Gaussian 09 GINC-KIMIK2068 CBGUSER 000292230 EM64L-G09RevD.01 10-Apr-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 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26OOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20621.inp" -scrdir="/scratch/" chk=000292230.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 000292230 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 5 11 6 12 7 8 7 9 8 10 10 9 15 16 13 17 18 14 19 20 21 22 23 24 25 26 1.3432 1.4824 1.3432 1.4824 1.2132 1.2132 1.5368 1.3577 1.5368 1.3577 1.4499 1.4499 1.0944 1.0944 1.5118 1.1037 1.1037 1.5118 1.1037 1.1037 1.0975 1.0994 1.0994 1.0975 1.0994 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 7 2 2 8 3 3 5 4 4 6 5 5 8 6 6 7 1 1 1 13 13 17 2 2 2 14 14 19 11 11 11 21 21 22 12 12 12 24 24 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 7 9 9 8 10 10 5 10 10 6 9 9 8 15 15 7 16 16 13 17 18 17 18 18 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 120.2608 120.2607 122.7888 115.7714 121.4398 122.7888 115.7715 121.4398 120.262 124.6876 115.0505 120.2619 124.6876 115.0505 123.5097 120.6436 115.8468 123.5097 120.6435 115.8467 102.0712 108.054 108.0504 113.8744 113.8735 110.2954 102.0713 108.0537 108.0507 113.8744 113.8736 110.2954 110.9782 111.6563 111.6578 107.8595 107.8603 106.6107 110.9783 111.6562 111.6579 107.8595 107.8603 106.6107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 12 12 6 6 6 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 3 3 5 5 4 4 6 6 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 11 11 11 6 6 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 9 13 17 18 8 10 14 19 20 3 10 3 10 8 15 8 15 4 9 4 9 7 16 7 16 6 16 6 16 5 15 5 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -0.0091 179.9952 -179.986 -59.6529 59.6834 -0.0104 179.9957 -179.9859 -59.6529 59.6833 -0.0111 179.991 179.9844 -0.0136 -179.9908 0.0075 0.0135 -179.9883 -0.0066 179.9957 179.9869 -0.0108 -179.9956 0.0046 0.0105 -179.9893 -179.9965 0.0034 0.0014 -179.9988 -179.999 0.0027 -0.0014 -179.9997 -179.9833 -59.6091 59.6404 63.8344 -175.7914 -56.5419 -63.8057 56.5686 175.8181 -179.9825 -59.6083 59.6411 63.8354 -175.7903 -56.5409 -63.8045 56.5697 175.8191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 156 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= 5886 NPrTT= 30220 LenC2= 5273 LenP2D= 17817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.89D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00602 0.00602 0.00609 0.00609 0.00760 0.00785 0.00859 0.01488 0.01568 0.01602 0.02056 0.02132 0.02148 0.02443 0.02443 0.05417 0.05553 0.05586 0.05586 0.05669 0.05678 0.05885 0.05885 0.10891 0.10973 0.13337 0.13337 0.15947 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16053 0.19450 0.21894 0.22609 0.23897 0.24115 0.25000 0.25000 0.25000 0.25188 0.26158 0.27307 0.28346 0.31167 0.31353 0.33209 0.33276 0.33277 0.33277 0.33742 0.33751 0.33752 0.33752 0.33819 0.33955 0.34032 0.34301 0.34305 0.34347 0.36542 0.38033 0.44809 0.50324 0.56028 0.56484 0.59759 0.77781 0.98462 RFO step: Lambda=-3.91851615D-05 EMin= 6.02351102D-03 1 2 3 0.00158768 0.00000812 0.00000000 0.00000274 0.00000144 0.00000144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.59483 2.84506 2.59483 2.84506 2.41522 2.41522 2.88547 2.61063 2.88547 2.61063 2.74860 2.74860 2.06786 2.06786 2.88057 2.08304 2.08304 2.88057 2.08304 2.08304 2.08874 2.08578 2.08578 2.08874 2.08578 2.08578 2.17110 2.17110 2.14366 2.04068 2.09885 2.14366 2.04068 2.09885 2.11678 2.13097 2.03544 2.11678 2.13097 2.03544 2.14890 2.09517 2.03912 2.14890 2.09517 2.03912 1.83490 1.89687 1.89686 1.97015 1.97014 1.89205 1.83490 1.89687 1.89686 1.97015 1.97014 1.89205 1.90690 1.93845 1.93848 1.89242 1.89243 1.89403 1.90690 1.93845 1.93848 1.89242 1.89243 1.89403 -0.00014 3.14149 -3.14152 -1.02781 1.02798 -0.00016 3.14147 -3.14153 -1.02782 1.02796 -0.00006 -3.14158 3.14149 -0.00003 -3.14158 0.00000 0.00005 -3.14155 -0.00004 -3.14157 3.14152 -0.00002 -3.14158 0.00001 0.00004 -3.14155 -3.14154 