Gaussian 09 GINC-KIMIK2075 CBGUSER 000255289 EM64L-G09RevD.01 13-Feb-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 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s6;s7;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8995.inp" -scrdir="/scratch/" chk=000255289.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 000255289 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 16 16 16 12 16 8 15 25 15 7 13 18 7 8 9 10 11 12 17 14 19 13 15 14 20 21 22 23 24 1.3755 1.4481 1.2104 1.366 0.9987 1.2203 1.4285 1.3721 1.0171 1.4133 1.5065 1.394 1.4072 1.4694 1.4074 1.0965 1.3925 1.0889 1.3773 1.4617 1.4059 1.107 1.0872 1.0993 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 7 7 13 7 7 8 5 5 6 2 2 6 6 6 12 7 7 14 8 8 13 1 1 9 5 5 11 10 10 12 3 3 4 1 1 1 22 22 23 1 3 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 16 16 16 16 25 13 18 18 8 9 9 6 10 10 6 11 11 12 17 17 14 19 19 13 15 15 9 14 14 11 20 20 12 21 21 4 11 11 22 23 24 23 24 24 117.9548 111.6175 120.7957 118.5204 120.6838 121.4195 119.3073 119.2732 119.2285 119.7736 120.9979 120.8718 125.1569 113.9713 119.298 120.2569 120.4451 119.7082 120.7123 119.5796 122.1187 121.1545 116.7269 112.7963 125.6562 121.5475 122.4663 117.1652 120.3685 119.1412 119.7419 121.1169 119.5297 113.8228 126.6475 101.4606 110.47 110.4778 110.833 110.8337 112.2682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 25 25 13 13 18 18 7 7 18 18 8 8 9 9 7 7 9 9 7 7 8 8 5 5 6 6 2 2 6 6 6 6 17 17 7 7 19 19 8 8 15 15 8 8 13 13 1 1 9 9 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 15 15 7 7 7 7 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 9 14 22 23 24 4 11 6 10 6 10 11 20 11 20 5 10 5 10 2 11 2 11 12 17 12 17 14 19 14 19 13 15 13 15 1 14 1 14 12 21 12 21 5 20 5 20 3 4 3 4 10 21 10 21 179.9187 -0.0951 -179.9359 62.4821 -62.3497 0.009 -179.9867 -0.0077 179.9956 -179.9688 0.0345 0.012 -179.994 179.9723 -0.0338 -0.0077 179.9889 179.9951 -0.0083 -179.9829 0.0178 0.0143 -179.985 0.0022 179.998 -179.995 0.0007 -179.9964 0.0066 0.007 -179.99 179.9867 -0.0082 -0.014 179.9911 179.9919 0.0051 -0.0038 -179.9907 0.0003 -179.995 179.9974 0.002 -0.0002 -179.994 179.9949 0.0011 -0.0302 179.9744 179.9746 -0.0207 -179.9914 0.0038 -0.0064 179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5853 LenP2D= 19909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.34D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00948 0.01055 0.01184 0.01274 0.01514 0.01586 0.01671 0.01719 0.01843 0.02003 0.02014 0.02032 0.02052 0.02069 0.02084 0.02103 0.02119 0.02141 0.02235 0.05558 0.09906 0.10619 0.11599 0.15786 0.16000 0.16000 0.16000 0.16001 0.16036 0.16043 0.16377 0.18195 0.22544 0.22563 0.23530 0.24169 0.24466 0.24957 0.25000 0.25006 0.25282 0.26171 0.28477 0.31815 0.33040 0.33760 0.34113 0.34420 0.34479 0.34968 0.35146 0.36507 0.37209 0.38938 0.39481 0.40080 0.41491 0.44166 0.44587 0.44828 0.45196 0.47032 0.47749 0.49066 0.49409 0.50709 0.51718 0.77601 0.94396 RFO step: Lambda=-1.32254072D-06. 1 2 3 0.00115751 0.00000234 0.00000000 0.00000163 0.00000062 0.00000062 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 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 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 2.64530 2.76979 2.40209 2.62716 1.88475 2.39169 2.66423 2.58081 1.92994 2.69731 2.84873 2.66556 2.67384 2.79762 2.66504 2.06753 2.65658 2.07281 2.63973 2.80302 2.69241 2.06817 2.06632 2.07756 2.09275 2.09274 2.05796 1.87709 2.12785 2.07053 2.08481 2.12870 2.07372 2.08077 2.06518 2.11330 2.10470 2.09511 2.19317 1.99491 2.10771 2.06823 2.10725 2.09594 2.09856 2.08869 2.09984 2.19736 1.98598 2.01963 2.16761 2.09595 2.14990 2.05373 2.07955 2.08836 2.08100 2.11382 2.11087 2.00613 2.16617 1.83193 1.94379 1.94387 1.91330 1.91324 1.91593 -3.14144 -0.00014 3.14099 1.07195 -1.07321 -0.00302 -3.13890 -0.00010 3.14144 -3.14148 0.00006 0.00018 -3.14153 3.14156 -0.00015 -0.00020 3.14144 -3.14158 0.00006 3.14039 0.00040 -0.00141 -3.14140 0.00002 3.14141 -3.14137 0.00002 3.14159 -0.00002 -0.00006 3.14152 -3.14021 0.00153 -0.00033 3.14141 3.14121 -0.00010 -0.00017 -3.14148 -0.00003 3.14154 3.14158 -0.00003 0.00005 -3.14142 3.14152 0.00004 -0.00323 -3.13890 3.13850 0.00283 -3.14118 0.00043 0.00011 -3.14147 -0.00005 0.00000 -0.00017 0.00004 -0.00002 0.00011 0.00004 -0.00001 -0.00001 0.00001 0.00013 -0.00001 -0.00001 0.00021 0.00004 0.00001 0.00012 0.00003 -0.00002 0.00021 0.00008 -0.00003 0.00001 0.00000 0.00004 0.00004 0.00005 0.00005 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00005 0.00003 0.00005 0.00001 -0.00007 -0.00001 0.00005 -0.00005 -0.00005 0.00002 0.00004 0.00001 -0.00007 0.00006 -0.00003 0.00006 -0.00002 0.00003 -0.00005 0.00002 0.00002 0.00001 -0.00003 0.00012 -0.00010 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00017 -0.00017 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00017 -0.00019 0.00017 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00019 -0.00053 0.00018 -0.00004 0.00003 -0.00006 -0.00005 0.00001 -0.00005 0.00072 -0.00005 0.00002 0.00046 0.00011 0.00001 0.00010 0.00003 -0.00007 0.00044 0.00008 -0.00002 0.00006 0.00000 0.00008 0.00008 -0.00027 0.00034 -0.00001 0.00004 -0.00003 0.00037 0.00004 -0.00041 -0.00012 0.00013 -0.00001 0.00023 0.00035 -0.00058 0.00006 0.00041 -0.00046 -0.00001 0.00002 -0.00001 0.00012 -0.00014 0.00002 0.00009 0.00002 -0.00011 0.00022 -0.00010 -0.00012 0.00003 -0.00003 0.00000 0.00044 -0.00076 0.00032 -0.00002 -0.00008 -0.00007 0.00007 0.00008 0.00002 -0.00013 -0.00013 0.00010 0.00006 0.00015 0.00276 -0.00278 0.00019 0.00027 0.00002 0.00009 -0.00028 -0.00019 -0.00010 -0.00001 0.00021 0.00014 0.00012 0.00005 0.00108 -0.00050 0.00117 -0.00041 -0.00004 0.00003 -0.00012 -0.00006 -0.00011 -0.00006 -0.00003 0.00001 -0.00127 -0.00126 0.00042 0.00043 0.00001 0.00001 -0.00005 -0.00006 0.00001 0.00003 -0.00004 -0.00002 -0.00005 -0.00015 -0.00006 -0.00016 0.00261 -0.00313 0.00262 -0.00312 0.00000 -0.00002 0.00001 -0.00002 -0.00008 -0.00012 0.00007 -0.00010 -0.00002 -0.00003 0.00017 0.00002 -0.00004 0.00002 -0.00008 -0.00001 -0.00006 0.00026 0.00003 0.00002 0.00016 0.00003 -0.00001 0.00020 0.00009 -0.00003 -0.00004 0.00001 0.00002 0.00002 0.00048 0.00010 -0.00002 -0.00017 0.00018 -0.00021 0.00005 0.00016 0.00016 -0.00029 0.00013 -0.00004 -0.00012 0.00016 -0.00009 0.00004 0.00005 -0.00019 0.00002 0.00017 -0.00004 -0.00010 0.00015 -0.00025 0.00024 0.00001 -0.00005 -0.00022 0.00027 0.00009 0.00004 -0.00013 0.00007 0.00023 -0.00029 -0.00021 0.00011 0.00011 -0.00013 -0.00014 0.00023 0.00015 0.00018 -0.00013 0.00010 -0.00036 0.00007 -0.00006 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00004 0.00003 0.00002 0.00001 0.00019 -0.00012 0.00021 -0.00010 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00021 -0.00021 0.00013 0.00013 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00005 -0.00004 0.00010 -0.00003 0.00010 -0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00010 0.00007 -0.00046 0.00009 -0.00006 0.00000 0.00011 -0.00003 -0.00004 -0.00003 0.00064 -0.00006 -0.00004 0.00073 0.00013 0.00003 0.00026 0.00007 -0.00009 0.00064 0.00016 -0.00006 0.00002 0.00000 0.00010 0.00010 0.00021 0.00043 -0.00003 -0.00012 0.00015 0.00016 0.00009 -0.00025 0.00004 -0.00016 0.00012 0.00019 0.00022 -0.00042 -0.00003 0.00045 -0.00042 -0.00020 0.00004 0.00016 0.00007 -0.00024 0.00017 -0.00017 0.00027 -0.00010 0.00017 -0.00032 0.00015 0.00012 0.00001 -0.00013 0.00051 -0.00052 0.00003 -0.00022 0.00003 0.00003 -0.00006 -0.00006 0.00025 0.00002 0.00005 -0.00002 0.00016 -0.00021 0.00283 -0.00284 0.00024 0.00032 0.00001 0.00010 -0.00032 -0.00024 -0.00009 -0.00002 0.00025 0.00017 0.00014 0.00006 0.00127 -0.00062 0.00139 -0.00051 -0.00004 0.00003 -0.00015 -0.00008 -0.00013 -0.00008 -0.00004 0.00001 -0.00148 -0.00147 0.00055 0.00056 0.00004 0.00001 -0.00004 -0.00007 0.00000 0.00002 -0.00004 -0.00003 -0.00011 -0.00019 -0.00012 -0.00020 0.00271 -0.00316 0.00272 -0.00315 -0.00002 -0.00004 0.00001 0.00000 2.64520 2.76986 2.40164 2.62724 1.88469 2.39169 2.66434 2.58078 1.92990 2.69728 2.84937 2.66551 2.67380 2.79834 2.66518 2.06756 2.65684 2.07288 2.63964 2.80366 2.69258 2.06811 2.06634 2.07756 2.09285 2.09284 2.05817 1.87752 2.12782 2.07041 2.08496 