Gaussian 09 GINC-KIMIK2068 CBGUSER 000214562 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:12,16,13,10,11,14,6,9,7,8,15,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26O1OO1NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4;s4s5;s1s4;s8;s6;s7;s6;s10s11;s5s9;s2s3s9;s2;s10;s11;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31000.inp" -scrdir="/scratch/" chk=000214562.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 000214562 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 8 15 16 15 6 7 8 7 14 10 12 11 9 14 15 13 17 13 18 19 20 21 22 23 24 25 26 1.2029 1.3753 1.4542 1.2148 1.4202 1.423 1.5237 1.3666 1.3496 1.3806 1.4846 1.4307 1.4318 1.3988 1.4648 1.4175 1.0909 1.3686 1.095 1.1079 1.0983 1.1079 1.0931 1.1069 1.0942 1.0953 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 15 6 6 7 7 4 4 10 4 4 5 1 1 4 8 8 14 6 6 13 7 7 13 6 6 6 19 19 20 10 10 11 5 5 9 2 2 3 2 2 2 24 24 25 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 7 8 8 14 10 12 12 5 11 11 4 9 9 14 15 15 13 17 17 13 18 18 19 20 21 20 21 21 11 22 22 9 23 23 3 9 9 24 25 26 25 26 26 115.9224 118.8956 121.8417 119.2626 119.9885 119.8606 119.8729 120.2665 121.9532 119.599 118.4478 115.7774 130.541 113.6815 122.0763 120.3878 117.5359 121.5105 119.7002 118.7893 120.4941 116.9331 122.5728 112.1749 112.892 112.1765 107.45 104.1747 107.4472 119.6403 119.192 121.1678 123.0378 116.4916 120.4706 121.6794 111.7368 126.5838 109.6728 102.1253 109.6624 112.1282 110.7753 112.127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 8 8 6 6 8 8 6 6 7 7 14 14 7 7 4 4 12 12 4 4 4 10 10 10 4 4 5 5 1 1 4 4 8 8 15 15 8 8 14 14 6 6 17 17 7 7 18 18 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 7 7 14 14 10 10 10 10 12 12 12 12 12 12 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 3 9 24 25 26 10 12 10 12 5 11 5 11 1 9 1 9 4 11 9 23 13 17 13 17 19 20 21 19 20 21 13 18 13 18 14 15 14 15 5 23 5 23 2 3 2 3 11 22 11 22 10 22 10 22 0.0069 -179.9947 -60.8464 -179.9223 61.0079 0.0053 -179.9925 -179.9915 0.0107 179.9933 -0.0002 -0.0098 179.9967 -0.0116 179.9905 179.9916 -0.0063 0.0167 -179.9897 -0.0067 179.9937 -0.0057 179.9966 179.9921 -0.0056 -58.4415 179.9836 58.4112 121.5608 -0.0141 -121.5865 -0.0047 179.9964 -179.9984 0.0027 -179.9814 0.0175 0.016 -179.9851 -0.0106 179.989 179.9905 -0.0099 -0.0085 179.9898 179.9905 -0.0112 0.0007 -179.9988 179.9984 -0.0011 0.0045 -179.996 -179.9967 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6195 LenP2D= 20991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.93D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.00958 0.00975 0.01120 0.01229 0.01235 0.01493 0.01571 0.01658 0.01802 0.01899 0.02018 0.02030 0.02126 0.02134 0.02161 0.02198 0.02281 0.02835 0.07072 0.07539 0.08479 0.10115 0.10666 0.14675 0.16000 0.16000 0.16000 0.16001 0.16003 0.16015 0.16079 0.16133 0.16744 0.22205 0.23264 0.23687 0.23930 0.24985 0.25000 0.25014 0.25442 0.25859 0.27004 0.32629 0.32823 0.32909 0.33787 0.33849 0.34027 0.34217 0.34268 0.34330 0.34457 0.34694 0.34789 0.35044 0.37121 0.38150 0.39824 0.41009 0.42233 0.43565 0.47230 0.48341 0.49167 0.50092 0.51042 0.54989 0.73403 0.84588 0.99832 RFO step: Lambda=-1.74330183D-06. 1 2 3 0.00215087 0.00000560 0.00000000 0.00000220 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.36828 2.62605 2.80208 2.38581 2.67702 2.69969 2.89625 2.57614 2.55843 2.64361 2.86402 2.69915 2.74203 2.66541 2.81088 2.68891 2.06443 2.62264 2.06289 2.08102 2.08547 2.08103 2.06758 2.06896 2.08456 2.07624 2.08456 2.00587 2.09750 2.10183 2.08386 2.06108 2.07115 2.15191 2.06013 2.15210 2.08236 2.04873 2.06714 2.23921 1.97684 2.10811 2.15802 2.01706 2.13267 2.05249 2.09803 2.10675 2.02006 2.15638 1.96161 1.88379 1.96181 1.90511 1.84563 1.90494 2.07595 2.09829 2.10894 2.18438 2.03940 2.05941 2.13449 1.99756 2.15112 1.92643 1.82123 1.92651 1.94349 1.90205 1.94342 -0.00269 -3.13905 -1.05158 -3.14130 