0.00006 -0.00002 3.14157 -3.14157 0.00004 -0.00003 3.14157 -3.14143 -1.05466 1.05496 1.07679 -3.11962 -1.01000 -1.07649 1.01028 3.11991 -3.14142 -1.05465 1.05498 1.07680 -3.11961 -1.00999 -1.07647 1.01030 3.11992 -0.00063 -0.00081 -0.00063 -0.00081 0.00080 0.00080 -0.00141 0.00030 -0.00141 0.00030 -0.00050 -0.00050 -0.00039 -0.00039 0.00013 0.00014 0.00014 0.00013 0.00014 0.00014 0.00007 -0.00029 -0.00029 0.00007 -0.00029 -0.00029 0.00035 0.00035 0.00072 -0.00037 -0.00035 0.00072 -0.00037 -0.00035 -0.00038 -0.00029 0.00067 -0.00038 -0.00029 0.00067 -0.00032 0.00021 0.00012 -0.00032 0.00021 0.00012 0.00031 -0.00010 -0.00010 0.00004 0.00004 -0.00019 0.00031 -0.00010 -0.00010 0.00004 0.00004 -0.00019 0.00017 0.00005 0.00005 -0.00012 -0.00012 -0.00004 0.00017 0.00005 0.00005 -0.00012 -0.00012 -0.00004 0.00000 0.00000 0.00000 0.00017 -0.00017 0.00000 0.00000 0.00000 0.00017 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00009 -0.00010 -0.00009 0.00009 0.00009 0.00010 0.00000 -0.00001 0.00001 -0.00009 -0.00010 -0.00009 0.00009 0.00009 0.00010 -0.00078 -0.00032 -0.00078 -0.00032 0.00129 0.00129 -0.00247 -0.00097 -0.00247 -0.00097 -0.00169 -0.00169 -0.00006 -0.00006 -0.00028 -0.00008 -0.00008 -0.00028 -0.00008 -0.00008 -0.00019 -0.00017 -0.00017 -0.00019 -0.00017 -0.00017 -0.00060 -0.00060 0.00164 -0.00161 -0.00003 0.00164 -0.00161 -0.00003 0.00020 -0.00227 0.00206 0.00020 -0.00227 0.00206 -0.00203 0.00049 0.00153 -0.00203 0.00049 0.00153 -0.00052 0.00153 0.00153 0.00003 0.00003 -0.00233 -0.00052 0.00153 0.00153 0.00003 0.00003 -0.00233 -0.00216 0.00041 0.00040 0.00012 0.00012 0.00113 -0.00216 0.00041 0.00040 0.00012 0.00012 0.00113 0.00000 -0.00001 -0.00003 0.00051 -0.00056 0.00000 -0.00001 -0.00003 0.00051 -0.00057 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00100 0.00098 -0.00156 -0.00255 -0.00057 0.00153 0.00054 0.00252 -0.00001 -0.00100 0.00098 -0.00156 -0.00255 -0.00057 0.00153 0.00054 0.00252 -0.00051 -0.00251 -0.00051 -0.00251 0.00119 0.00119 -0.00467 0.00171 -0.00467 0.00171 -0.00030 -0.00030 -0.00132 -0.00132 0.00083 0.00059 0.00059 0.00083 0.00059 0.00059 0.00049 -0.00085 -0.00085 0.00049 -0.00085 -0.00085 0.00118 0.00118 0.00135 0.00012 -0.00146 0.00135 0.00012 -0.00146 -0.00221 0.00016 0.00204 -0.00221 0.00016 0.00204 -0.00058 0.00087 -0.00029 -0.00058 0.00087 -0.00029 0.00311 -0.00120 -0.00117 0.00062 0.00063 -0.00198 0.00311 -0.00120 -0.00117 0.00061 0.00063 -0.00198 0.00237 0.00002 0.00001 -0.00089 -0.00090 -0.00068 0.00237 0.00002 0.00001 -0.00089 -0.00090 -0.00068 0.00005 0.00006 0.00013 0.00197 -0.00173 0.00006 0.00008 0.00015 0.00198 -0.00172 0.00027 -0.00017 0.00026 -0.00018 -0.00002 -0.00001 -0.00001 0.00000 0.00020 -0.00014 0.00018 -0.00016 -0.00004 -0.00004 -0.00002 -0.00002 -0.00024 -0.00025 0.00019 0.00018 -0.00017 -0.00018 0.00018 0.00017 -0.00007 0.00036 -0.00048 -0.00089 -0.00047 -0.00131 0.00079 0.00122 0.00037 -0.00007 0.00035 -0.00049 -0.00089 -0.00047 -0.00131 0.00079 0.00121 0.00037 -0.00129 -0.00283 -0.00129 -0.00283 0.00248 0.00248 -0.00714 0.00074 -0.00714 0.00074 -0.00200 -0.00200 -0.00139 -0.00139 0.00056 0.00051 0.00051 0.00056 0.00051 0.00051 0.00031 -0.00102 -0.00102 0.00031 -0.00102 -0.00102 0.00058 0.00058 0.00299 -0.00149 -0.00150 0.00299 -0.00149 -0.00150 -0.00200 -0.00210 0.00411 -0.00200 -0.00210 0.00411 -0.00261 0.00137 0.00124 -0.00261 0.00137 0.00124 0.00258 0.00033 0.00036 0.00064 0.00065 -0.00432 0.00258 0.00033 0.00036 0.00064 0.00065 -0.00432 0.00021 0.00042 0.00041 -0.00077 -0.00078 0.00045 0.00021 0.00042 0.00041 -0.00077 -0.00078 0.00045 0.00005 0.00005 0.00011 0.00248 -0.00229 0.00006 0.00007 0.00012 0.00249 -0.00228 0.00027 -0.00015 0.00027 -0.00015 -0.00003 -0.00002 -0.00003 -0.00002 0.00021 -0.00013 0.00019 -0.00014 -0.00005 -0.00004 -0.00004 -0.00003 -0.00024 -0.00025 0.00018 0.00018 -0.00017 -0.00018 0.00018 0.00016 -0.00008 -0.00065 0.00049 -0.00245 -0.00301 -0.00187 0.00232 0.00175 0.00289 -0.00009 -0.00065 0.00049 -0.00245 -0.00302 -0.00188 0.00232 0.00175 