Gaussian 09 GINC-KIMIK2020 CBGUSER 000280825 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.11399999999992 0 1 AuxInfo=1/0/N:16,10,11,12,13,14,8,9,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,15.1/rA:25OO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;s1;;;s5;s8;s8;s9s10;s9s11;s6s8;s1s4s7;s7;s10;s11;s12;s13;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-724.inp" -scrdir="/scratch/" chk=000280825.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 000280825 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 14 14 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 14.0030740 14.0030740 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 2 2 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 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 16 16 16 6 15 5 5 15 9 14 15 16 22 10 11 14 12 13 12 17 13 18 19 20 21 23 24 25 1.395 1.4436 1.2206 1.2198 1.1998 1.4804 1.3002 1.3868 1.4789 1.0173 1.4076 1.4052 1.4807 1.404 1.4027 1.393 1.0906 1.3946 1.0956 1.096 1.0965 1.1028 1.1083 1.1044 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 1 15 15 16 10 10 11 5 5 12 8 8 12 8 8 13 9 9 10 9 9 11 6 6 8 1 1 4 7 7 7 23 23 24 1 5 5 5 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 15 3 9 9 14 16 22 22 11 14 14 12 13 13 12 17 17 13 18 18 10 19 19 11 20 20 8 21 21 4 7 7 23 24 25 24 25 25 110.4655 124.8583 117.5047 117.637 111.4232 119.0453 120.2011 117.0555 120.2174 118.4438 121.3359 119.2721 119.4535 121.2743 120.0263 120.363 119.6098 120.0655 119.9397 119.9935 119.2223 119.7769 121.0008 119.1939 119.9289 120.8772 118.6301 125.221 116.1474 124.9824 105.0119 130.0054 110.6854 109.1044 112.1988 107.6331 108.0128 109.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 2 2 3 3 1 1 16 16 22 22 15 15 15 22 22 22 11 11 14 14 10 10 14 14 10 10 11 11 5 5 13 13 5 5 12 12 8 8 17 17 8 8 18 18 1 1 1 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 6 15 15 9 9 9 9 14 14 15 15 15 15 16 16 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 4 7 12 13 12 13 8 21 1 4 1 4 23 24 25 23 24 25 12 17 12 17 13 18 13 18 6 21 6 21 10 19 10 19 11 20 11 20 9 19 9 19 9 20 9 20 -170.1336 27.1398 -153.054 -0.2466 179.7127 179.7048 -0.3359 -178.4082 1.1308 -162.0744 17.7184 -4.3712 175.4215 -25.4326 -143.691 95.3029 176.172 57.9137 -63.0924 0.0556 179.6941 179.4506 -0.9109 0.0133 -179.562 -179.364 1.0607 154.1189 -25.4615 -26.4931 153.9264 -179.817 0.166 0.2245 -179.7925 179.8852 -0.1583 -0.1564 179.8002 -0.1717 179.8455 -179.8129 0.2043 0.0361 -179.92 179.6112 -0.3449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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= 5381 LenP2D= 17938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.12D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00285 0.00621 0.00662 0.01090 0.01464 0.01619 0.01732 0.01739 0.02018 0.02059 0.02071 0.02093 0.02101 0.02118 0.02125 0.02529 0.05074 0.06632 0.07152 0.07591 0.09943 0.15502 0.15789 0.15977 0.16000 0.16001 0.16002 0.16019 0.16087 0.16173 0.21912 0.22003 0.22183 0.22865 0.23882 0.24717 0.24948 0.25000 0.25002 0.25120 0.25755 0.27642 0.32805 0.33085 0.33160 0.33358 0.33895 0.34092 0.34160 0.34171 0.34332 0.34730 0.34842 0.37444 0.39681 0.41645 0.41793 0.44624 0.44823 0.45307 0.45589 0.46232 0.48037 0.49505 0.68776 0.82516 0.95315 1.04088 RFO step: Lambda=-1.63015576D-07. 1 2 3 0.00140717 0.00000182 0.00000000 0.00000137 0.00000041 0.00000041 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 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 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 2.74978 2.76632 2.44261 2.44128 2.34610 2.80093 2.48854 2.59437 2.77168 1.92826 2.68931 2.69582 2.77805 2.66757 2.67528 2.65801 2.07116 2.65125 2.06745 2.06523 2.06547 2.08136 2.08111 2.08861 2.08853 1.94972 2.16503 2.05919 2.05897 1.90270 2.12562 2.05703 2.10053 2.08418 2.07463 2.12437 2.07479 2.07798 2.13042 2.10760 2.08842 2.08716 2.10064 2.07530 2.10725 2.06836 2.08538 2.12945 2.07517 2.08200 2.12601 2.08302 2.12967 2.07049 2.19250 1.84438 2.24631 1.88676 1.94012 1.93981 1.89669 1.89673 1.90274 3.14093 -0.00238 3.13948 -0.00097 3.14071 3.14048 -0.00103 -3.14150 0.00092 3.14046 -0.00085 -0.00094 3.14093 0.00387 -2.07641 2.08401 -3.13792 