2.12886 2.07381 2.08052 2.06522 2.11314 2.10482 2.09530 2.19339 1.99449 2.10768 2.06868 2.10683 2.09574 2.09860 2.08885 2.09992 2.19712 1.98615 2.01947 2.16787 2.09585 2.15007 2.05342 2.07970 2.08848 2.08101 2.11369 2.11139 2.00560 2.16620 1.83171 1.94383 1.94390 1.91325 1.91317 1.91618 -3.14143 -0.00009 3.14096 1.07211 -1.07342 -0.00019 3.14145 0.00013 -3.14142 -3.14147 0.00016 -0.00014 3.14142 3.14146 -0.00016 0.00005 -3.14158 -3.14144 0.00011 -3.14152 -0.00022 -0.00002 3.14127 -0.00002 3.14144 -3.14152 -0.00006 3.14146 -0.00010 -0.00009 3.14153 3.14150 0.00006 0.00022 -3.14122 3.14125 -0.00010 -0.00021 -3.14155 -0.00002 3.14156 3.14154 -0.00006 -0.00006 3.14157 3.14140 -0.00016 -0.00052 3.14112 3.14122 -0.00033 -3.14121 0.00039 0.00012 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000061 0.006903 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.181895e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 16 16 16 12 16 8 15 25 15 7 13 18 7 8 9 10 11 12 17 14 19 13 15 14 20 21 22 23 24 1.3998 1.4657 1.2711 1.3902 0.9974 1.2656 1.4099 1.3657 1.0213 1.4274 1.5075 1.4106 1.4149 1.4804 1.4103 1.0941 1.4058 1.0969 1.3969 1.4833 1.4248 1.0944 1.0934 1.0994 1.1074 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0002|-DE/DX = 0.0001|-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 12 15 7 7 13 7 7 8 5 5 6 2 2 6 6 6 12 7 7 14 8 8 13 1 1 9 5 5 11 10 10 12 3 3 4 1 1 1 22 22 23 1 3 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 16 16 16 16 25 13 18 18 8 9 9 6 10 10 6 11 11 12 17 17 14 19 19 13 15 15 9 14 14 11 20 20 12 21 21 4 11 11 22 23 24 23 24 24 117.9123 107.5493 121.9167 118.6325 119.4508 121.9655 118.8152 119.2193 118.3261 121.0834 120.5905 120.0409 125.6594 114.2996 120.7627 118.5009 120.7364 120.0886 120.2384 119.673 120.3121 125.8996 113.7883 115.7165 124.1947 120.0888 123.18 117.6703 119.1497 119.6542 119.2328 121.113 120.9442 114.9426 124.1123 104.9618 111.3712 111.3756 109.6243 109.6203 109.7745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 16 12 12 12 25 25 13 13 18 18 7 7 18 18 8 8 9 9 7 7 9 9 7 7 8 8 5 5 6 6 2 2 6 6 6 6 17 17 7 7 19 19 8 8 15 15 8 8 13 13 1 1 9 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 16 16 16 15 15 7 7 7 7 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 9 14 22 23 24 4 11 6 10 6 10 11 20 11 20 5 10 5 10 2 11 2 11 12 17 12 17 14 19 14 19 13 15 13 15 1 14 1 14 12 21 12 21 5 20 5 20 3 4 3 4 10 21 10 -179.9914 -0.0081 179.9652 61.4183 -61.4903 -0.1729 180.1545 -0.0058 -180.0087 -179.9936 0.0036 0.0104 180.0038 179.998 -0.0085 -0.0116 -180.0088 -179.9996 0.0033 -180.0687 0.0231 -0.0808 180.011 0.0013 179.9893 -179.987 0.001 179.9997 -0.0012 -0.0032 179.9959 180.0792 0.0875 -0.0187 -180.0103 179.978 -0.006 -0.0096 -179.9936 -0.0015 179.9973 179.9994 -0.0018 0.0031 180.0097 179.9957 0.0023 -0.1849 180.1542 179.823 0.1621 -179.9765 0.0247 0.006 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s6;s7;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.964249 0.000000 7.441804 2.545190 0.000000 8.463954 4.154536 2.235691 0.000000 5.571856 4.106611 4.778427 4.192738 0.000000 3.611963 2.367718 4.272134 4.894144 2.451419 0.000000 4.144258 3.639309 5.066200 5.082172 1.428456 1.413295 0.000000 4.818111 1.210428 2.773641 3.702199 2.896410 1.506513 2.546927 0.000000 2.317953 2.814791 5.182709 6.152409 3.723399 1.393964 2.422648 2.503284 0.000000 3.711421 4.820726 6.456309 6.449894 2.452956 2.454799 1.407187 3.841255 2.820357 0.000000 6.080709 2.381752 2.369695 2.398932 2.410098 2.495518 2.843550 1.469438 3.782013 4.249956 0.000000 1.375518 4.220339 6.537982 7.310843 4.202922 2.417418 2.774470 3.795745 1.407380 2.412898 4.911916 0.000000 6.353024 3.612637 3.616771 2.820654 1.372140 2.821596 2.435212 2.491617 4.215408 3.710508 1.377274 5.042973 0.000000 2.474475 5.056649 7.092295 7.449941 3.725096 2.825132 2.421019 4.331623 2.455121 1.392478 5.113176 1.405872 4.855915 0.000000 7.363066 2.934268 1.366025 1.220287 3.707684 3.867288 4.302335 2.553053 5.045132 5.707146 1.461670 6.273662 2.417460 6.563045 0.000000 1.448067 6.388778 8.835196 9.726496 