0.00289 2.59354 2.84223 2.59354 2.84223 2.41770 2.41770 2.87833 2.61137 2.87833 2.61137 2.74661 2.74661 2.06647 2.06647 2.88113 2.08355 2.08355 2.88113 2.08355 2.08355 2.08904 2.08476 2.08476 2.08904 2.08476 2.08476 2.17168 2.17168 2.14664 2.03919 2.09736 2.14664 2.03919 2.09736 2.11478 2.12887 2.03954 2.11478 2.12887 2.03954 2.14629 2.09654 2.04036 2.14629 2.09654 2.04036 1.83748 1.89720 1.89722 1.97079 1.97079 1.88773 1.83748 1.89720 1.89722 1.97079 1.97079 1.88773 1.90710 1.93887 1.93889 1.89164 1.89165 1.89448 1.90710 1.93887 1.93889 1.89164 1.89165 1.89448 -0.00010 3.14154 -3.14141 -1.02533 1.02568 -0.00010 3.14154 -3.14141 -1.02533 1.02568 0.00020 3.14145 -3.14143 -0.00018 3.14158 -0.00002 0.00003 -3.14157 0.00017 3.14148 -3.14147 -0.00016 3.14155 -0.00003 0.00000 -3.14158 3.14141 -0.00019 0.00016 -3.14144 3.14145 -0.00014 0.00014 -3.14145 -3.14151 -1.05531 1.05546 1.07435 -3.12264 -1.01187 -1.07416 1.01204 3.12280 -3.14150 -1.05530 1.05546 1.07436 -3.12263 -1.01187 -1.07416 1.01205 3.12281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001412 0.000326 0.005961 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.079023e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 5 11 6 12 7 8 7 9 8 10 10 9 15 16 13 17 18 14 19 20 21 22 23 24 25 26 1.3731 1.5055 1.3731 1.5055 1.2781 1.2781 1.5269 1.3815 1.5269 1.3815 1.4545 1.4545 1.0943 1.0943 1.5243 1.1023 1.1023 1.5243 1.1023 1.1023 1.1053 1.1037 1.1037 1.1053 1.1037 1.1037 -DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = -0.0014|-DE/DX = 0.0003|-DE/DX = -0.0014|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 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 5 6 1 1 7 2 2 8 3 3 5 4 4 6 5 5 8 6 6 7 1 1 1 13 13 17 2 2 2 14 14 19 11 11 11 21 21 22 12 12 12 24 24 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 7 9 9 8 10 10 5 10 10 6 9 9 8 15 15 7 16 16 13 17 18 17 18 18 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 124.3947 124.3946 122.8225 116.9221 120.2554 122.8225 116.9222 120.2554 121.2825 122.0956 116.6219 121.2825 122.0956 116.6219 123.1227 120.0446 116.8327 123.1227 120.0446 116.8327 105.1321 108.6828 108.682 112.881 112.8805 108.4066 105.1321 108.6828 108.682 112.881 112.8805 108.4066 109.2571 111.0652 111.0666 108.4276 108.428 108.52 109.2571 111.0651 111.0666 108.4276 108.4281 108.52 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 11 11 5 5 5 12 12 6 6 6 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 3 3 5 5 4 4 6 6 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 11 11 11 6 6 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 9 13 17 18 8 10 14 19 20 3 10 3 10 8 15 8 15 4 9 4 9 7 16 7 16 6 16 6 16 5 15 5 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -0.0082 179.9941 -179.9957 -58.8892 58.8987 -0.0091 179.9929 -179.9966 -58.89 58.8979 -0.0037 180.0007 -180.006 -0.0016 180.0009 0.0001 0.0031 -179.9977 -0.0021 180.0011 -180.0042 -0.0009 180.0005 0.0004 0.0024 -179.9977 180.0033 0.0033 -0.0011 -180.0011 180.0014 0.0022 -0.0019 -180.0011 -179.9906 -60.4276 60.4449 61.6956 -178.7413 -57.8688 -61.678 57.885 178.7575 -179.9899 -60.4269 60.4456 61.6963 -178.7407 -57.8682 -61.6773 57.8857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26OOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.547164 0.000000 2.876774 4.649032 0.000000 4.649033 2.876773 5.385873 0.000000 1.343244 4.204377 2.390146 3.589790 0.000000 4.204377 1.343244 3.589790 2.390146 2.862018 0.000000 2.530194 3.656348 1.213198 4.173394 1.536802 2.473673 0.000000 3.656348 2.530194 4.173393 1.213198 2.473673 1.536802 2.961501 0.000000 2.287657 3.775022 3.609187 2.361407 1.357670 2.520111 2.526191 1.449916 0.000000 3.775022 2.287657 2.361406 3.609186 2.520111 1.357669 1.449916 2.526190 2.863093 0.000000 1.482357 6.447971 2.612343 6.005638 2.451231 5.145410 2.922527 4.922630 3.667473 4.363083 0.000000 6.447969 1.482357 6.005637 2.612339 5.145408 2.451230 4.922629 2.922525 4.363081 3.667472 7.535010 0.000000 2.328169 7.785308 4.117933 6.942069 