1.06499 -1.05777 0.00038 -3.14135 -3.14119 0.00026 -0.00027 3.14153 3.14130 -0.00008 3.14032 -0.00207 -0.00126 3.13954 -3.14157 0.00007 -0.00006 3.14158 -3.14151 0.00016 0.00016 -3.14135 -0.00022 3.14133 3.14152 -0.00013 0.00001 3.14152 3.14138 -0.00030 -0.00016 -0.00010 -0.00010 -0.00010 0.00003 0.00009 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00004 -0.00002 -0.00002 0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00014 -0.00018 -0.00018 -0.00015 0.00013 -0.00011 0.00009 0.00003 -0.00001 0.00004 -0.00004 0.00012 0.00000 -0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00010 0.00003 -0.00001 -0.00002 0.00019 -0.00009 0.00011 -0.00003 -0.00006 0.00008 -0.00002 0.00006 0.00006 -0.00011 0.00000 0.00007 -0.00007 0.00003 0.00010 -0.00013 0.00009 0.00003 -0.00012 0.00005 0.00002 -0.00007 -0.00011 0.00018 -0.00007 0.00023 -0.00006 -0.00017 0.00006 -0.00017 0.00009 0.00002 -0.00001 0.00001 0.00055 0.00181 0.00146 0.00003 0.00002 0.00045 0.00044 0.00042 -0.00055 0.00107 0.00070 0.00084 0.00047 -0.00322 -0.00318 -0.00313 -0.00298 -0.00294 -0.00289 -0.00017 -0.00018 -0.00014 -0.00014 0.00012 0.00007 0.00009 0.00004 -0.00021 0.00072 -0.00018 0.00075 0.00004 0.00007 0.00005 0.00008 -0.00009 -0.00007 -0.00010 -0.00008 0.00008 0.00006 0.00009 0.00007 0.00001 -0.00001 0.00006 0.00005 -0.00029 -0.00019 -0.00002 -0.00002 0.00012 0.00019 -0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00008 -0.00005 -0.00007 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00014 0.00019 -0.00009 -0.00010 0.00006 0.00000 -0.00012 0.00012 0.00004 -0.00005 0.00001 -0.00009 -0.00008 0.00018 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00011 0.00011 0.00001 -0.00009 0.00013 -0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00009 -0.00005 -0.00006 0.00008 -0.00003 -0.00002 0.00003 -0.00001 0.00027 0.00069 0.00070 0.00038 0.00034 0.00015 0.00011 -0.00046 -0.00067 -0.00012 -0.00011 0.00017 0.00017 0.00121 0.00122 0.00120 0.00092 0.00093 0.00091 -0.00009 -0.00006 0.00001 0.00004 0.00013 0.00000 0.00002 -0.00010 0.00061 0.00081 0.00071 0.00092 -0.00004 -0.00009 0.00000 -0.00005 0.00007 0.00000 0.00004 -0.00003 0.00003 0.00008 -0.00001 0.00005 -0.00010 -0.00003 0.00003 0.00010 -0.00044 -0.00034 -0.00020 -0.00020 -0.00003 0.00031 -0.00011 0.00010 -0.00001 0.00000 0.00004 -0.00005 0.00004 -0.00005 -0.00010 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00003 0.00001 -0.00002 -0.00002 0.00003 0.00024 0.00022 -0.00011 -0.00011 0.00025 -0.00009 0.00000 0.00009 -0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00006 0.00000 0.00009 -0.00009 0.00002 0.00012 -0.00014 -0.00002 0.00013 -0.00011 -0.00004 0.00015 -0.00011 -0.00008 0.00016 -0.00008 0.00019 0.00002 -0.00022 0.00001 -0.00009 0.00006 -0.00001 0.00002 0.00000 0.00083 0.00251 0.00216 0.00040 0.00036 0.00060 0.00055 -0.00005 -0.00122 0.00095 0.00059 0.00101 0.00064 -0.00201 -0.00195 -0.00193 -0.00206 -0.00200 -0.00199 -0.00026 -0.00023 -0.00013 -0.00010 0.00025 0.00007 0.00011 -0.00007 0.00040 0.00153 0.00053 0.00167 0.00001 -0.00002 0.00005 0.00002 -0.00001 -0.00007 -0.00006 -0.00011 0.00011 0.00014 0.00008 0.00011 -0.00009 -0.00004 0.00009 0.00015 2.74934 2.76599 2.44241 2.44109 2.34607 2.80124 2.48842 2.59446 2.77166 1.92825 2.68934 2.69578 2.77810 2.66752 2.67518 2.65800 2.07117 2.65129 2.06745 2.06526 2.06549 2.08137 2.08108 2.08859 2.08856 1.94996 2.16525 2.05908 2.05885 1.90295 2.12553 2.05703 2.10062 2.08416 2.07466 2.12437 2.07475 2.07796 2.13048 2.10760 2.08851 2.08707 2.10066 2.07542 2.10711 2.06834 2.08552 2.12933 2.07513 2.08215 2.12590 2.08295 2.12983 2.07040 2.19269 1.84440 2.24609 1.88676 1.94003 1.93987 1.89668 1.89676 1.90274 -3.14143 0.00013 -3.14154 -0.00056 3.14107 3.14108 -0.00048 -3.14154 -0.00030 3.14142 -0.00026 0.00006 3.14157 0.00186 -2.07836 2.08208 -3.13998 1.06299 -1.05976 0.00012 -3.14158 -3.14132 0.00016 -0.00002 -3.14159 3.14141 -0.00015 3.14071 -0.00054 -0.00072 3.14121 -3.14156 0.00005 -0.00001 -3.14158 -3.14153 0.00009 0.00010 -3.14146 -0.00011 3.14146 -3.14158 -0.00001 -0.00009 3.14148 3.14147 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000029 0.008499 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.046678e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 