6.472199 4.832617 5.066886 6.153643 3.660151 4.267526 7.328123 2.420000 7.427660 2.877101 8.670162 0.000000 2.516733 2.517139 5.053616 6.392733 4.613038 2.164679 3.422119 2.708101 1.096514 3.916802 4.152712 2.178760 4.870937 3.446221 5.208409 3.964116 0.000000 6.147085 5.123649 5.667822 4.786533 1.017051 3.362405 2.112400 3.913460 4.529602 2.633325 3.326771 4.774595 2.083614 4.018582 4.501073 6.877191 5.492103 0.000000 4.613425 5.779315 7.186473 6.876265 2.689854 3.443070 2.175094 4.720200 3.909255 1.088899 4.874060 3.400934 4.057868 2.149803 6.289521 4.933642 5.005700 2.436826 0.000000 7.436600 4.532743 3.968555 2.503829 2.120217 3.927861 3.420403 3.496747 5.321349 4.572696 2.159641 6.110011 1.107034 5.813662 2.617865 8.471064 5.968582 2.399101 4.721208 0.000000 2.775849 6.123983 8.178581 8.479611 4.600476 3.912359 3.406666 5.418845 3.442340 2.150156 6.169830 2.176777 5.818176 1.087228 7.625762 2.592678 4.346402 4.719730 2.469361 6.718024 0.000000 1.984435 6.852680 9.368082 10.448009 7.425578 5.590705 6.002817 6.792001 4.298516 5.311436 8.064939 3.255346 8.296101 3.931833 9.341394 1.099313 4.343155 7.892902 6.020133 9.365320 3.690981 0.000000 2.097601 6.774104 9.150145 9.910925 6.486182 5.070562 5.133106 6.442312 4.029623 4.207210 7.527987 2.739061 7.515770 2.872340 8.900184 1.093426 4.455832 6.801827 4.747178 8.521240 2.403793 1.805285 0.000000 2.097693 6.772599 9.148179 9.909055 6.484693 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8.704184 3.747428 0.997369 2.345618 5.624057 5.408576 6.106556 3.927299 6.379862 7.517602 3.261480 7.736232 4.350829 8.236661 1.940017 10.099413 6.222030 6.419260 8.182632 4.422614 9.325112 10.714634 10.402588 10.402219 0.000000 1.3769109 0.2753383 0.2297999 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5828 LenP2D= 19788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.47D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -778.943548439859 -778.388638779361 0.554909660497 -778.929863784821 -0.541225005460 -779.058683449022 -0.128819664201 -779.239269009919 -0.180585560896 -779.250073015576 -0.010804005658 -779.255536696374 -0.005463680798 -779.256141866952 -0.000605170578 -779.256176626583 -0.000034759631 -779.256182617319 -0.000005990736 -779.256309878280 -0.000127260961 -779.256308378789 0.000001499491 -779.256310404202 -0.000002025412 -779.256310375760 0.000000028442 -779.256310447561 -0.000000071802 -779.256310451964 -0.000000004402 -779.256310452135 -0.000000000171 -779.256310452154 -0.000000000020 -779.256310452149 0.000000000006 -779.256310452 19 7.765110488120e+02 -3.896678382522e+03 1.304113223185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11726634e+00 2.29257698e+00 1.79048714e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004446246 -0.007780274 0.000104596 -0.001011970 -0.085279150 0.000457972 -0.000116649 -0.030125119 0.000184544 0.050233018 0.047358401 -0.000948840 -0.003961863 -0.013965629 0.000145995 0.010933456 -0.001129789 -0.000142585 0.010625885 0.018742621 -0.000255093 -0.013279712 0.074099840 -0.000197671 -0.002790293 -0.000052656 0.000030384 0.004515866 0.004323079 -0.000083866 -0.000692349 -0.007034127 0.000042251 0.009793198 -0.013772152 -0.000059228 0.000640640 0.020589026 -0.000131081 -0.007968497 0.002920245 0.000094548 -0.024208075 -0.023388396 0.000461689 -0.001308727 -0.015238309 0.000076718 0.000669028 0.002397417 -0.000023924 0.000502631 0.002774649 -0.000028043 0.000358092 0.005281509 -0.000032490 -0.005588954 -0.005527455 0.000110698 -0.003823693 0.002001549 0.000044269 -0.007389037 0.004097584 0.000085815 -0.004884363 0.005970611 -0.005316985 -0.004725917 0.006016639 0.005394725 -0.002075467 0.006719885 -0.000014399 0.085279150 0.017187827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.271548663981 -779.271579416747 -0.000030752766 -779.271575290293 0.000004126453 -779.271579999087 -0.000004708794 -779.271580032886 -0.000000033799 -779.271580104640 -0.000000071754 -779.271580106893 -0.000000002253 -779.271580106976 -0.000000000083 -779.271580107009 -0.000000000034 -779.271580106982 0.000000000027 -779.271580107 10 