3.618023 6.453786 4.385528 5.983166 4.590594 5.802669 1.511836 8.760616 0.000000 7.785308 2.328171 6.942071 4.117930 6.453787 3.618024 5.983167 4.385526 5.802669 4.590596 8.760619 1.511837 10.064381 0.000000 2.513845 4.671417 4.517575 2.617514 2.134417 3.506548 3.529538 2.164174 1.094432 3.956881 3.995824 5.017729 4.581501 6.512430 0.000000 4.671417 2.513845 2.617513 4.517574 3.506547 2.134416 2.164173 3.529537 3.956881 1.094432 5.017732 3.995824 6.512431 4.581504 5.050948 0.000000 2.104662 6.386060 2.336348 6.234796 2.733788 5.142793 2.842103 5.112195 3.994228 4.239291 1.103694 7.549503 2.203286 8.695675 4.454421 4.768780 0.000000 2.104618 6.386550 2.336418 6.235011 2.733938 5.143208 2.842359 5.112452 3.994342 4.239678 1.103699 7.550022 2.203279 8.696315 4.454393 4.769182 1.811448 0.000000 6.386073 2.104659 6.234813 2.336333 5.142812 2.733783 5.112209 2.842107 4.239313 3.994224 7.549515 1.103695 8.695682 2.203287 4.768808 4.454410 7.507964 7.723855 0.000000 6.386530 2.104622 6.234989 2.336423 5.143183 2.733941 5.112435 2.842348 4.239648 3.994342 7.550008 1.103699 8.696299 2.203280 4.769147 4.454403 7.723829 7.508878 1.811448 0.000000 3.320803 8.609372 4.558442 7.967931 4.534284 7.300640 5.065335 6.963557 5.607344 6.513052 2.162949 9.668160 1.097542 10.918095 5.663143 7.102700 2.585740 2.585550 9.638526 9.639105 0.000000 2.570732 8.008263 4.669750 6.931897 3.857572 6.676051 4.795099 6.061908 4.649568 6.150990 2.172790 8.889512 1.099377 10.236948 4.487410 6.926283 3.115960 2.552636 8.869221 8.687993 1.775761 0.000000 2.571023 8.008087 4.669716 6.932040 3.857698 6.675952 4.795059 6.061990 4.649787 6.150866 2.172802 8.889338 1.099368 10.236646 4.487819 6.926098 2.552509 3.115974 8.687201 8.869771 1.775763 1.763023 0.000000 8.609371 3.320805 7.967932 4.558439 7.300640 4.534284 6.963558 5.065334 6.513051 5.607345 9.668162 2.162951 10.918094 1.097542 7.102698 5.663146 9.638521 9.639117 2.585749 2.585545 11.812155 11.043900 11.043645 0.000000 8.008243 2.570726 6.931869 4.669751 6.676027 3.857567 6.061886 4.795090 6.150967 4.649560 8.889496 2.172789 10.236931 1.099377 6.926259 4.487409 8.869193 8.687989 3.115960 2.552642 11.043886 10.373454 10.521843 1.775760 0.000000 8.008109 2.571032 6.932072 4.669708 6.675978 3.857705 6.062017 4.795067 6.150889 4.649800 8.889363 2.172804 10.236666 1.099368 6.926122 4.487828 8.687216 8.869811 2.552505 3.115976 11.043665 10.521878 10.372755 1.775762 1.763023 0.000000 1.9386939 0.3202523 0.2767887 -10.00402 -9.99073 -9.99070 -9.95816 -9.95816 -9.90929 -9.90927 -9.89162 -9.89162 -1.01773 -1.01553 -0.99003 -0.98899 -0.78071 -0.73755 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1.13231 0.85932 0.94858 0.89227 1.00036 1.18458 1.26076 0.13844 0.35117 0.44443 1.13231 0.85932 0.94858 0.89227 1.00036 1.18458 1.26076 0.13844 0.35117 0.44443 1.13243 0.85921 0.97209 0.85045 1.23493 1.20897 0.96554 0.30725 0.30749 0.35312 1.13243 0.85921 0.97209 0.85045 1.23493 1.20897 0.96554 0.30725 0.30749 0.35312 1.17449 0.81379 0.78581 0.31516 0.80905 0.95573 0.76439 -0.05864 -0.02972 0.19256 1.17449 0.81379 0.78581 0.31516 0.80905 0.95573 0.76439 -0.05864 -0.02972 0.19256 1.17450 0.81385 0.79300 0.30344 0.93106 0.87485 0.72372 0.03171 0.06187 0.17500 1.17450 0.81385 0.79300 0.30344 0.93106 0.87485 0.72372 0.03171 0.06187 0.17500 1.17424 0.81402 0.74212 0.56212 0.89688 0.94556 0.82873 0.10936 0.16011 0.25525 1.17424 0.81402 0.74212 0.56212 0.89688 0.94556 0.82873 0.10936 0.16011 0.25525 1.17444 0.81411 0.75523 0.61228 0.76101 0.83284 0.98329 0.02181 0.06458 0.21402 1.17444 0.81411 0.75523 0.61228 0.76101 0.83284 0.98329 0.02181 0.06458 0.21402 1.17419 0.81429 0.72519 0.68603 0.88938 0.90868 0.93655 0.14754 0.18925 0.22673 1.17419 0.81429 0.72519 0.68603 0.88938 0.90868 0.93655 0.14754 0.18925 0.22673 0.50555 0.21906 0.50555 0.21906 0.51253 0.24955 0.51253 0.24954 0.51253 0.24954 0.51253 0.24954 0.51004 0.27480 0.51016 0.25844 0.51017 0.25844 0.51004 0.27480 0.51016 0.25844 0.51017 0.25844 0.0000 0.0000 0.0013 0.0013 -65.0315 -92.4257 -80.7037 3.5747 0.0001 -0.0005 14.3554 -13.0387 -1.3167 3.5747 0.0001 -0.0005 -0.0032 0.0254 -94.1958 -0.0021 0.0061 -25.2896 -0.0012 0.0070 -35.9548 1.3844 -3754.6709 -738.4063 -177.3994 -55.8415 -0.0141 51.1439 -0.0115 -0.0122 -0.0115 -871.2635 -719.5313 -144.3568 -0.0076 -0.0001 -8.8176 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26OOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.646385 0.000000 2.935512 4.739927 0.000000 4.739927 2.935511 5.503327 0.000000 1.373123 4.273580 2.447793 3.655096 0.000000 4.273580 1.373123 3.655096 2.447793 2.901075 0.000000 2.547529 3.714075 1.278081 4.225309 1.526925 2.494001 0.000000 3.714075 2.547529 4.225309 1.278081 2.494001 1.526925 2.947346 0.000000 2.347717 3.816660 3.681932 2.392596 1.381487 2.537213 2.523033 1.454498 0.000000 3.816660 2.347717 2.392596 3.681932 2.537213 1.381487 1.454498 2.523033 2.876747 0.000000 1.505543 6.634260 2.762775 6.152204 2.547100 5.297135 3.051515 5.036955 3.773390 4.498733 0.000000 6.634259 1.505543 6.152204 2.762772 5.297133 2.547100 5.036954 3.051513 4.498731 3.773390 7.789638 0.000000 2.405914 7.979741 4.281238 7.094939 3.736485 6.615939 4.523036 6.116324 4.719474 5.948803 1.524333 9.029921 0.000000 7.979740 2.405914 7.094939 4.281235 6.615938 3.736485 6.116324 4.523034 5.948801 4.719474 9.029922 1.524333 10.346385 0.000000 2.566079 4.709672 4.588364 2.629670 2.149339 3.523266 3.523995 2.179410 1.094262 3.970563 4.071388 5.156352 4.687404 6.661608 0.000000 4.709673 2.566080 2.629670 4.588364 3.523267 2.149339 2.179411 3.523995 3.970563 1.094262 5.156354 4.071388 6.661610 4.687405 5.064572 0.000000 2.131883 6.606286 2.490756 6.417697 2.844486 5.325797 2.996459 5.254693 4.123446 4.402524 1.102298 7.833943 2.201202 8.995830 4.552728 4.934056 0.000000 2.131874 6.606377 2.490613 6.417798 2.844533 5.325884 2.996466 5.254794 4.123523 4.402565 1.102298 7.834095 2.201197 8.995974 4.552801 4.934069 1.788143 0.000000 6.606293 2.131883 6.417699 2.490770 5.325803 2.844490 5.254694 2.996474 4.402538 4.123443 7.833950 1.102298 8.995835 2.201203 4.934073 4.552720 7.829135 8.030908 0.000000 6.606366 2.131874 6.417794 2.490593 5.325873 2.844527 5.254790 2.996447 4.402546 4.123525 7.834086 1.102299 8.995965 2.201197 4.934047 4.552809 8.030892 7.829460 1.788143 0.000000 3.382465 8.791131 4.694164 8.117410 4.637284 7.449022 5.188552 7.085659 5.727837 6.641832 2.157932 9.923042 1.105313 11.184201 5.768178 7.234452 2.546746 2.546627 9.926982 9.927112 0.000000 2.655268 8.194198 4.820979 7.082067 3.973847 6.831630 4.919101 6.196800 4.780997 6.287632 2.179752 9.156582 1.103748 10.514788 4.603149 7.063305 3.115222 2.549682 9.165206 8.988844 1.792000 0.000000 2.655437 8.194260 4.821063 7.082186 3.973962 6.831702 4.919175 6.196902 4.781129 6.287698 2.179768 9.156616 1.103747 10.514813 4.603315 7.063359 2.549611 3.115232 8.988749 9.165360 1.792005 1.791771 0.000000 8.791129 3.382465 8.117411 4.694160 7.449021 4.637283 7.085659 5.188550 6.641830 5.727837 9.923042 2.157932 11.184200 1.105313 7.234449 5.768179 9.926978 9.927118 2.546751 2.546622 12.065173 11.306101 11.306141 0.000000 8.194185 2.655261 7.082057 4.820967 6.831617 3.973837 6.196792 4.919086 6.287616 4.780991 9.156570 2.179751 10.514777 1.103748 7.063287 4.603148 9.165187 8.988840 3.115221 2.549684 11.306092 10.644241 10.794010 1.792000 0.000000 8.194273 2.655444 7.082199 4.821070 6.831714 3.973971 6.196912 4.919188 6.287712 4.781136 9.156632 2.179769 10.514826 1.103747 7.063374 4.603319 8.988759 9.165384 2.549609 3.115233 11.306154 10.794034 10.644297 1.792005 1.791771 0.000000 1.8767456 0.3041351 0.2634843 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= 160 160 160 160 160 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 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= 5886 NPrTT= 30220 LenC2= 5233 LenP2D= 17551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.06D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.920490524827 -688.015878962697 -0.095388437869 -688.091160298919 -0.075281336222 -687.687646081920 0.403514216998 -688.202808926923 -0.515162845002 -688.234985864428 -0.032176937505 -688.235805755024 -0.000819890595 -688.235968143786 -0.000162388763 -688.235978671882 -0.000010528096 -688.236059442274 -0.000080770392 -688.236059505704 -0.000000063430 -688.236059567773 -0.000000062069 -688.236059630603 -0.000000062830 -688.236059692994 -0.000000062391 -688.236059698329 -0.000000005336 -688.236059698820 -0.000000000490 -688.236059698851 -0.000000000031 -688.236059698850 0.000000000001 -688.236059699 18 6.860129784714e+02 -3.360426582949e+03 1.110844380008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60087647e-06 -7.85824111e-07 5.21954333e-04 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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010902660 -0.000174926 0.000001527 0.010902941 0.000175043 0.000002872 -0.052431595 0.070930561 -0.000008366 0.052430631 -0.070929854 -0.000014768 0.011620309 0.007959753 0.000000013 -0.011620239 -0.007960534 -0.000003585 0.052270819 -0.067965410 0.000005547 -0.052270212 0.067964466 0.000009724 0.015798862 -0.018624410 -0.000003768 -0.015799034 0.018625180 -0.000000658 -0.008852332 -0.005863995 -0.000007182 0.008852950 0.005864043 -0.000004118 -0.010755806 -0.001074833 0.000000150 0.010755268 0.001074932 -0.000000169 -0.001413993 0.000462504 0.000003510 0.001413994 -0.000462462 0.000002306 -0.004022819 0.001663697 -0.002976109 -0.004022908 0.001665389 0.002981456 0.004023388 -0.001663395 -0.002976871 0.004022493 -0.001665497 0.002980876 -0.003890288 0.003528929 0.000001097 0.001228638 -0.000036385 -0.003820825 0.001229682 -0.000039362 0.003823867 0.003890300 -0.003529148 0.000000453 -0.001228633 0.000036958 -0.003820792 -0.001229756 0.000038756 0.003823812 0.070930561 0.020501805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.255654117100 -688.255534516040 0.000119601060 -688.255677377720 -0.000142861680 -688.255834447207 -0.000157069487 -688.255881004898 -0.000046557692 -688.256024276145 -0.000143271247 -688.256023424784 0.000000851361 -688.256024504246 -0.000001079462 -688.256024544899 -0.000000040653 -688.256024572889 -0.000000027989 -688.256024574481 -0.000000001593 -688.256024574711 -0.000000000230 -688.256024574755 -0.000000000043 -688.256024574795 -0.000000000040 -688.256024575 14 6.850516426921e+02 -3.323998103279e+03 1.093291695559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 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 -18.819719 -18.819716 -18.767903 -18.767901 -10.006716 -10.006688 -10.001068 -10.001040 -9.963471 -9.963470 -9.919048 -9.919030 -9.898474 -9.898474 -0.996191 -0.994441 -0.954689 -0.954648 -0.779472 -0.733571 -0.705190 -0.680109 -0.636217 -0.594809 -0.573143 -0.570001 -0.530858 -0.488324 -0.474080 -0.465649 -0.441639 -0.437715 -0.408663 -0.396897 -0.395098 -0.383788 -0.377278 -0.366219 -0.360953 -0.352997 -0.350509 -0.345952 -0.341491 -0.336423 -0.312414 -0.307768 -0.307273 -0.305771 -0.230942 -0.217700 -0.217629 -0.214311 -0.149792 -0.043332 -0.029456 0.031259 0.031507 0.078420 0.081049 0.082821 0.107092 0.109485 0.119719 0.135109 0.142891 0.156941 0.159764 0.160133 0.161238 0.164487 0.182731 0.184158 0.187347 0.187860 0.188912 0.199789 0.215398 0.230876 0.246829 0.255607 0.262485 0.265374 0.265450 0.266437 0.279564 0.299797 0.301652 0.303592 0.315111 0.324926 0.329843 0.338702 0.350804 0.364765 0.373652 0.380702 0.391368 0.402129 0.406453 0.411300 0.424023 0.458620 0.459070 0.478563 0.501437 0.506036 0.522100 0.545234 0.558942 0.559571 0.577483 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0.24891 0.51239 0.24892 0.51239 0.24891 0.50624 0.27938 0.50825 0.26063 0.50825 0.26063 0.50624 0.27938 0.50825 0.26063 0.50825 0.26063 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 O C C C C C C C C C C H H H H H H H H H H H H -0.242206 -0.242205 -0.232037 -0.232037 0.291966 0.291966 0.119388 0.119388 -0.462576 -0.462576 -0.228163 -0.228163 -0.678495 -0.678495 0.278101 0.278101 0.238688 