16 16 16 6 15 5 5 15 9 14 15 16 22 10 11 14 12 13 12 17 13 18 19 20 21 23 24 25 1.4551 1.4639 1.2926 1.2919 1.2415 1.4822 1.3169 1.3729 1.4667 1.0204 1.4231 1.4266 1.4701 1.4116 1.4157 1.4066 1.096 1.403 1.094 1.0929 1.093 1.1014 1.1013 1.1052 1.1052 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 2 2 3 1 15 15 16 10 10 11 5 5 12 8 8 12 8 8 13 9 9 10 9 9 11 6 6 8 1 1 4 7 7 7 23 23 24 1 5 5 5 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 15 3 9 9 14 16 22 22 11 14 14 12 13 13 12 17 17 13 18 18 10 19 19 11 20 20 8 21 21 4 7 7 23 24 25 24 25 25 111.7105 124.047 117.9829 117.9701 109.0169 121.7893 117.8592 120.3515 119.4148 118.8675 121.7177 118.8766 119.0596 122.0638 120.7568 119.6577 119.5855 120.3579 118.9057 120.7364 118.5082 119.4836 122.0082 118.8985 119.2898 121.8117 119.3485 122.0213 118.6302 125.6207 105.6751 128.7041 108.1032 111.1606 111.143 108.6722 108.6747 109.0189 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 2 2 3 3 1 1 16 16 22 22 15 15 15 22 22 22 11 11 14 14 10 10 14 14 10 10 11 11 5 5 13 13 5 5 12 12 8 8 17 17 8 8 18 1 1 1 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 6 15 15 9 9 9 9 14 14 15 15 15 15 16 16 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 14 4 7 12 13 12 13 8 21 1 4 1 4 23 24 25 23 24 25 12 17 12 17 13 18 13 18 6 21 6 21 10 19 10 19 11 20 11 20 9 19 9 19 9 20 9 -180.0381 -0.1364 -180.1209 -0.0554 179.9494 179.9363 -0.059 -179.9945 0.0525 179.9353 -0.0486 -0.0541 179.962 0.2215 -118.9695 119.4052 -179.7894 61.0196 -60.6057 0.0219 -179.9861 -179.9769 0.015 -0.0157 -180.0035 179.9831 -0.0047 179.9268 -0.1186 -0.072 179.8826 -179.9985 0.0043 -0.0034 -180.0006 -179.9955 0.0092 0.0094 -179.9859 -0.0124 179.9847 -180.0044 -0.0072 0.0004 179.9956 179.9879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.11399999999992 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AuxInfo=1/0/N:16,10,11,12,13,14,8,9,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,15.1/rA:25OO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;s1;;;s5;s8;s8;s9s10;s9s11;s6s8;s1s4s7;s7;s10;s11;s12;s13;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.684323 0.000000 8.472697 2.282429 0.000000 2.408576 9.831617 9.064427 0.000000 7.899549 1.292574 1.291872 8.818484 0.000000 1.455122 7.387688 7.041621 2.746687 6.527513 0.000000 2.261352 10.929076 10.590939 2.357476 10.101564 3.574953 0.000000 3.656237 5.028207 5.027277 5.056639 4.290317 2.406859 5.903460 0.000000 6.426572 2.380225 2.379481 7.454690 1.482186 5.072273 8.641035 2.808131 0.000000 4.741101 4.177783 4.800959 6.407312 3.775389 3.685963 6.997624 1.423119 2.422062 0.000000 4.309430 4.806971 4.179720 5.042945 3.779745 2.866258 6.412651 1.426567 2.427397 2.460593 0.000000 6.046391 2.771992 3.649960 7.497534 2.492059 4.864818 8.307461 2.459877 1.411615 1.406559 2.843257 0.000000 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5.029672 0.000000 6.412501 3.975435 2.429857 6.707259 2.692201 4.957459 8.399015 3.457642 2.170912 3.927215 2.186244 3.451009 1.092998 4.712078 7.074376 9.504716 5.023219 2.538315 4.334444 0.000000 2.415785 6.869362 7.199304 4.630240 6.344132 2.117873 4.539110 2.219435 4.886986 2.699402 3.507705 4.103646 4.672825 1.101407 3.871117 6.001213 2.436750 3.835188 4.810107 5.649998 0.000000 2.301821 10.896464 10.772350 3.224365 10.169059 3.750853 1.020389 5.891013 8.689757 6.826926 6.611131 8.193469 8.008863 4.436462 2.057972 2.169082 6.636887 6.223100 8.993196 8.700856 4.208454 0.000000 3.948878 12.223895 11.539487 2.479790 11.255006 4.907374 2.089940 7.311670 9.860057 8.568555 7.475585 9.771237 8.818681 6.093225 2.534989 1.101275 8.714025 6.688140 10.740445 9.187007 6.360800 3.019573 0.000000 4.284826 12.862530 12.426327 3.686144 12.001949 5.523444 2.131470 7.865820 10.559177 8.973412 8.283676 10.271140 9.666638 6.509839 3.208071 1.105245 8.928460 7.644830 11.155354 10.168884 6.512981 2.574646 1.792690 0.000000 4.286428 12.864922 12.428100 3.689933 12.004024 5.525192 2.131220 7.867560 10.561158 8.975375 8.285227 10.273232 9.668340 6.511476 3.210333 1.105204 8.930460 7.646102 11.157593 10.170435 6.514195 2.572135 1.792686 1.799774 0.000000 2.3028868 0.1501593 0.1410960 