7.757163516845e+02 -3.868999818427e+03 1.290664663976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 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 -18.805879 -18.796415 -18.749386 -18.727121 -14.085381 -10.029002 -9.982594 -9.980314 -9.978527 -9.976369 -9.962828 -9.938443 -9.934031 -9.932441 -9.929497 -9.916017 -1.004986 -0.982544 -0.931071 -0.922075 -0.917307 -0.798244 -0.745268 -0.712611 -0.705895 -0.656723 -0.617203 -0.601997 -0.577669 -0.554227 -0.526064 -0.509592 -0.492744 -0.454698 -0.434970 -0.426227 -0.422567 -0.416220 -0.411315 -0.408925 -0.393650 -0.386549 -0.381693 -0.368537 -0.349455 -0.347444 -0.330458 -0.327859 -0.320898 -0.294213 -0.292565 -0.260615 -0.246431 -0.228533 -0.223986 -0.196226 -0.185104 -0.090370 -0.081802 -0.036055 -0.017698 0.014632 0.032275 0.055651 0.058601 0.075768 0.078520 0.110738 0.122126 0.128720 0.132086 0.151590 0.155393 0.157237 0.162556 0.173688 0.180101 0.187301 0.207508 0.216663 0.219100 0.225461 0.236805 0.248999 0.257432 0.271027 0.272625 0.283566 0.290056 0.295751 0.303519 0.306897 0.317989 0.319517 0.337524 0.348192 0.349328 0.356100 0.359215 0.371803 0.373214 0.392840 0.396756 0.410353 0.416010 0.425279 0.442533 0.460310 0.465040 0.472676 0.479733 0.488936 0.513256 0.520082 0.545645 0.568543 0.591552 0.604737 0.607132 0.619927 0.636087 0.653868 0.669493 0.686597 0.700686 0.726975 0.743921 0.770977 0.771592 0.793239 0.795150 0.819894 0.830117 0.835816 0.849952 0.854856 0.866277 0.923701 0.931752 0.960039 0.963954 0.988285 1.004952 1.033020 1.036813 1.049507 1.057334 1.099383 1.117508 1.124619 1.137283 1.186160 1.202245 1.259500 1.270357 1.338856 1.420708 1.449456 1.604090 1.707300 1.749553 1.781701 22.237497 22.439000 22.500637 22.511598 22.545630 22.556091 22.622183 22.659809 22.705499 22.707219 22.768334 31.465521 41.482443 41.546157 41.558332 41.579182 29.116341 29.115584 29.117509 29.117179 22.044513 15.956946 15.956538 15.955407 15.954358 15.954424 15.958242 15.954536 15.954672 15.952511 15.953185 15.952855 2.495432 2.538423 2.092010 2.559293 2.690918 1.596830 1.724795 1.748727 1.654698 1.647337 1.667934 1.626285 1.694610 1.787144 1.496813 1.471881 1.644693 1.629423 1.483084 1.157009 1.709213 1.669465 1.169640 1.329805 2.197637 1.363007 1.497403 1.745795 1.698091 1.236083 1.510833 2.142718 2.292881 2.132113 1.521623 2.327092 1.323083 1.848918 2.461126 1.838674 2.420838 1.717767 1.804299 1.754299 2.048899 1.254450 1.908691 1.578078 2.024595 1.360715 1.271519 1.530842 2.110877 1.486575 1.663123 1.951803 1.531930 1.210431 2.227808 1.723372 1.904396 1.783434 1.230740 1.786352 1.094592 1.682419 1.235729 1.480289 1.643978 1.290572 1.766257 2.006279 2.118723 2.084742 1.952151 1.351655 1.340901 1.597209 2.156695 1.434228 1.394624 2.087304 2.388555 2.155450 1.498309 2.133574 1.440415 2.345016 2.054206 2.387002 1.490318 2.492132 2.620608 1.695258 2.343548 1.705893 1.520965 2.205334 3.280160 2.288350 3.141428 1.963880 2.939194 2.921822 2.250468 2.241558 2.678111 2.420041 2.462677 2.386699 2.733822 2.766781 2.531569 2.854714 2.669505 2.517772 2.603086 2.603000 2.772788 2.609962 2.840579 2.697329 2.810232 2.921290 2.829021 2.804855 2.904007 2.498785 2.642030 2.881456 2.709030 2.816169 2.911044 2.932671 2.884496 2.947393 2.999189 2.784999 2.856792 2.804828 3.518652 3.313491 4.903113 5.203780 5.168114 5.371628 57.412315 57.408968 57.390537 57.405729 57.403866 57.406371 57.405553 57.398772 57.398248 57.384705 57.383853 80.071259 105.853101 105.841523 105.841442 105.843669 7.757163516845D+02 PT997.500S 2018-02-13T12:53:10.000+01:00 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 O O O O N C C C C C C C C C C C H H H H H H H H H -0.246270 -0.167367 -0.392684 -0.261801 -0.401285 0.195840 0.322917 0.088116 -0.516930 -0.383586 0.082272 0.332944 -0.333367 -0.356005 0.111017 -0.540245 0.304378 0.319618 0.231581 0.284203 0.252873 0.250478 0.223215 0.223229 0.376856 0.00000 -10.02900 -9.98259 -9.98031 -9.97853 -9.97637 -9.96283 -9.93844 -9.93403 -9.93244 -9.92950 -9.91602 -1.00499 -0.98254 -0.93107 -0.92208 -0.91731 -0.79824 -0.74527 -0.71261 -0.70590 -0.65672 -0.61720 -0.60200 -0.57767 -0.55423 -0.52606 -0.50959 -0.49274 -0.45470 -0.43497 -0.42623 -0.42257 -0.41622 -0.41131 -0.40893 -0.39365 -0.38655 -0.38169 -0.36854 -0.34945 -0.34744 -0.33046 -0.32786 -0.32090 -0.29421 -0.29257 -0.26061 -0.24643 -0.22853 -0.22399 -0.19623 -0.18510 -0.09037 -0.08180 -0.03605 -0.01770 0.01463 0.03228 0.05565 0.05860 0.07577 0.07852 0.11074 0.12213 0.12872 0.13209 0.15159 0.15539 0.15724 0.16256 0.17369 0.18010 0.18730 0.20751 0.21666 0.21910 0.22546 0.23681 0.24900 0.25743 0.27103 0.27263 0.28357 0.29006 0.29575 0.30352 0.30690 0.31799 0.31952 0.33752 0.34819 0.34933 0.35610 0.35922 0.37180 0.37321 0.39284 0.39676 0.41035 0.41601 0.42528 0.44253 0.46031 0.46504 0.47268 0.47973 0.48894 0.51326 0.52008 0.54565 0.56854 0.59155 0.60474 0.60713 0.61993 0.63609 0.65387 0.66949 0.68660 0.70069 0.72697 0.74392 0.77098 0.77159 0.79324 0.79515 0.81989 0.83012 0.83582 0.84995 0.85486 0.86628 0.92370 0.93175 0.96004 0.96395 0.98828 1.00495 1.03302 1.03681 1.04951 1.05733 1.09938 1.11751 1.12462 1.13728 1.18616 1.20224 1.25950 1.27036 1.33886 1.42071 1.44946 1.60409 1.70730 1.74955 1.78170 22.23750 22.43900 22.50064 22.51160 22.54563 22.55609 22.62218 22.65981 22.70550 22.70722 22.76833 31.46552 41.48244 41.54616 41.55833 41.57918 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 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0.47457 0.14842 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 O O O O N C C C C C C C C C C C H H H H H H H H H -0.253304 -0.217656 -0.382427 -0.290003 -0.383286 0.192332 0.324764 0.082750 -0.506352 -0.379324 0.119405 0.329669 -0.340761 -0.342662 0.108874 -0.536859 0.306846 0.323278 0.227849 0.295691 0.249269 0.252484 0.221190 0.221223 0.377008 0.00000 -2.10103782e+00 2.51836524e+00 1.46518335e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3403 6.4010 0.0372 8.3363 -76.9035 -85.7776 -94.2172 -5.5083 0.0094 -0.2383 8.7293 -0.1449 -8.5844 -5.5083 0.0094 -0.2383 -135.4771 61.0567 11.1886 12.6447 -41.1563 5.6024 11.3961 -5.7320 2.9494 0.6504 -3892.0446 -861.8748 -102.8979 -291.9752 28.3096 32.5466 -1.3301 29.6568 3.2576 -856.1561 -789.1826 -191.1011 5.8893 8.5512 2.1965 0 -779.2715801 3.997E-9 1.299E-4 6.4900201,-0.1077035,-6.3823167,-4.0953214,0.0069758,-0.1771633 C01 [X(C11H9N1O4)] -2.1010378 2.5183652 0.0146518 @ 0.000045946 0.000021142 0.000004058 0.000006682 0.000167422 -0.000098312 -0.000037257 -0.000025070 -0.000207943 0.000041636 0.000107444 -0.000276084 0.000080887 0.000069944 0.000012387 -0.000125821 0.000138423 -0.000051048 -0.000069469 -0.000068417 -0.000006897 -0.000044517 -0.000452026 0.000208718 0.000124931 -0.000029172 -0.000010202 0.000105573 0.000120407 0.000003242 -0.000058105 0.000257785 -0.000248291 -0.000130157 -0.000093031 -0.000000581 -0.000000948 -0.000055497 -0.000049467 -0.000020901 -0.000008574 0.000000569 0.000225637 -0.000128552 0.000704404 0.000022383 -0.000006477 -0.000003801 -0.000048262 -0.000014801 0.000003136 -0.000022850 -0.000015529 0.000008956 0.000008785 0.000027660 -0.000000130 -0.000042847 0.000012262 0.000010473 -0.000015838 -0.000009063 -0.000000534 0.000004871 -0.000007659 -0.000001563 -0.000012453 0.000008162 -0.000046285 -0.000012716 0.000006876 0.000045333 -0.000025192 -0.000023661 -0.000000140 210.1219999999999 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s6;s7;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000255289 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s6;s7;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9450.inp" -scrdir="/scratch/" chk=000255289-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 000255289 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000706 0.000130 0.006357 0.001306 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.190943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.3472101697 178 420 178 57 57 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 25 25 25 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 0 210.1219999999999 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s6;s7;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.027749 