0.238701 0.238688 0.238701 0.214381 0.231128 0.231123 0.214381 0.231128 0.231123 0.00000 -1.58965251e-06 -1.32583438e-06 2.67330302e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0007 0.0007 -60.4324 -93.6757 -81.1620 4.1227 0.0004 -0.0008 17.9909 -15.2523 -2.7386 4.1227 0.0004 -0.0008 -0.0030 0.0258 -94.7574 -0.0022 0.0056 -23.5124 -0.0010 0.0068 -36.4547 1.6029 -3807.6680 -768.1820 -178.6091 -73.4412 -0.0107 56.4324 -0.0163 -0.0093 -0.0140 -914.6991 -753.2606 -148.4273 -0.0103 0.0022 -8.0966 0 -688.2560246 4.641E-9 7.065E-4 13.3758301,-11.3397209,-2.0361092,3.0651337,0.0002689,-0.0006265 C01 [X(C10H12O4)] -0.0000016 -0.0000013 0.0002673 @ 0.000263110 0.000639363 0.000001392 -0.000263123 -0.000639305 0.000001517 -0.000554471 0.000583459 0.000003414 0.000554340 -0.000583526 0.000002380 -0.000985683 0.002050701 0.000002332 0.000985629 -0.002050646 0.000002493 0.001388594 -0.002583087 -0.000008127 -0.001388619 0.002583072 -0.000005603 0.000455111 -0.001159779 0.000001983 -0.000455047 0.001159713 0.000002080 0.000539513 -0.001460142 -0.000003794 -0.000539400 0.001460138 -0.000004456 0.000043240 -0.000199612 0.000000083 -0.000043240 0.000199618 0.000000184 0.000164851 0.000361417 0.000000322 -0.000164864 -0.000361419 0.000000312 0.000051685 0.000297858 -0.000048083 0.000051126 0.000297027 0.000049344 -0.000051745 -0.000297840 -0.000048008 -0.000051014 -0.000297022 0.000049453 -0.000142910 -0.000077582 0.000000679 -0.000063043 0.000175560 0.000232964 -0.000062371 0.000174984 -0.000233228 0.000142903 0.000077585 0.000000735 0.000063053 -0.000175631 0.000232907 0.000062373 -0.000174905 -0.000233274 184.10459999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26OOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000292230 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26OOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21036.inp" -scrdir="/scratch/" chk=000292230-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 000292230 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.002571 0.000706 0.005375 0.002132 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.520329e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.3987391646 164 384 164 52 52 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26OOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.646385 0.000000 2.935512 4.739927 0.000000 4.739927 2.935511 5.503327 0.000000 1.373123 4.273580 2.447794 3.655096 0.000000 4.273580 1.373123 3.655096 2.447794 2.901076 0.000000 2.547529 3.714075 1.278081 4.225309 1.526926 2.494002 0.000000 3.714075 2.547528 4.225309 1.278081 2.494002 1.526926 2.947346 0.000000 2.347717 3.816659 3.681932 2.392595 1.381487 2.537213 2.523033 1.454497 0.000000 3.816661 2.347716 2.392596 3.681932 2.537214 1.381486 1.454498 2.523033 2.876746 0.000000 1.505544 6.634260 2.762775 6.152204 2.547100 5.297135 3.051515 5.036956 3.773391 4.498734 0.000000 6.634259 1.505544 6.152204 2.762773 5.297134 2.547100 5.036955 3.051513 4.498731 3.773390 7.789638 0.000000 2.405914 7.979740 4.281237 7.094938 3.736484 6.615939 4.523035 6.116324 4.719474 5.948802 1.524333 9.029921 0.000000 7.979739 2.405914 7.094939 4.281235 6.615938 3.736484 6.116324 4.523034 5.948800 4.719474 9.029922 1.524333 10.346384 0.000000 2.566079 4.709672 4.588364 2.629669 2.149339 3.523266 3.523995 2.179410 1.094262 3.970563 4.071388 5.156352 4.687403 6.661607 0.000000 4.709673 2.566079 2.629670 4.588364 3.523267 2.149339 2.179411 3.523995 3.970563 1.094262 5.156354 4.071388 6.661610 4.687404 5.064572 0.000000 2.131884 6.606286 2.490755 6.417697 2.844486 5.325797 2.996459 5.254693 4.123447 4.402525 1.102297 7.833943 2.201202 8.995830 4.552728 4.934056 0.000000 2.131874 6.606377 2.490613 6.417798 2.844533 5.325884 2.996465 5.254793 4.123523 4.402565 1.102298 7.834095 2.201196 8.995974 4.552800 4.934069 1.788142 0.000000 6.606293 2.131884 6.417699 2.490770 5.325804 2.844490 5.254694 2.996474 4.402538 4.123443 7.833950 1.102298 8.995835 2.201202 4.934073 4.552720 7.829135 