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= 168 168 168 168 168 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 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 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= 5333 LenP2D= 17770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.02D-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= 167 167 167 167 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -811.981340149967 -811.807004817896 0.174335332071 -812.245141767902 -0.438136950007 -812.250493710236 -0.005351942334 -812.355377637150 -0.104883926914 -812.372708322073 -0.017330684923 -812.375269137880 -0.002560815807 -812.376596458795 -0.001327320915 -812.376694423351 -0.000097964556 -812.376709367974 -0.000014944624 -812.376643274330 0.000066093645 -812.376642860528 0.000000413802 -812.376643483075 -0.000000622548 -812.376643490080 -0.000000007004 -812.376643560230 -0.000000070150 -812.376643572092 -0.000000011862 -812.376643572784 -0.000000000692 -812.376643572815 -0.000000000032 -812.376643572821 -0.000000000006 -812.376643573 19 8.097381214914e+02 -3.871251864324e+03 1.263902348546e+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= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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. 2.65718429e+00 1.73732545e+00 -1.62733702e-01 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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018660070 0.016867067 -0.003730943 -0.061260564 0.073609197 0.013178512 -0.021318260 -0.094502981 -0.004020614 -0.006161816 -0.061274927 -0.011018491 0.067861241 0.017597740 -0.007665701 -0.021520045 -0.016171123 0.002032728 0.009719437 -0.017275132 -0.011729644 0.018728250 0.006900527 -0.002423885 0.008205110 0.003516663 -0.000563227 0.000183531 0.004901597 -0.001983469 0.004625441 -0.012088056 0.000759878 -0.013617554 0.007806130 0.002455271 -0.005004414 -0.012932205 0.000123149 -0.019466342 0.007484832 -0.000991422 0.021419357 0.063934152 0.017733625 0.000361631 -0.002220251 0.008276532 0.001559126 0.003002509 -0.000194373 0.000364232 0.002153749 -0.000219970 0.000233510 -0.002152523 -0.000114076 -0.000672930 0.002344797 -0.000055450 0.005381876 -0.000417863 0.002173647 -0.006299211 0.002329906 0.001125615 -0.003582815 0.005326315 0.000049681 0.000966637 -0.000099425 -0.000942426 0.000634501 0.001359306 -0.002254944 0.094502981 0.021967456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -812.399145041077 -812.399897733501 -0.000752692424 -812.399898773637 -0.000001040136 -812.399898364895 0.000000408742 -812.399899182238 -0.000000817343 -812.399878914065 0.000020268173 -812.399878816605 0.000000097460 -812.399878838636 -0.000000022032 -812.399879047538 -0.000000208901 -812.399879092897 -0.000000045359 -812.399879095745 -0.000000002848 -812.399879095797 -0.000000000052 -812.399879095844 -0.000000000048 -812.399879095865 -0.000000000020 -812.399879096 14 8.088417931665e+02 -3.841529230594e+03 1.249692386531e+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= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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. (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 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 -18.842928 -18.802878 -18.802624 -18.762329 -14.213519 -14.082477 -14.051833 -10.058874 -9.983991 -9.969584 -9.961146 -9.947694 -9.947164 -9.946979 -9.945048 -9.939684 -1.111574 -1.036382 -0.966360 -0.956290 -0.878391 -0.838192 -0.816863 -0.751543 -0.716176 -0.679070 -0.656174 -0.591897 -0.582836 -0.557270 -0.538065 -0.516208 -0.500283 -0.471205 -0.463784 -0.456599 -0.436674 -0.434258 -0.433707 -0.424466 -0.417036 -0.410622 -0.400048 -0.381658 -0.372897 -0.365423 -0.364137 -0.343279 -0.338013 -0.289585 -0.272807 -0.263254 -0.261504 -0.258296 -0.245518 -0.243471 -0.240818 -0.232270 -0.146577 -0.098033 -0.072423 -0.022408 -0.015508 -0.006734 0.048754 0.053588 0.069266 0.077042 0.092685 0.095386 0.101130 0.126993 0.132142 0.134505 0.141766 0.147086 0.153803 0.158770 0.176043 0.180225 0.201705 0.211202 0.214837 0.217273 0.236925 0.241090 0.256015 0.271400 0.279548 0.288118 0.296115 0.303258 0.315604 0.318770 0.319503 0.328428 0.334308 0.345355 0.352332 0.363467 