0.000000 7.709571 2.781899 0.000000 8.602160 4.358144 2.311722 0.000000 5.626054 4.164805 4.844615 4.128876 0.000000 3.690535 2.409744 4.429364 4.936710 2.436124 0.000000 4.217367 3.707983 5.197834 5.070905 1.409851 1.427354 0.000000 4.893590 1.271133 2.938291 3.797377 2.894635 1.507484 2.566733 0.000000 2.379423 2.835418 5.382496 6.235320 3.720536 1.410554 2.442914 2.517574 0.000000 3.756716 4.878222 6.599377 6.436826 2.459580 2.468793 1.414935 3.861408 2.827338 0.000000 6.172652 2.449805 2.423252 2.430562 2.429923 2.510169 2.875678 1.480434 3.811522 4.290337 0.000000 1.399830 4.245525 6.740493 7.385679 4.229738 2.452247 2.820121 3.822622 1.410280 2.447081 4.962071 0.000000 6.417023 3.684577 3.657614 2.766138 1.365703 2.810825 2.426670 2.496087 4.221060 3.716845 1.396885 5.071236 0.000000 2.496246 5.097549 7.266753 7.473977 3.739466 2.846123 2.443924 4.353417 2.456329 1.405804 5.157404 1.424764 4.870542 0.000000 7.519319 3.095819 1.390232 1.265628 3.711251 3.931552 4.347330 2.639524 5.139959 5.759133 1.483297 6.374408 2.413083 6.637589 0.000000 1.465709 6.464429 9.102315 9.840985 6.511630 4.906107 5.124168 6.229504 3.723166 4.294135 7.416275 2.455351 7.478573 2.889044 8.817423 0.000000 2.596759 2.483636 5.242502 6.482448 4.591774 2.158592 3.429424 2.691910 1.094091 3.921375 4.149715 2.182458 4.854063 3.453293 5.288232 4.059043 0.000000 6.209143 5.186078 5.709686 4.672825 1.021280 3.357537 2.100147 3.915787 4.536837 2.648590 3.341596 4.815170 2.068744 4.045815 4.480434 6.921018 5.482656 0.000000 4.657801 5.849415 7.315386 6.835951 2.707699 3.463020 2.183664 4.747795 3.924222 1.096884 4.921166 3.441467 4.070385 2.169372 6.331836 4.951613 5.018254 2.461033 0.000000 7.487955 4.591167 3.941686 2.369659 2.109768 3.904639 3.398852 3.486739 5.314479 4.569091 2.153692 6.127435 1.094429 5.818590 2.559949 8.507970 5.938557 2.377423 4.724903 0.000000 2.785330 6.170156 8.357756 8.497149 4.618094 3.939528 3.429833 5.446860 3.452949 2.161782 6.218828 2.199002 5.835299 1.093449 7.701684 2.583235 4.367375 4.749402 2.482812 6.725550 0.000000 2.046710 7.000598 9.723873 10.645667 7.503663 5.722344 6.100878 6.937375 4.425781 5.359539 8.215371 3.327027 8.398224 3.960239 9.565730 1.099395 4.522881 7.965525 6.047490 9.450882 3.677057 0.000000 2.134880 6.858550 9.409919 10.005383 6.514541 5.140876 5.179721 6.517338 4.095127 4.220649 7.611964 2.783245 7.556763 2.878096 9.037318 1.107434 4.555687 6.830946 4.745716 8.546862 2.380900 1.803575 0.000000 2.134930 6.858701 9.409850 10.005837 6.515841 5.141708 5.180910 6.518131 4.095610 4.221975 7.612902 2.783814 7.557918 2.879240 9.038198 1.107428 4.555878 6.832357 4.747176 8.548086 2.382077 1.803526 1.811805 0.000000 8.704183 3.747427 0.997369 2.345619 5.624057 5.408576 6.106555 3.927298 6.379862 7.517602 3.261480 7.736232 4.350829 8.236660 1.940017 10.099413 6.222030 6.419260 8.182632 4.422615 9.325111 10.714633 10.402587 10.402219 0.000000 C11H9NO4 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 0 210.1219999999999 AuxInfo=1/0/N:16,14,10,9,13,12,6,11,7,8,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:25OO1OO1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s2s6;s6;s7;s8;s1s9;s5s11;s10s12;s3s4s11;s1;s9;s5;s10;s13;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3769108 0.2753383 0.2297999 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= 6555 NPrTT= 34293 LenC2= 5828 LenP2D= 19788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.47D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -778.959161137318 -778.300712610382 0.658448526935 -778.899256108942 -0.598543498560 -779.021491818222 -0.122235709279 -779.254131180362 -0.232639362140 -779.264753473867 -0.010622293505 -779.270733639459 -0.005980165592 -779.271352863421 -0.000619223962 -779.271393636824 -0.000040773402 -779.271402374865 -0.000008738042 -779.271403258864 -0.000000883999 -779.271579991479 -0.000176732614 -779.271579967140 0.000000024339 -779.271580166359 -0.000000199219 -779.271580289684 -0.000000123325 -779.271580311611 -0.000000021927 -779.271580314324 -0.000000002713 -779.271580314544 -0.000000000219 -779.271580314596 -0.000000000053 -779.271580314591 0.000000000005 -779.271580315 20 7.757163518331e+02 -3.868999781628e+03 1.290664639310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781517. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 6.37D+02 1.50D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 2.26D+02 2.66D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 1.29D+00 1.33D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 9.42D-04 5.88D-03. 65 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 1.14D-07 3.89D-05. 17 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 1.37D-11 4.47D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 3.29D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.788 -2.569 151.485 -0.006 0.004 59.530 437.195 -5.547 402.670 -0.005 0.026 88.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1125.800S 2018-02-13T12:57:59.000+01:00 -18.80588 -18.79642 -18.74939 -18.72712 -14.08538 -10.02900 -9.98259 -9.98031 -9.97853 -9.97637 -9.96283 -9.93844 -9.93403 -9.93244 -9.92950 -9.91602 -1.00499 -0.98254 -0.93107 -0.92208 -0.91731 -0.79824 -0.74527 -0.71261 -0.70590 -0.65672 -0.61720 -0.60200 -0.57767 -0.55423 -0.52606 -0.50959 -0.49274 -0.45470 -0.43497 -0.42623 -0.42257 -0.41622 -0.41131 -0.40893 -0.39365 -0.38655 -0.38169 -0.36854 -0.34945 -0.34744 -0.33046 -0.32786 -0.32090 -0.29421 -0.29257 -0.26061 -0.24643 -0.22853 -0.22399 -0.19623 -0.18510 -0.09037 -0.08180 -0.03606 -0.01770 0.01463 0.03228 0.05565 0.05860 0.07577 0.07852 0.11074 0.12213 0.12872 0.13209 0.15159 0.15539 0.15724 0.16256 0.17369 0.18010 0.18730 0.20751 0.21666 0.21910 0.22546 0.23680 0.24900 0.25743 0.27102 0.27263 0.28357 0.29006 0.29575 0.30352 0.30690 0.31799 0.31952 0.33752 0.34819 0.34933 0.35610 0.35922 0.37180 0.37321 0.39284 0.39675 0.41035 0.41601 0.42528 0.44253 0.46031 0.46504 0.47268 0.47973 0.48894 0.51325 0.52008 0.54565 0.56854 0.59155 0.60474 0.60713 0.61993 0.63609 0.65387 0.66949 0.68660 0.70069 0.72698 0.74392 0.77098 0.77159 0.79324 0.79515 0.81989 0.83012 0.83582 0.84995 0.85485 0.86628 0.92370 0.93175 0.96004 0.96395 0.98828 1.00495 1.03302 1.03681 1.04950 1.05733 1.09938 1.11750 1.12461 1.13728 1.18616 1.20224 1.25950 1.27036 1.33886 1.42071 1.44946 1.60409 1.70730 1.74955 1.78170 22.23750 22.43900 22.50064 22.51160 22.54563 22.55609 22.62218 22.65981 22.70550 22.70722 22.76833 31.46552 41.48244 41.54616 41.55833 41.57918 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 O O O O N C C C C C C C C C C C H H H H H H H H H -0.253302 -0.217654 -0.382428 -0.290004 -0.383283 0.192331 0.324766 0.082743 -0.506345 -0.379322 0.119403 0.329645 -0.340765 -0.342647 0.108879 -0.536851 0.306844 0.323277 0.227849 0.295692 0.249270 0.252483 0.221190 0.221220 0.377008 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 O O O O N C C C C C C C C C C C -0.253302 -0.217654 -0.005420 -0.290004 -0.060006 0.192331 0.324766 0.082743 -0.199501 -0.151472 0.119403 0.329645 -0.045073 -0.093378 0.108879 0.158042 0.00000 -2.11576125e+00 2.50603881e+00 1.04316993e-04 2.45788202e+02 -2.56856825e+00 1.51484839e+02 -5.61252715e-03 4.01513555e-03 5.95298373e+01 -6.0281 -1.9637 -0.0004 0.0002 0.0009 5.0405 32.6106 44.7375 85.2908 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6022 44.7215 85.2883 116.3683 135.6723 180.7138 214.5945 233.6035 263.2992 272.8571 316.1337 335.5733 372.7241 395.8718 426.9583 496.9880 514.9953 527.1483 551.3548 562.5079 608.2487 618.5658 639.2295 676.7876 692.7810 704.4551 731.5061 754.2486 801.7547 811.4969 881.1722 923.4418 924.5884 945.3952 960.0184 1002.2460 1041.2857 1085.5319 1111.6944 1143.0188 1171.7997 1177.9926 1200.0508 1241.0237 1261.1883 1291.0143 1335.1525 1371.4583 1390.3493 1426.7366 1437.4598 1470.5092 1471.5546 1484.9840 1507.1918 1558.0667 1575.9858 1592.7122 1621.5725 1637.4827 2960.8227 3049.5166 3123.7083 3130.5064 3163.0050 3169.6175 3170.4324 3491.8074 3553.7357 9.4842 7.4760 3.7550 4.2792 5.9638 5.1656 4.8481 1.3632 3.0604 6.2468 6.8861 4.1583 10.1588 7.0772 3.2725 5.7360 4.3057 5.3259 5.7071 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