1.05220 -0.00101 3.14017 3.14021 -0.00180 -3.14028 0.00115 0.00168 -3.14007 -0.00326 3.14122 3.13796 -0.00075 -0.00113 3.14062 -0.00037 -3.14140 0.00016 -3.14157 -3.14104 0.00042 -1.03813 -3.13986 1.04168 2.10304 0.00131 -2.10033 -0.00044 3.14132 3.14101 -0.00043 -3.13895 0.00209 -0.00059 3.14045 0.00124 -3.14091 -3.13985 0.00118 -0.00285 -3.13915 3.13822 0.00192 0.00054 -3.14146 -3.14091 0.00027 -0.00039 -3.14157 3.14102 -0.00015 0.00019 0.00013 -0.00004 0.00010 0.00030 0.00020 0.00000 -0.00019 0.00016 -0.00009 -0.00009 0.00005 0.00028 -0.00014 0.00024 0.00007 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00005 0.00002 0.00005 -0.00010 -0.00005 0.00005 -0.00001 0.00002 -0.00002 0.00005 -0.00002 0.00002 -0.00005 0.00003 0.00019 -0.00014 -0.00005 -0.00001 0.00005 -0.00005 0.00006 -0.00003 -0.00003 0.00006 -0.00006 0.00000 0.00004 -0.00006 0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00007 -0.00007 0.00000 0.00004 0.00007 0.00001 -0.00005 -0.00003 -0.00004 0.00016 -0.00015 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00007 -0.00005 0.00006 -0.00005 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00007 0.00005 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00014 -0.00017 0.00015 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00015 0.00011 0.00017 -0.00007 -0.00030 -0.00026 0.00030 0.00009 -0.00017 0.00009 0.00022 -0.00010 -0.00055 0.00017 -0.00036 -0.00003 -0.00003 -0.00011 0.00006 -0.00004 -0.00005 -0.00004 -0.00001 0.00003 -0.00010 -0.00001 -0.00010 0.00065 0.00013 -0.00009 -0.00004 -0.00016 -0.00010 0.00004 0.00007 0.00011 0.00008 -0.00019 -0.00017 0.00023 -0.00006 0.00010 -0.00043 0.00033 -0.00004 0.00001 0.00003 -0.00014 0.00010 0.00004 -0.00011 0.00021 -0.00010 -0.00006 0.00012 -0.00006 0.00007 0.00007 -0.00014 0.00005 -0.00006 0.00001 -0.00001 -0.00004 0.00006 0.00004 0.00004 0.00001 0.00000 -0.00009 0.00001 0.00189 -0.00178 0.00010 0.00006 0.00002 0.00013 0.00028 -0.00030 -0.00015 -0.00022 -0.00013 0.00021 0.00031 0.00187 -0.00022 0.00144 -0.00065 0.00026 0.00017 -0.00026 -0.00024 -0.00003 0.00003 -0.00017 -0.00011 -0.00019 -0.00018 -0.00018 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00009 0.00010 -0.00168 -0.00156 0.00067 0.00079 -0.00025 -0.00027 -0.00036 -0.00039 0.00169 -0.00202 0.00181 -0.00190 -0.00009 0.00001 -0.00015 -0.00005 0.00010 0.00000 0.00010 0.00000 0.00055 -0.00045 -0.00001 0.00022 0.00062 0.00093 -0.00209 -0.00037 0.00040 -0.00017 -0.00039 0.00009 0.00121 -0.00031 0.00063 0.00015 0.00001 0.00023 -0.00013 0.00011 0.00007 0.00009 0.00003 -0.00013 0.00013 0.00001 0.00013 -0.00083 -0.00038 0.00029 0.00008 0.00034 0.00023 -0.00016 -0.00007 -0.00028 -0.00010 0.00038 0.00070 -0.00118 0.00048 -0.00038 0.00077 -0.00039 0.00010 -0.00002 -0.00008 0.00023 -0.00006 -0.00018 0.00023 -0.00020 0.00021 0.00007 -0.00041 0.00009 -0.00009 -0.00009 0.00018 -0.00025 0.00001 0.00023 0.00015 0.00018 -0.00032 -0.00012 -0.00013 -0.00013 0.00005 0.00022 0.00008 0.00124 -0.00128 -0.00032 -0.00025 -0.00020 -0.00045 -0.00074 -0.00018 -0.00047 0.00080 0.00050 0.00054 0.00023 -0.00031 -0.00116 -0.00005 -0.00090 0.00004 0.00034 -0.00021 -0.00034 0.00007 -0.00001 0.00035 0.00027 0.00088 0.00078 0.00067 0.00059 0.00050 0.00038 -0.00016 -0.00008 -0.00045 -0.00036 -0.00020 -0.00029 0.00076 0.00066 -0.00024 -0.00011 -0.00015 -0.00002 0.00111 -0.00144 0.00102 -0.00153 0.00026 0.00003 0.00034 0.00011 -0.00021 0.00003 -0.00030 -0.00007 0.00040 -0.00034 0.00016 0.00015 0.00032 0.00068 -0.00179 -0.00028 0.00023 -0.00008 -0.00016 -0.00001 0.00067 -0.00014 0.00027 0.00011 -0.00001 0.00012 -0.00007 0.00007 0.00002 0.00005 0.00002 -0.00010 0.00003 0.00000 0.00003 -0.00018 -0.00025 0.00020 0.00005 0.00017 0.00013 -0.00012 -0.00001 -0.00017 -0.00002 0.00018 0.00053 -0.00095 0.00042 -0.00027 0.00034 -0.00007 0.00006 -0.00001 -0.00005 0.00009 0.00005 -0.00014 0.00012 0.00002 0.00012 0.00000 -0.00029 0.00003 -0.00002 -0.00002 0.00004 -0.00020 -0.00005 0.00025 0.00014 0.00014 -0.00027 -0.00008 -0.00009 -0.00012 0.00005 0.00013 0.00009 0.00313 -0.00307 -0.00022 -0.00019 -0.00018 -0.00032 -0.00045 -0.00049 -0.00062 0.00058 0.00037 0.00075 0.00054 0.00156 -0.00138 0.00140 -0.00155 0.00030 0.00051 -0.00047 -0.00058 0.00005 0.00003 0.00018 0.00016 0.00069 0.00061 0.00048 0.00056 0.00047 0.00035 -0.00016 -0.00007 -0.00036 -0.00027 -0.00188 -0.00185 0.00143 0.00146 -0.00049 -0.00038 -0.00051 -0.00041 0.00281 -0.00346 0.00283 -0.00343 0.00017 0.00003 0.00019 0.00005 -0.00011 0.00003 -0.00020 -0.00007 2.36868 2.62571 2.80225 2.38596 2.67734 2.70037 2.89446 2.57586 2.55866 2.64353 2.86386 2.69914 2.74269 2.66527 2.81115 2.68902 2.06442 2.62276 2.06282 2.08109 2.08549 2.08108 2.06760 2.06886 2.08460 2.07624 2.08459 2.00569 2.09725 2.10203 2.08390 2.06125 2.07128 2.15179 2.06012 2.15194 2.08234 2.04891 2.06767 2.23826 1.97726 2.10784 2.15836 2.01699 2.13273 2.05248 2.09798 2.10684 2.02010 2.15624 1.96173 1.88380 1.96193 1.90512 1.84534 1.90497 2.07594 2.09827 2.10898 2.18418 2.03935 2.05965 2.13463 1.99770 2.15085 1.92636 1.82114 1.92640 1.94354 1.90218 1.94351 0.00044 3.14107 -1.05179 -3.14149 1.05202 -0.00132 3.13972 3.13972 -0.00242 -3.13970 0.00152 0.00243 -3.13953 -0.00169 3.13984 3.13936 -0.00230 -0.00083 3.14113 -0.00084 3.14121 0.00021 -3.14154 -3.14086 0.00058 -1.03744 -3.13926 1.04216 2.10360 0.00178 -2.09998 -0.00059 3.14125 3.14065 -0.00069 -3.14083 0.00024 0.00083 -3.14128 0.00075 -3.14130 -3.14036 0.00078 -0.00004 3.14057 3.14106 -0.00151 0.00071 -3.14143 -3.14072 0.00032 -0.00050 -3.14155 3.14082 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000077 0.007869 0.002150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.930919e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 8 15 16 15 6 7 8 7 14 10 12 11 9 14 15 13 17 13 18 19 20 21 22 23 24 25 26 1.2532 1.3896 1.4828 1.2625 1.4166 1.4286 1.5326 1.3632 1.3539 1.3989 1.5156 1.4283 1.451 1.4105 1.4875 1.4229 1.0924 1.3878 1.0916 1.1012 1.1036 1.1012 1.0941 1.0948 1.1031 1.0987 1.1031 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 15 6 6 7 7 4 4 10 4 4 5 1 1 4 8 8 14 6 6 13 7 7 13 6 6 6 19 19 20 10 10 11 5 5 9 2 2 3 2 2 2 24 24 25 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 7 8 8 14 10 12 12 5 11 11 4 9 9 14 15 15 13 17 17 13 18 18 19 20 21 20 21 21 11 22 22 9 23 23 3 9 9 24 25 26 25 26 26 114.9278 120.1779 120.4259 119.3962 118.0913 118.668 123.2954 118.0366 123.3065 119.3102 117.3833 118.4381 128.297 113.2646 120.7857 123.6453 115.569 122.1928 117.5987 120.2085 120.7077 115.7407 123.5516 112.3917 107.933 112.4034 109.155 105.7466 109.1451 118.9433 120.2233 120.8333 125.1557 116.8489 117.9954 122.2972 114.4519 123.2502 110.3765 104.3487 110.3811 111.3537 108.9793 111.3498 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 15 15 7 7 8 8 6 6 8 8 6 6 7 7 14 14 7 7 4 4 12 12 4 4 4 10 10 10 4 4 5 5 1 1 4 4 8 8 15 15 8 8 14 14 6 6 17 17 7 7 18 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 15 15 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 7 7 14 14 10 10 10 10 12 12 12 12 12 12 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 3 9 24 25 26 10 12 10 12 5 11 5 11 1 9 1 9 4 11 9 23 13 17 13 17 19 20 21 19 20 21 13 18 13 18 14 15 14 15 5 23 5 23 2 3 2 3 11 22 11 22 10 22 10 -0.1541 180.1456 -60.2509 -179.9834 60.2864 -0.0577 179.9185 179.9208 -0.103 -179.925 0.066 0.0963 -179.9128 -0.1867 179.9786 179.792 -0.0427 -0.0646 179.9443 -0.021 180.0108 0.0092 -179.9985 -179.9683 0.024 -59.4807 -179.901 59.6838 120.4956 0.0753 -120.3399 -0.0251 179.9842 179.9664 -0.0244 -179.8488 0.1198 -0.034 -180.0655 0.071 -179.9612 -179.9 0.0678 -0.1631 180.1398 179.807 0.1099 0.0312 -179.9925 -179.9609 0.0154 -0.0226 -179.9987 179.9674 