0.364442 0.377684 0.386318 0.402989 0.403011 0.405752 0.430694 0.450344 0.466827 0.475539 0.489666 0.490628 0.502474 0.521811 0.526997 0.543044 0.555379 0.565173 0.586015 0.591555 0.597462 0.602496 0.634145 0.658118 0.663845 0.672573 0.679110 0.683534 0.706993 0.731515 0.784150 0.793801 0.801718 0.819653 0.843160 0.853234 0.867916 0.879501 0.885326 0.904974 0.934506 0.952831 0.991743 1.003437 1.020866 1.043705 1.050728 1.068258 1.086398 1.143651 1.180406 1.216754 1.254507 1.321715 1.346326 1.367503 1.416696 1.442091 1.539649 1.622721 1.679077 1.738206 22.233483 22.327441 22.484594 22.522443 22.538224 22.554599 22.616573 22.691828 22.739433 31.339157 31.436266 31.447524 41.445485 41.469530 41.510496 41.550385 29.116222 29.116809 29.116911 29.117441 22.046850 22.047184 22.046489 15.959853 15.954819 15.952546 15.954961 15.954263 15.958330 15.954627 15.954185 15.954300 2.495446 2.429761 2.642622 2.818227 2.096993 1.857765 1.885424 1.875535 1.637955 1.748506 1.866045 1.495152 1.993476 1.729892 1.473334 1.596176 2.138883 1.702914 1.698721 2.025559 2.155340 1.330417 1.766779 1.440678 1.909128 1.234671 1.285008 1.850220 1.134937 1.576062 1.743556 1.472369 1.417422 1.676513 2.119452 1.502569 2.192179 2.302894 2.464115 1.949466 2.588277 1.894667 2.330674 2.023276 1.431585 1.945499 2.314514 3.022015 1.531106 2.550736 2.299598 1.787568 1.431761 1.894198 1.568919 1.270954 1.114183 1.408699 1.661348 1.669862 1.928559 0.951352 2.325598 1.634805 1.397661 1.809824 1.350621 2.003803 1.303992 1.944064 1.698432 1.387003 1.481839 1.837899 2.263843 1.319785 1.600657 1.649041 1.259429 2.509432 1.902567 2.169214 1.511423 1.992410 1.499450 1.903719 2.058499 2.307189 1.458593 2.198212 2.086138 2.218038 1.551398 2.507809 2.430083 2.103453 2.125156 2.853412 2.018830 2.812074 2.469805 2.593327 2.092178 3.170794 2.309854 2.394483 2.491969 2.097700 2.243522 2.646494 2.493691 2.647343 2.375300 2.313558 2.601254 2.657679 2.616208 2.359081 2.514336 2.895149 2.776199 2.819881 2.800428 2.821330 2.921106 2.835170 2.665737 2.952570 3.043547 2.534488 2.849695 2.709247 2.580078 2.838082 2.680946 2.752608 2.963483 2.956971 3.587266 3.969238 3.496623 3.353251 4.847947 5.038749 5.144624 5.359735 57.412479 57.396936 57.413353 57.392766 57.406716 57.403731 57.389270 57.399081 57.381839 80.066825 80.072800 80.067661 105.851878 105.846163 105.846916 105.838769 8.088417931665D+02 PT2071.500S 2018-03-24T09:43:35.000+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 N N C C C C C C C C C H H H H H H H H H -0.287860 -0.187290 -0.183371 -0.185329 0.039215 0.064085 -0.371286 0.416538 0.348493 -0.358499 -0.327070 -0.356713 -0.355831 -0.335133 0.279752 -0.608892 0.246331 0.283911 0.284838 0.286631 0.242187 0.326336 0.269690 0.235132 0.234136 0.00000 -14.08248 -14.05183 -10.05887 -9.98399 -9.96958 -9.96115 -9.94769 -9.94716 -9.94698 -9.94505 -9.93968 -1.11157 -1.03638 -0.96636 -0.95629 -0.87839 -0.83819 -0.81686 -0.75154 -0.71618 -0.67907 -0.65617 -0.59190 -0.58284 -0.55727 -0.53806 -0.51621 -0.50028 -0.47121 -0.46378 -0.45660 -0.43667 -0.43426 -0.43371 -0.42447 -0.41704 -0.41062 -0.40005 -0.38166 -0.37290 -0.36542 -0.36414 -0.34328 -0.33801 -0.28959 -0.27281 -0.26325 -0.26150 -0.25830 -0.24552 -0.24347 -0.24082 -0.23227 -0.14658 -0.09803 -0.07242 -0.02241 -0.01551 -0.00673 0.04875 0.05359 0.06927 0.07704 0.09268 0.09539 0.10113 0.12699 0.13214 0.13450 0.14177 0.14709 0.15380 0.15877 0.17604 0.18022 0.20170 0.21120 0.21484 0.21727 0.23693 0.24109 0.25601 0.27140 0.27955 0.28812 0.29612 0.30326 0.31560 0.31877 0.31950 0.32843 0.33431 0.34536 0.35233 0.36347 0.36444 0.37768 0.38632 0.40299 0.40301 0.40575 0.43069 0.45034 0.46683 0.47554 0.48967 0.49063 0.50247 0.52181 0.52700 0.54304 0.55538 0.56517 0.58602 0.59156 0.59746 0.60250 0.63415 0.65812 0.66385 0.67257 0.67911 0.68353 0.70699 0.73151 0.78415 0.79380 0.80172 0.81965 0.84316 0.85323 0.86792 0.87950 0.88533 0.90497 0.93451 0.95283 0.99174 1.00344 1.02087 1.04371 1.05073 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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0.93821 0.83912 0.75921 1.11897 0.85819 -0.02801 0.20131 0.27136 1.15909 0.83131 0.82178 0.68514 0.94444 0.98169 1.20139 0.09026 0.16886 0.48975 1.17440 0.81398 