034 2.456394 0.000000 10.045641 7.890122 11.602720 12.249662 6.073502 8.795100 11.296253 4.890506 7.278103 8.538081 9.898166 9.764312 7.525819 8.872429 2.460383 3.784710 1.410012 2.833314 0.000000 9.935087 8.060553 10.116837 11.156346 5.703520 8.648711 10.052980 4.322474 6.577732 7.995103 8.786504 8.991024 6.356252 7.552462 2.454836 3.808431 2.825050 1.406543 2.451173 0.000000 10.623714 8.588531 11.388286 12.290712 6.464539 9.343858 11.239416 5.141383 7.509872 8.872905 9.915568 9.980984 7.486910 8.752623 2.839449 4.302515 2.445309 2.450539 1.413884 1.418133 0.000000 2.374830 3.950843 3.984632 2.448165 4.637444 2.639713 2.700577 5.857710 3.477367 2.175617 2.173632 1.092959 3.933385 3.455925 8.272528 6.932563 9.412167 8.648462 10.703507 10.035631 10.986697 0.000000 5.803652 4.945405 4.840632 5.785997 2.646841 4.701715 4.668393 2.426930 2.164751 3.442413 3.435007 3.931554 1.091392 2.170135 4.407597 3.701467 5.818390 4.136094 6.764893 5.385189 6.586035 5.024505 0.000000 6.072832 6.159785 2.426119 3.980683 4.611828 5.379176 2.696741 4.859988 3.461212 3.919268 2.174904 3.438253 2.172225 1.093020 6.936880 6.172991 8.348858 6.560782 9.269536 7.697924 8.986479 4.340589 2.530469 0.000000 3.772850 1.772892 7.052597 6.765651 1.043239 2.519401 6.214587 2.152752 2.055294 2.603441 4.762301 4.008696 3.357899 4.515847 4.034365 2.571147 4.898581 4.925941 6.276847 6.293302 6.873634 4.715219 3.679182 5.488717 0.000000 6.028851 3.829340 8.861467 8.919224 2.525382 4.816708 8.210758 2.122701 3.901635 4.850019 6.738660 6.215835 4.764819 6.128593 2.197347 1.107528 2.659327 3.496628 4.067298 4.651837 4.883690 7.006703 4.540358 6.902113 2.325964 0.000000 8.367338 6.120036 10.977895 11.232754 4.828602 7.184622 10.445161 4.008363 6.178107 7.223764 8.983663 8.569007 6.814419 8.205831 2.184416 2.688848 1.097049 3.450649 2.175830 3.922098 3.439163 9.388751 6.326247 8.833693 4.713796 2.389342 0.000000 8.125890 6.498683 7.951097 8.984172 3.945185 6.858427 7.871771 2.603075 4.574459 6.017867 6.619378 6.902865 4.196739 5.370931 2.176364 2.747371 3.442894 1.094337 3.927560 2.181808 3.448291 7.969702 3.205131 5.541265 4.749717 3.839674 4.347730 0.000000 10.774177 8.560811 12.649247 13.222791 6.950041 9.552824 12.303299 5.846048 8.208189 9.412012 10.887581 10.681604 8.543765 9.904595 3.451253 4.657694 2.174465 3.928304 1.094990 3.444542 2.179456 11.586557 7.819446 10.334503 7.039737 4.745412 2.503532 5.022545 0.000000 10.596720 8.843498 10.142373 11.383516 6.375197 9.318550 10.217935 4.994399 7.088138 8.530085 9.044353 9.406521 6.653600 7.728519 3.447231 4.696165 3.920308 2.170827 3.442079 1.095267 2.180277 10.478817 5.609622 7.718923 7.071060 5.621909 5.017357 2.515269 4.347755 0.000000 11.718127 9.681782 12.298509 13.290594 7.550953 10.437642 12.210791 6.216978 8.571346 9.947239 10.915983 11.031918 8.483134 9.713704 3.934741 5.397777 3.438045 3.441077 2.179664 2.183086 1.095294 12.048525 7.543646 9.880719 7.968909 5.958436 4.343993 4.353066 2.511624 2.510413 0.000000 C13H10N4O4 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 0 276.16349999999983 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,16,15,11,9,10,8,5,7,6,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s9;s7;s10s11;s9;s11s13;;s8s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s5;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6122351 0.1196763 0.1001078 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= 10731 NPrTT= 56416 LenC2= 8613 LenP2D= 27756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1019.28301511045 -1019.38030104496 -0.097285934515 -1013.66715734924 5.713143695723 -1019.30865388489 -5.641496535646 -1019.55560197881 -0.246948093918 -1019.69732958457 -0.141727605764 -1019.41221083960 0.285118744973 -1019.82260166219 -0.410390822595 -1019.83506423585 -0.012462573655 -1019.83911288716 -0.004048651309 -1019.84499061981 -0.005877732654 -1019.84514158375 -0.000150963939 -1019.84518329687 -0.000041713117 -1019.84518888743 -0.000005590567 -1019.84527734573 -0.000088458293 -1019.84526451204 0.000012833688 -1019.84527789450 -0.000013382465 -1019.84527903711 -0.000001142610 -1019.84527911209 -0.000000074975 -1019.84527913243 -0.000000020348 -1019.84527915127 -0.000000018832 -1019.84527915453 -0.000000003266 -1019.84527915498 -0.000000000449 -1019.84527915507 -0.000000000089 -1019.84527916 24 1.015328737028e+03 -5.332872420070e+03 1.821812350623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035430. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 2.71D+03 3.89D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 1.53D+03 1.05D+01. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 4.08D+00 1.71D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 4.31D-03 5.38D-03. 85 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 1.05D-06 1.32D-04. 26 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 6.47D-11 1.22D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 2.08D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 485 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 496.036 -0.065 232.920 0.027 -0.013 67.505 1090.676 -11.854 608.567 0.127 -0.067 99.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2116.300S Tue Dec 5 12:54:57 2017 -18.81786 -18.81690 -18.80298 -18.80266 -14.22910 -14.21494 -14.09975 -14.07392 -10.01543 -10.00338 -9.98901 -9.97701 -9.96426 -9.95947 -9.95056 -9.94833 -9.93663 -9.93411 -9.93265 -9.93210 -9.93172 -1.12426 -1.11185 -0.98311 -0.96629 -0.95649 -0.86080 -0.82345 -0.80035 -0.77726 -0.74273 -0.71550 -0.70187 -0.67708 -0.65425 -0.63000 -0.58985 -0.57503 -0.56776 -0.54853 -0.52600 -0.51135 -0.50000 -0.48725 -0.48525 -0.48234 -0.47683 -0.47266 -0.44997 -0.44068 -0.43070 -0.42881 -0.42419 -0.41615 -0.40943 -0.40048 -0.39855 -0.37340 -0.36546 -0.35258 -0.33621 -0.32689 -0.30934 -0.28995 -0.28715 -0.28259 -0.26970 -0.26966 -0.26289 -0.26068 -0.25336 -0.25285 -0.24171 -0.21816 -0.15608 -0.14305 -0.10789 -0.07035 -0.06303 -0.04774 -0.02282 0.02756 0.04871 0.05784 0.06834 0.07049 0.07977 0.08461 0.09397 0.10548 0.11250 0.12165 0.12694 0.13206 0.13781 0.14250 0.15051 0.15986 0.16079 0.17655 0.18560 0.19338 0.19934 0.21435 0.21748 0.22593 0.22765 0.24085 0.25073 0.25455 0.25912 0.27253 0.27417 0.27789 0.29210 0.29281 0.29867 0.30860 0.30962 0.31896 0.33258 0.33561 0.34278 0.34405 0.34566 0.35164 0.35633 0.36125 0.36626 0.36749 0.37474 0.37629 0.37763 0.38923 0.39414 0.40120 0.40422 0.41036 0.43361 0.44250 0.44847 0.45742 0.46304 0.47584 0.48490 0.49136 0.52069 0.52960 0.53657 0.54278 0.54976 0.56170 0.56676 0.57220 0.58147 0.59330 0.59440 0.60117 0.60362 0.63527 0.63994 0.64897 0.66049 0.66111 0.66850 0.67980 0.68159 0.69240 0.71827 0.73619 0.76325 0.78326 0.80537 0.82236 0.85892 0.86000 0.88377 0.89092 0.90068 0.91357 0.92241 0.93098 0.94253 0.97458 0.99043 0.99730 1.02780 1.04686 1.06011 1.07922 1.09453 1.10225 1.13553 1.16673 1.20929 1.21971 1.24406 1.28651 1.30127 1.33614 1.37135 1.41408 1.44391 1.45882 1.52133 1.55022 1.59820 1.72247 1.76605 22.20688 22.25968 22.48189 22.52048 22.52837 22.54173 22.56975 22.60778 22.63535 22.65762 22.66679 22.72464 22.74763 31.32093 31.34920 31.44026 31.51807 41.43999 41.44613 41.53284 41.56123 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 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.185724 -0.265969 -0.210760 -0.205214 -0.416202 0.025280 0.015975 -0.007379 0.312340 0.262859 0.447821 -0.497628 -0.289185 -0.368251 0.442677 -0.366005 -0.368480 -0.357095 -0.220700 -0.216214 -0.225737 0.336728 0.292388 0.293383 0.350010 0.221887 0.230225 0.260697 0.236058 0.234868 0.237351 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N C C C C C C C C C C C C C -0.185724 -0.265969 -0.210760 -0.205214 -0.066192 0.025280 0.015975 -0.007379 0.312340 0.262859 0.447821 -0.160900 0.003202 -0.074868 0.442677 -0.144119 -0.138256 -0.096398 0.015358 0.018654 0.011614 0.00000 3.66533229e+00 -3.07371255e-01 -2.82992585e-04 4.96036024e+02 -6.48309871e-02 2.32919994e+02 2.67077358e-02 -1.25575082e-02 6.75054714e+01 -9.4133 -0.0005 0.0002 0.0006 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