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:12,16,13,10,11,14,6,9,7,8,15,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26O1OO1NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4;s4s5;s1s4;s8;s6;s7;s6;s10s11;s5s9;s2s3s9;s2;s10;s11;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.551952 0.000000 4.189918 2.263167 0.000000 2.315768 4.217457 4.870716 0.000000 4.092873 4.766814 4.197372 2.439448 0.000000 2.798795 5.173888 6.171768 1.420179 3.714428 0.000000 3.595099 4.998922 5.023835 1.423032 1.366577 2.448479 0.000000 1.202879 2.698730 3.656805 1.523724 2.896058 2.573315 2.542942 0.000000 2.394969 2.351438 2.396282 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|26 H 1S|2S 1.13241 0.85921 0.97176 0.83910 1.30580 1.08832 1.03233 0.38777 0.17937 0.36322 1.13237 0.85925 0.95322 0.88457 1.06792 1.11287 1.25375 0.24192 0.27093 0.47069 1.13243 0.85924 0.97033 0.83804 1.19376 1.18444 1.03716 0.31518 0.33069 0.37810 1.15939 0.83078 0.83886 0.77256 0.99583 0.97868 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0.51399 0.23820 0.50717 0.21781 0.49979 0.23201 0.51319 0.26610 0.49978 0.23199 0.51441 0.23550 0.50501 0.21575 0.51396 0.24991 0.51495 0.25053 0.51397 0.24992 4.6318 2.5062 -0.1147 5.2676 -74.7213 -95.6275 -92.5107 -3.7633 -0.2012 0.2125 12.8985 -8.0076 -4.8909 -3.7633 -0.2012 0.2125 50.9874 9.8636 -12.4198 19.2738 38.7291 -5.4007 -11.5190 -1.3404 -5.0519 -1.1739 -3161.8955 -1219.5113 -107.3452 -210.5897 32.0818 29.5183 0.5284 42.0105 0.3009 -771.4184 -644.3368 -226.5598 7.2771 13.9347 4.4704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:12,16,13,10,11,14,6,9,7,8,15,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26O1OO1NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4;s4s5;s1s4;s8;s6;s7;s6;s10s11;s5s9;s2s3s9;s2;s10;s11;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.725462 0.000000 4.321317 2.323770 0.000000 2.397691 4.386822 4.911333 0.000000 4.186199 4.866646 4.147026 2.457277 0.000000 2.849355 5.351202 6.221423 1.416620 3.733138 0.000000 3.676899 5.124194 4.997403 1.428615 1.363237 2.466259 0.000000 1.253239 2.867174 3.745221 1.532630 2.936026 2.560238 2.557215 0.000000 2.435162 2.419677 2.421943 2.492222 2.453870 3.807367 2.808371 1.451018 0.000000 4.245816 6.682405 7.326662 2.421835 4.167894 1.398939 2.805894 3.833977 4.912124 0.000000 4.861673 6.539089 6.373418 2.465543 2.385307 2.840028 1.428330 3.867234 4.236275 2.421188 0.000000 2.630625 5.355961 6.739847 2.580889 5.036658 1.515574 3.880791 3.025260 4.466244 2.499426 4.353719 0.000000 5.097384 7.210859 7.411608 2.836890 3.663045 2.470372 2.447608 4.369376 5.106504 1.422912 1.387842 3.833348 0.000000 3.676884 3.684377 2.796842 2.785220 1.353865 4.200448 2.330130 2.487958 1.410476 4.986279 3.623261 5.225862 4.776506 0.000000 3.062435 1.389644 1.262518 3.911539 3.743845 5.132163 4.284934 2.590292 1.487455 6.327770 5.709682 5.527690 6.590875 2.452135 0.000000 4.116770 1.482799 2.703463 5.867077 6.150759 6.821490 6.545941 4.349907 3.768489 8.161795 7.970284 6.731768 8.685428 4.874207 2.422139 0.000000 4.890131 7.477187 8.306415 3.401379 5.260342 2.136936 3.898242 4.695223 5.884482 1.092448 3.413413 2.643381 2.186862 6.053808 7.253718 8.939743 0.000000 5.786701 7.187719 6.686417 3.426061 2.539616 3.929750 2.141523 4.698110 4.794602 3.438754 1.091634 5.444340 2.189162 3.890848 6.205446 8.562541 4.356151 0.000000 2.399222 5.009025 6.549146 2.928004 5.300582 2.186604 4.271633 3.012994 4.418144 3.249480 4.898468 1.101231 4.505843 5.318628 5.320961 6.317495 3.422676 5.965399 0.000000 3.722340 6.446670 7.833594 3.453093 5.855819 2.131863 4.596704 4.103624 5.531112 2.519709 4.770856 1.103583 3.942621 6.197004 6.627851 7.803421 2.185529 5.848672 1.796704 0.000000 2.396900 5.008001 6.550352 2.929444 5.303183 2.186751 4.273355 3.014401 4.420263 3.248697 4.899285 1.101233 4.505549 5.321448 5.322451 6.315488 3.421047 5.966436 1.756031 1.796596 0.000000 6.167465 8.303615 8.440433 3.930838 4.546966 3.453485 3.445279 5.463398 