0.76330 0.41918 0.90260 0.92909 0.76226 -0.11404 -0.31081 0.21314 1.17441 0.81401 0.77097 0.35681 0.78211 0.94863 0.83703 -0.07633 -0.21566 0.22432 1.17439 0.81405 0.75241 0.56943 0.91675 0.93938 0.75480 0.05648 0.13229 0.24560 1.17438 0.81402 0.75338 0.58400 0.94092 0.92972 0.74037 0.09412 0.08720 0.21447 1.17438 0.81405 0.75582 0.56041 0.94869 0.92671 0.73968 0.12194 0.10000 0.21155 1.17439 0.81403 0.75553 0.56519 0.92028 0.95689 0.73672 0.06361 0.14566 0.21603 1.17438 0.81404 0.77367 0.51604 0.90286 0.93392 0.76244 0.04643 0.18568 0.21802 1.17456 0.81442 0.80504 0.12030 0.82277 0.84836 0.78661 0.09006 0.07142 0.15432 1.17424 0.81447 0.73277 0.69835 0.79841 0.93709 0.95516 0.09408 0.19359 0.20322 0.51341 0.24650 0.50873 0.20073 0.50615 0.20463 0.50588 0.20385 0.50814 0.24191 0.49018 0.18000 0.50480 0.22315 0.51071 0.25421 0.51072 0.25431 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 N N C C C C C C C C C H H H H H H H H H -0.315391 -0.209520 -0.205619 -0.229793 0.026222 0.051675 -0.373720 0.446904 0.383697 -0.355585 -0.332585 -0.353238 -0.348322 -0.327488 0.312151 -0.601375 0.240091 0.290543 0.289223 0.290271 0.249945 0.329820 0.272055 0.235076 0.234964 0.00000 2.76869384e+00 1.90972113e+00 7.94336498e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0373 4.8540 0.0202 8.5490 -95.3988 -88.8417 -93.0297 7.0823 0.0155 0.0307 -2.9754 3.5818 -0.6063 7.0823 0.0155 0.0307 441.9442 25.9787 0.0470 -11.1682 73.0287 -0.0770 -10.6707 -2.5906 0.2391 -0.0447 -7734.1176 -584.2089 -96.2658 89.2019 3.1861 35.9864 -1.6240 3.9504 -2.3776 -1534.2225 -1351.5209 -127.8342 -1.7888 1.1049 12.4968 0 -812.3998791 6.019E-9 5.57E-5 -2.212158,2.6629448,-0.4507868,5.2654797,0.0115147,0.0228225 C01[X(C9H9N3O4)] 2.7686938 1.9097211 0.0079434 @ -0.000059666 -0.000186482 -0.000036047 0.000082376 -0.000060313 0.000004966 0.000050599 0.000083404 0.000011637 0.000030147 -0.000035509 -0.000001768 -0.000218156 -0.000053572 -0.000021699 0.000109552 0.000149927 0.000049899 0.000052175 -0.000003869 -0.000010136 0.000000763 -0.000020139 -0.000013908 0.000163323 0.000021208 0.000004878 -0.000004816 -0.000002677 -0.000003238 0.000027938 0.000027470 0.000027686 -0.000034355 -0.000026759 0.000002221 -0.000068674 0.000009706 -0.000006776 0.000023889 -0.000042691 -0.000080580 -0.000119639 0.000124339 0.000008608 -0.000010692 -0.000007393 -0.000002388 -0.000010434 0.000005756 0.000004403 -0.000009722 -0.000010028 -0.000001845 0.000004231 0.000012042 -0.000002927 0.000014883 -0.000014093 0.000002743 -0.000009878 0.000002854 0.000050736 -0.000014403 0.000005136 0.000012739 -0.000002449 0.000011230 0.000005479 0.000000759 0.000004212 -0.000001444 0.000002249 0.000006243 -0.000003238 214.11399999999992 AuxInfo=1/0/N:16,10,11,12,13,14,8,9,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,15.1/rA:25OO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;s1;;;s5;s8;s8;s9s10;s9s11;s6s8;s1s4s7;s7;s10;s11;s12;s13;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000280825 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.11399999999992 0 1 AuxInfo=1/0/N:16,10,11,12,13,14,8,9,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,15.1/rA:25OO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;s1;;;s5;s8;s8;s9s10;s9s11;s6s8;s1s4s7;s7;s10;s11;s12;s13;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1476.inp" -scrdir="/scratch/" chk=000280825-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 000280825 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 14 14 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 14.0030740 14.0030740 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 2 2 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| 0.000217 0.000055 0.009410 0.002164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.391150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.5951609717 178 420 178 58 58 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 0 214.11399999999992 AuxInfo=1/0/N:16,10,11,12,13,14,8,9,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,15.1/rA:25OO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;s1;;;s5;s8;s8;s9s10;s9s11;s6s8;s1s4s7;s7;s10;s11;s12;s13;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.684323 0.000000 8.472697 2.282428 0.000000 2.408576 9.831617 9.064427 0.000000 7.899549 1.292574 1.291872 8.818484 0.000000 1.455123 7.387687 7.041620 2.746688 6.527513 0.000000 2.261352 10.929076 10.590939 2.357476 10.101565 3.574954 0.000000 3.656238 5.028206 5.027277 5.056639 4.290317 2.406859 5.903460 0.000000 6.426572 2.380226 2.379480 7.454689 1.482187 5.072272 8.641035 2.808130 0.000000 4.741102 4.177784 4.800959 6.407312 3.775390 3.685963 6.997624 1.423119 2.422062 0.000000 4.309431 4.806971 4.179720 5.042946 3.779745 2.866258 6.412651 1.426567 2.427396 2.460594 0.000000 6.046391 2.771993 3.649960 7.497534 2.492060 4.864817 8.307461 2.459877 1.411616 1.406559 2.843257 0.000000 5.707165 3.656119 2.777396 6.359714 2.497893 4.268215 7.813656 2.454896 1.415697 2.834718 1.402981 2.473587 0.000000 2.258392 6.461209 6.474123 4.050392 5.760010 1.316877 4.519593 1.470083 4.277868 2.491281 2.530089 3.790181 3.810066 0.000000 1.463874 9.797098 9.315742 1.241505 8.899559 2.415833 1.372879 4.818883 7.463311 6.040839 5.155398 7.271260 6.545221 3.559554 0.000000 3.675855 12.265769 11.782979 2.935028 11.380813 4.878128 1.466708 7.261952 9.941525 8.413804 7.633575 9.695467 9.018471 5.924462 2.481444 0.000000 4.777167 4.836241 5.772241 6.746458 4.657576 4.006977 6.964921 2.184054 3.418129 1.096009 3.453459 2.168384 3.930713 2.696069 6.185947 8.421053 0.000000 3.972229 5.784372 4.851388 4.213783 4.670529 2.542009 5.869721 2.177350 3.428447 3.445878 1.094047 3.937133 2.175837 2.743934 4.537170 6.968828 4.349025 0.000000 6.932517 2.424445 3.970410 8.518533 2.687720 5.838723 9.188366 3.461900 2.169240 2.191422 3.935680 1.092874 3.452940 4.680985 8.220099 10.604836 2.527089 5.029671 0.000000 6.412501 3.975435 2.429858 6.707259 2.692201 4.957459 8.399015 3.457641 2.170911 3.927216 2.186243 3.451008 1.092998 4.712078 7.074376 9.504716 5.023218 2.538315 4.334444 0.000000 2.415785 6.869362 7.199304 4.630240 6.344132 2.117872 4.539110 2.219436 4.886985 2.699402 3.507705 4.103645 4.672824 1.101406 3.871117 6.001214 2.436750 3.835188 4.810107 5.649998 0.000000 2.301821 10.896464 10.772350 3.224365 10.169059 3.750854 1.020389 5.891014 8.689757 6.826926 6.611132 8.193469 8.008863 4.436462 2.057971 2.169082 6.636887 6.223100 8.993196 8.700856 4.208454 0.000000 3.948877 12.223895 11.539488 2.479789 11.255007 4.907374 2.089940 7.311670 9.860056 8.568555 7.475585 9.771236 8.818681 6.093225 2.534989 1.101274 8.714025 6.688140 10.740444 9.187007 6.360800 3.019572 0.000000 4.284826 12.862530 12.426327 3.686144 12.001949 5.523445 2.131469 7.865820 10.559177 8.973412 8.283676 10.271140 9.666638 6.509839 3.208070 1.105246 8.928460 7.644830 11.155354 10.168884 6.512981 2.574646 1.792690 0.000000 4.286427 12.864922 12.428100 3.689933 12.004024 5.525192 2.131220 7.867560 10.561157 8.975375 8.285227 10.273231 9.668340 6.511476 3.210332 1.105204 8.930460 7.646101 11.157593 10.170434 6.514194 2.572135 1.792685 1.799774 0.000000 C9H9N3O4 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 0 214.11399999999992 AuxInfo=1/0/N:16,10,11,12,13,14,8,9,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,15.1/rA:25OO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;s1;;;s5;s8;s8;s9s10;s9s11;s6s8;s1s4s7;s7;s10;s11;s12;s13;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3028867 0.1501593 0.1410960 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= 5333 LenP2D= 17770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.02D-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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -811.982374622768 -811.982168957889 0.000205664880 -809.018709719688 2.963459238201 -812.032544600764 -3.013834881076 -812.324567092924 -0.292022492160 -811.880880128192 0.443686964732 -812.300821729031 -0.419941600839 -812.248267069261 0.052554659770 -812.396491876813 -0.148224807552 -812.399322757878 -0.002830881065 -812.399872669556 -0.000549911678 -812.399888495320 -0.000015825763 -812.399891788542 -0.000003293222 -812.399874464343 0.000017324198 -812.399832599829 0.000041864515 -812.399878020254 -0.000045420425 -812.399880765282 -0.000002745028 -812.399880812979 -0.000000047696 -812.399880817524 -0.000000004545 -812.399880848400 -0.000000030876 -812.399880849869 -0.000000001469 -812.399880850078 -0.000000000209 -812.399880850137 -0.000000000059 -812.399880850133 0.000000000004 -812.399880850 24 8.088417835147e+02 -3.841529184595e+03 1.249692359259e+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= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781559. 