6.172401 2.188402 2.163273 4.687824 1.094117 5.747559 7.659344 9.776940 2.523323 2.552129 5.385449 4.592197 5.384731 0.000000 4.575507 3.971031 2.403349 3.879878 2.090584 5.294591 3.309300 3.465816 2.153572 6.042544 4.475258 6.302894 5.722257 1.094845 2.593640 4.903645 7.119417 4.534654 6.353558 7.286582 6.356686 6.635051 0.000000 4.731718 2.134145 2.685530 6.312811 6.364413 7.333088 6.875517 4.842666 4.107983 8.638921 8.294138 7.328602 9.081894 5.061125 2.716492 1.103103 9.451664 8.817316 6.819949 8.403780 7.045828 10.162767 4.949588 0.000000 4.224682 2.052637 3.769973 6.281136 6.917457 7.054296 7.141849 4.750617 4.472307 8.437615 8.542074 6.724497 9.117216 5.709022 3.298952 1.098701 9.114454 9.228030 6.240259 7.743888 6.236726 10.210533 5.866622 1.818407 0.000000 4.730831 2.134202 2.684147 6.310433 6.360966 7.330976 6.871955 4.841582 4.106724 8.635727 8.289678 7.328252 9.077595 5.058710 2.716820 1.103101 9.448722 8.812295 7.047719 8.403458 6.818738 10.157988 4.947432 1.795873 1.818363 0.000000 1.1386082 0.3470945 0.2668989 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6167 LenP2D= 20800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.00D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.017742111504 -758.978990370412 0.038751741093 -759.035723647511 -0.056733277099 -756.915740922021 2.119982725490 -759.248191633061 -2.332450711041 -759.213176221238 0.035015411824 -759.293338713019 -0.080162491782 -759.368263566938 -0.074924853919 -759.377662768259 -0.009399201321 -759.379427725873 -0.001764957613 -759.379620317546 -0.000192591673 -759.379634739733 -0.000014422188 -759.379635950594 -0.000001210861 -759.379562227940 0.000073722654 -759.379562343524 -0.000000115584 -759.379562374714 -0.000000031190 -759.379562453663 -0.000000078949 -759.379562463035 -0.000000009372 -759.379562463440 -0.000000000405 -759.379562463508 -0.000000000067 -759.379562463537 -0.000000000029 -759.379562463524 0.000000000013 -759.379562464 22 7.566510090972e+02 -3.904443175156e+03 1.323098351887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82230354e+00 9.86006415e-01 -4.51192945e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026038900 0.070560000 0.000531551 0.006941948 0.011888988 -0.000182612 -0.041837111 -0.055719044 0.001074758 0.018372404 -0.014686768 -0.000436638 0.012277530 -0.008588604 -0.000300123 -0.015147917 -0.000681173 0.000351014 -0.010100292 -0.005032380 0.000280223 0.029729292 -0.049326261 -0.000639957 -0.005440591 -0.006879011 0.000131165 0.010828002 -0.001765829 -0.000246657 -0.010896364 -0.015678391 0.000290397 -0.010256550 0.022914643 0.000221164 0.014816904 0.007048877 -0.000362262 0.002889734 -0.005185700 -0.000064315 0.030388401 0.038599214 -0.000770052 0.000676823 0.006536851 -0.000046667 -0.002152558 0.003372199 0.000052695 -0.003025766 0.001687443 0.000069992 0.002701418 -0.000535885 0.002743855 0.007848608 -0.003694280 -0.000196881 0.002574992 -0.000528265 -0.002869432 0.000599581 -0.001325924 -0.000012170 0.003067600 0.007562476 -0.000084807 -0.006298725 -0.001541486 -0.003194935 -0.006359334 0.002520359 0.000149817 -0.006159128 -0.001522050 0.003510877 0.070560000 0.015796589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.394230741865 -759.394253032988 -0.000022291122 -759.394242873804 0.000010159184 -759.394254926855 -0.000012053051 -759.394255335739 -0.000000408884 -759.394255374014 -0.000000038275 -759.394255379761 -0.000000005747 -759.394255380350 -0.000000000590 -759.394255380372 -0.000000000021 -759.394255380358 0.000000000014 -759.394255380 10 7.559173722586e+02 -3.874547876471e+03 1.308585036873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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0.77173 0.54921 0.90334 0.96507 0.70369 0.13280 0.17784 0.19045 1.17458 0.81386 0.80036 0.25006 0.91039 0.80038 0.74585 0.07097 0.06171 0.17369 1.17437 0.81430 0.75198 0.67220 0.67550 0.97637 0.97680 0.05895 0.20240 0.20264 0.51372 0.24706 0.50830 0.21402 0.50265 0.22848 0.51214 0.28097 0.50260 0.22818 0.51323 0.23603 0.50891 0.20361 0.50981 0.25043 0.51304 0.25149 0.50979 0.25041 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.196653 -0.243374 -0.274324 -0.300352 -0.030570 0.413869 0.142541 0.172553 0.026947 -0.370757 -0.291680 -0.724180 -0.149272 -0.382523 0.198148 -0.505510 0.239219 0.277681 0.268874 0.206890 0.269220 0.250738 0.287482 0.239763 0.235472 0.239799 0.00000 1.86245468e+00 8.88626762e-01 -4.43796672e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7339 2.2587 -0.1128 5.2463 -71.3255 -96.9024 -92.9795 -3.7262 -0.2866 0.1875 15.7436 -9.8333 -5.9104 -3.7262 -0.2866 0.1875 32.5472 3.6433 -12.3707 24.7786 38.9618 -4.4718 -11.1184 -2.8406 -5.1529 -1.2880 -3170.5563 -1242.5755 -108.2814 -235.7294 29.1091 15.9192 0.4621 43.5466 0.0817 -797.7391 -672.1485 -228.1876 7.6927 14.6364 2.3147 0 -759.3942554 6.211E-9 1.535E-4 11.7050023,-7.3107859,-4.3942164,-2.7703154,-0.2130829,0.1394344 C01 [X(C11H10N2O3)] 1.8624547 0.8886268 -0.0443797 @ -0.000184570 0.000150620 -0.000140185 0.000000173 0.000172402 -0.000185953 -0.000041593 -0.000099597 -0.000243195 -0.000282943 -0.000072063 -0.000084408 0.000271761 0.000114232 0.000018230 0.000313216 0.000310997 -0.000001095 -0.000148887 -0.000397132 -0.000023859 0.000426199 0.000090859 0.000343266 0.000068017 -0.000269360 -0.000260706 -0.000153800 0.000031933 0.000013402 0.000061985 0.000066528 0.000003370 -0.000006144 -0.000131200 0.000008729 0.000075035 -0.000098620 -0.000003786 -0.000212184 0.000150621 -0.000036195 -0.000232859 -0.000092052 0.000606719 0.000185071 -0.000024127 -0.000005658 0.000011408 0.000016289 0.000002334 -0.000027688 0.000005680 0.000000680 -0.000022835 0.000027346 0.000006387 0.000041799 -0.000011275 -0.000014206 -0.000007151 0.000021428 -0.000015298 0.000004165 0.000027197 0.000002424 0.000008434 0.000012583 0.000012388 -0.000051978 -0.000003759 -0.000036428 -0.000056253 0.000014987 -0.000004871 -0.000038379 -0.000014518 0.000037917 208.12929999999994 AuxInfo=1/0/N:12,16,13,10,11,14,6,9,7,8,15,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26O1OO1NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4;s4s5;s1s4;s8;s6;s7;s6;s10s11;s5s9;s2s3s9;s2;s10;s11;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000214562 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:12,16,13,10,11,14,6,9,7,8,15,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26O1OO1NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4;s4s5;s1s4;s8;s6;s7;s6;s10s11;s5s9;s2s3s9;s2;s10;s11;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31494.inp" -scrdir="/scratch/" chk=000214562-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 000214562 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000595 0.000153 0.015406 0.004431 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.949591e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.6512032713 180 424 180 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:12,16,13,10,11,14,6,9,7,8,15,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26O1OO1NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4;s4s5;s1s4;s8;s6;s7;s6;s10s11;s5s9;s2s3s9;s2;s10;s11;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.725462 0.000000 4.321317 2.323769 0.000000 2.397692 4.386821 4.911333 0.000000 4.186199 4.866646 4.147026 2.457277 0.000000 2.849355 5.351202 6.221423 1.416620 3.733137 0.000000 3.676900 5.124194 4.997403 1.428615 1.363237 2.466258 0.000000 1.253239 2.867174 3.745221 1.532630 2.936025 2.560237 2.557214 0.000000 2.435163 2.419677 2.421943 2.492223 2.453871 3.807368 2.808371 1.451019 0.000000 4.245817 6.682405 7.326662 2.421835 4.167894 1.398940 2.805893 3.833976 4.912125 0.000000 4.861674 6.539089 6.373419 2.465543 2.385307 2.840029 1.428330 3.867234 4.236275 2.421187 0.000000 2.630625 