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= 8.92D-15 1.28D-09 XBig12= 1.11D+03 2.52D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 5.39D+02 5.15D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.41D+00 1.44D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.44D-03 5.22D-03. 67 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 2.38D-07 4.64D-05. 15 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 2.67D-11 8.74D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 6.27D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.719 3.910 134.884 0.039 -0.019 56.883 571.174 -1.610 355.724 0.156 -0.138 83.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.500S 2018-03-24T09:47:53.000+01:00 -18.84293 -18.80288 -18.80262 -18.76233 -14.21352 -14.08248 -14.05183 -10.05887 -9.98399 -9.96958 -9.96115 -9.94770 -9.94716 -9.94698 -9.94505 -9.93968 -1.11157 -1.03638 -0.96636 -0.95629 -0.87839 -0.83819 -0.81686 -0.75154 -0.71618 -0.67907 -0.65617 -0.59190 -0.58284 -0.55727 -0.53807 -0.51621 -0.50028 -0.47121 -0.46378 -0.45660 -0.43667 -0.43426 -0.43371 -0.42447 -0.41704 -0.41062 -0.40005 -0.38166 -0.37290 -0.36542 -0.36414 -0.34328 -0.33801 -0.28959 -0.27281 -0.26325 -0.26150 -0.25830 -0.24552 -0.24347 -0.24082 -0.23227 -0.14658 -0.09803 -0.07242 -0.02241 -0.01551 -0.00673 0.04875 0.05359 0.06927 0.07704 0.09268 0.09539 0.10113 0.12699 0.13214 0.13450 0.14177 0.14709 0.15380 0.15877 0.17604 0.18022 0.20170 0.21120 0.21484 0.21727 0.23692 0.24109 0.25601 0.27140 0.27955 0.28812 0.29611 0.30326 0.31560 0.31877 0.31950 0.32843 0.33431 0.34535 0.35233 0.36347 0.36444 0.37768 0.38632 0.40299 0.40301 0.40575 0.43069 0.45034 0.46683 0.47554 0.48967 0.49063 0.50247 0.52181 0.52700 0.54304 0.55538 0.56517 0.58602 0.59156 0.59746 0.60249 0.63415 0.65812 0.66385 0.67257 0.67911 0.68353 0.70699 0.73151 0.78415 0.79380 0.80172 0.81965 0.84316 0.85323 0.86792 0.87950 0.88533 0.90497 0.93451 0.95283 0.99174 1.00344 1.02087 1.04371 1.05073 1.06826 1.08640 1.14365 1.18041 1.21675 1.25451 1.32171 1.34633 1.36750 1.41670 1.44209 1.53965 1.62272 1.67908 1.73821 22.23348 22.32744 22.48459 22.52244 22.53822 22.55460 22.61657 22.69183 22.73943 31.33916 31.43627 31.44752 41.44549 41.46953 41.51050 41.55038 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 N N C C C C C C C C C H H H H H H H H H -0.315390 -0.209520 -0.205618 -0.229791 0.026222 0.051677 -0.373718 0.446905 0.383697 -0.355583 -0.332593 -0.353240 -0.348321 -0.327490 0.312147 -0.601379 0.240092 0.290546 0.289224 0.290270 0.249945 0.329819 0.272056 0.235076 0.234965 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 N N C C C C C C C C C -0.315390 -0.209520 -0.205618 -0.229791 0.026222 0.051677 -0.043899 0.446905 0.383697 -0.115491 -0.042047 -0.064016 -0.058050 -0.077545 0.312147 0.140719 0.00000 -2.76279885e+00 -1.91825104e+00 -5.00625379e-03 3.08719373e+02 3.91043503e+00 1.34883517e+02 3.87890364e-02 -1.94986786e-02 5.68828820e+01 -0.0012 -0.0009 -0.0006 2.7906 4.9790 12.5697 24.7561 32.5643 48.1002 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 24.6973 32.5510 48.0908 66.8336 80.4558 86.4790 145.1871 149.5676 173.8230 199.8087 204.3291 247.5107 291.6973 343.9954 393.2238 410.2000 412.0472 503.9111 507.7283 545.7263 578.6229 622.7753 640.5819 667.3505 682.0911 690.1123 742.0808 776.6870 826.0628 849.2417 875.2219 895.6292 907.0590 954.4163 991.1225 1003.6967 1010.6909 1032.3691 1092.2533 1111.6352 1125.3785 1147.6795 1178.6058 1188.2281 1217.6211 1226.7814 1300.0981 1330.3323 1361.1160 1400.5682 1418.5821 1433.7766 1456.8106 1481.4656 1483.3982 1510.4807 1548.1844 1592.8887 1610.8044 1746.8970 2986.0236 3066.4370 3070.4806 3116.9484 3140.1743 3164.3243 3184.6356 3187.7736 3572.2638 4.8713 6.3219 6.2903 6.8419 6.4142 1.1015 3.4372 6.2123 4.1777 8.2537 9.2631 5.9560 5.2582 5.3445 7.3934 6.8967 2.9179 7.8161 3.2532 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