5.355961 6.739848 2.580889 5.036658 1.515575 3.880791 3.025260 4.466244 2.499427 4.353719 0.000000 5.097384 7.210858 7.411608 2.836890 3.663045 2.470372 2.447608 4.369375 5.106504 1.422911 1.387842 3.833348 0.000000 3.676885 3.684377 2.796843 2.785220 1.353865 4.200447 2.330130 2.487959 1.410476 4.986279 3.623261 5.225863 4.776506 0.000000 3.062436 1.389644 1.262518 3.911539 3.743845 5.132163 4.284934 2.590293 1.487454 6.327770 5.709683 5.527690 6.590875 2.452135 0.000000 4.116769 1.482799 2.703463 5.867077 6.150759 6.821490 6.545942 4.349907 3.768489 8.161795 7.970284 6.731768 8.685428 4.874207 2.422139 0.000000 4.890131 7.477186 8.306415 3.401378 5.260341 2.136936 3.898241 4.695223 5.884482 1.092448 3.413413 2.643381 2.186862 6.053808 7.253718 8.939742 0.000000 5.786701 7.187719 6.686418 3.426061 2.539615 3.929750 2.141523 4.698110 4.794602 3.438753 1.091634 5.444341 2.189162 3.890848 6.205446 8.562541 4.356151 0.000000 2.399222 5.009025 6.549146 2.928004 5.300582 2.186605 4.271633 3.012994 4.418144 3.249481 4.898469 1.101232 4.505844 5.318629 5.320961 6.317495 3.422677 5.965399 0.000000 3.722340 6.446670 7.833595 3.453093 5.855819 2.131863 4.596704 4.103624 5.531113 2.519711 4.770857 1.103583 3.942621 6.197004 6.627851 7.803420 2.185530 5.848673 1.796704 0.000000 2.396900 5.008001 6.550352 2.929444 5.303182 2.186750 4.273354 3.014400 4.420263 3.248697 4.899285 1.101233 4.505549 5.321448 5.322451 6.315487 3.421047 5.966435 1.756031 1.796595 0.000000 6.167465 8.303615 8.440433 3.930838 4.546966 3.453486 3.445279 5.463398 6.172402 2.188402 2.163273 4.687825 1.094118 5.747559 7.659344 9.776940 2.523323 2.552129 5.385450 4.592198 5.384731 0.000000 4.575507 3.971030 2.403349 3.879878 2.090585 5.294592 3.309300 3.465817 2.153572 6.042544 4.475259 6.302894 5.722257 1.094846 2.593640 4.903645 7.119418 4.534654 6.353558 7.286582 6.356686 6.635051 0.000000 4.731718 2.134145 2.685530 6.312811 6.364413 7.333088 6.875517 4.842666 4.107982 8.638921 8.294138 7.328602 9.081894 5.061125 2.716492 1.103103 9.451664 8.817316 6.819949 8.403780 7.045828 10.162767 4.949588 0.000000 4.224681 2.052637 3.769973 6.281135 6.917456 7.054295 7.141849 4.750617 4.472307 8.437615 8.542074 6.724496 9.117215 5.709022 3.298952 1.098701 9.114454 9.228030 6.240258 7.743888 6.236726 10.210533 5.866622 1.818408 0.000000 4.730830 2.134202 2.684147 6.310433 6.360966 7.330975 6.871955 4.841582 4.106723 8.635726 8.289678 7.328252 9.077595 5.058711 2.716820 1.103101 9.448722 8.812295 7.047718 8.403457 6.818737 10.157988 4.947432 1.795873 1.818362 0.000000 C11H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:12,16,13,10,11,14,6,9,7,8,15,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26O1OO1NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4;s4s5;s1s4;s8;s6;s7;s6;s10s11;s5s9;s2s3s9;s2;s10;s11;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1386082 0.3470945 0.2668989 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= 6786 NPrTT= 35346 LenC2= 6167 LenP2D= 20800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.00D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.024759103810 -758.955755722097 0.069003381713 -759.048798824474 -0.093043102376 -756.637012783814 2.411786040660 -759.241228644328 -2.604215860513 -759.220792370775 0.020436273552 -759.278252315095 -0.057459944320 -759.385598195573 -0.107345880478 -759.392081701704 -0.006483506131 -759.394048290889 -0.001966589185 -759.394264589273 -0.000216298385 -759.394285548736 -0.000020959463 -759.394287460501 -0.000001911765 -759.394256070719 0.000031389783 -759.394256139045 -0.000000068327 -759.394256193795 -0.000000054749 -759.394256280125 -0.000000086331 -759.394256298384 -0.000000018259 -759.394256299145 -0.000000000761 -759.394256299351 -0.000000000206 -759.394256299357 -0.000000000006 -759.394256299353 0.000000000004 -759.394256299 22 7.559173621621e+02 -3.874547833852e+03 1.308585012119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662840. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 7.70D+02 1.97D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 3.00D+02 2.50D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.42D+00 1.06D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 1.65D-03 4.07D-03. 63 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 4.18D-07 6.08D-05. 15 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 1.98D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 1.70D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.010 2.874 162.322 0.089 0.003 64.379 475.581 17.260 408.850 0.299 0.076 99.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1249.200S 2017-11-25T04:33:58.000+01:00 -18.79792 -18.75289 -18.74741 -14.10268 -14.00993 -10.02761 -10.02407 -10.01058 -9.99725 -9.95585 -9.95205 -9.94175 -9.94148 -9.94066 -9.93390 -9.91215 -1.00044 -0.97626 -0.92982 -0.91790 -0.86441 -0.78068 -0.74584 -0.72940 -0.66689 -0.64890 -0.62123 -0.61760 -0.57499 -0.54114 -0.50950 -0.49535 -0.47459 -0.45176 -0.44610 -0.43966 -0.41797 -0.41497 -0.39991 -0.39602 -0.38221 -0.37995 -0.37120 -0.36231 -0.35948 -0.35396 -0.34819 -0.34371 -0.32360 -0.29699 -0.29526 -0.26200 -0.24624 -0.23294 -0.22288 -0.21739 -0.20508 -0.11265 -0.09187 -0.04939 -0.03060 0.03987 0.05237 0.05844 0.08432 0.08961 0.09782 0.10031 0.10275 0.10907 0.12204 0.13704 0.14749 0.15970 0.16288 0.16785 0.18137 0.18138 0.18639 0.20104 0.21216 0.21280 0.22311 0.23047 0.23478 0.24871 0.25023 0.25844 0.26936 0.28766 0.28971 0.29364 0.30019 0.31146 0.31258 0.31994 0.32398 0.32923 0.33964 0.34726 0.35018 0.35293 0.36854 0.37586 0.38025 0.39235 0.40152 0.41457 0.42649 0.44501 0.45853 0.45978 0.49221 0.49279 0.50829 0.52241 0.53798 0.55447 0.55718 0.57469 0.58860 0.59996 0.63068 0.65004 0.68230 0.68308 0.70858 0.71839 0.75344 0.76387 0.78114 0.80070 0.82797 0.83420 0.85161 0.85993 0.87294 0.90182 0.90967 0.92988 0.93907 0.96881 0.97126 0.97784 1.02469 1.05180 1.05713 1.07320 1.08707 1.09025 1.09882 1.13376 1.14670 1.17494 1.22490 1.23859 1.29748 1.37711 1.37874 1.40714 1.51195 1.65514 1.73823 1.76435 22.26781 22.36030 22.44711 22.51251 22.52278 22.55566 22.59547 22.60693 22.63591 22.69860 22.71240 31.45032 31.55508 41.51936 41.56404 41.56998 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.196660 -0.243375 -0.274322 -0.300335 -0.030559 0.413851 0.142513 0.172568 0.026949 -0.370747 -0.291672 -0.724179 -0.149275 -0.382530 0.198144 -0.505510 0.239216 0.277680 0.268878 0.206890 0.269218 0.250740 0.287481 0.239764 0.235472 0.239799 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 N N C C C C C C C C C C C -0.196660 -0.243375 -0.274322 -0.300335 -0.030559 0.413851 0.142513 0.172568 0.026949 -0.131530 -0.013992 0.020807 0.101465 -0.095050 0.198144 0.209526 0.00000 1.86226788e+00 8.90114652e-01 8.26734651e-04 2.42010405e+02 2.87408659e+00 1.62322487e+02 8.85737445e-02 2.89307843e-03 6.43786172e+01 -43.3795 -0.0006 -0.0004 0.0005 2.0900 5.5284 9.4195 21.3115 57.4316 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.3626 21.0287 57.4211 102.4191 123.9278 136.5047 184.5320 241.7064 261.9725 268.5695 289.5824 293.2111 341.4064 354.8082 418.8986 453.5873 472.3262 477.1736 524.2261 559.0848 582.1722 620.1315 663.4784 673.6719 732.8463 738.2286 778.2117 785.8696 808.1696 817.7869 900.4235 915.0457 959.0224 979.4568 996.8251 998.5825 1036.2740 1046.0498 1083.2263 1102.2423 1110.7865 1146.1487 1163.3599 1225.0731 1237.0742 1271.8720 1284.4225 1332.5848 1377.8054 1408.6148 1417.6648 1421.5268 1448.7222 1450.5729 1456.3581 1461.2851 1485.6276 1510.4223 1576.9291 1586.4586 1625.9252 1670.9503 3002.8961 3007.7709 3103.4362 3103.7731 3108.4682 3150.5063 3155.0679 3157.7495 3179.2551 3199.2362 6.2705 5.1190 4.9708 1.1212 4.2835 3.6269 3.4062 4.1671 4.7817 1.1019 7.1571 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