8.030907 0.000000 6.606366 2.131874 6.417795 2.490593 5.325874 2.844527 5.254791 2.996446 4.402546 4.123525 7.834086 1.102299 8.995965 2.201197 4.934046 4.552809 8.030892 7.829460 1.788143 0.000000 3.382466 8.791131 4.694164 8.117411 4.637284 7.449023 5.188552 7.085660 5.727837 6.641833 2.157932 9.923043 1.105313 11.184201 5.768178 7.234452 2.546746 2.546628 9.926982 9.927112 0.000000 2.655268 8.194197 4.820978 7.082067 3.973846 6.831630 4.919100 6.196800 4.780997 6.287632 2.179752 9.156582 1.103748 10.514787 4.603149 7.063305 3.115222 2.549681 9.165205 8.988844 1.792001 0.000000 2.655437 8.194260 4.821063 7.082186 3.973962 6.831703 4.919175 6.196902 4.781130 6.287699 2.179769 9.156617 1.103747 10.514813 4.603316 7.063360 2.549612 3.115232 8.988750 9.165360 1.792004 1.791771 0.000000 8.791129 3.382466 8.117411 4.694160 7.449022 4.637283 7.085660 5.188550 6.641830 5.727837 9.923043 2.157932 11.184199 1.105313 7.234449 5.768179 9.926979 9.927118 2.546751 2.546622 12.065174 11.306101 11.306141 0.000000 8.194185 2.655261 7.082057 4.820967 6.831618 3.973837 6.196792 4.919086 6.287615 4.780991 9.156571 2.179750 10.514777 1.103748 7.063287 4.603148 9.165187 8.988840 3.115221 2.549685 11.306092 10.644241 10.794011 1.792000 0.000000 8.194273 2.655444 7.082199 4.821070 6.831715 3.973971 6.196912 4.919187 6.287712 4.781136 9.156632 2.179769 10.514825 1.103746 7.063374 4.603319 8.988759 9.165384 2.549608 3.115233 11.306154 10.794033 10.644298 1.792005 1.791770 0.000000 C10H12O4 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26OOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8767456 0.3041351 0.2634843 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= 5886 NPrTT= 30220 LenC2= 5233 LenP2D= 17551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.06D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.937442228075 -688.020288618178 -0.082846390103 -688.076606255262 -0.056317637084 -687.668541915602 0.408064339660 -688.228927415036 -0.560385499434 -688.254072861093 -0.025145446057 -688.255543722550 -0.001470861456 -688.255863865390 -0.000320142841 -688.255880460788 -0.000016595397 -688.256020526743 -0.000140065955 -688.256020043660 0.000000483083 -688.256020563114 -0.000000519454 -688.256020706062 -0.000000142948 -688.256020762076 -0.000000056014 -688.256020774441 -0.000000012364 -688.256020775417 -0.000000000977 -688.256020775485 -0.000000000068 -688.256020775496 -0.000000000011 -688.256020775 18 6.850516656963e+02 -3.323998164804e+03 1.093291739167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790979. 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= 13530 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= 7.19D-15 1.23D-09 XBig12= 1.17D+03 3.13D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 9.67D+02 8.88D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 1.85D+00 2.10D-01. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 1.03D-03 4.25D-03. 54 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 1.52D-07 4.81D-05. 9 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 8.45D-12 3.73D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 1.39D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.891 -28.575 122.016 -0.001 0.004 67.284 548.305 -209.681 322.461 -0.014 0.015 104.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932S 2018-04-10T06:19:21.000+02:00 -18.81972 -18.81971 -18.76790 -18.76790 -10.00672 -10.00669 -10.00107 -10.00104 -9.96347 -9.96347 -9.91905 -9.91903 -9.89847 -9.89847 -0.99619 -0.99444 -0.95469 -0.95465 -0.77947 -0.73357 -0.70519 -0.68011 -0.63622 -0.59481 -0.57314 -0.57000 -0.53086 -0.48832 -0.47408 -0.46565 -0.44164 -0.43771 -0.40866 -0.39690 -0.39510 -0.38379 -0.37728 -0.36622 -0.36095 -0.35300 -0.35051 -0.34595 -0.34149 -0.33642 -0.31241 -0.30777 -0.30727 -0.30577 -0.23094 -0.21770 -0.21763 -0.21431 -0.14979 -0.04333 -0.02946 0.03126 0.03151 0.07842 0.08105 0.08282 0.10709 0.10949 0.11972 0.13511 0.14289 0.15694 0.15976 0.16013 0.16124 0.16449 0.18273 0.18416 0.18735 0.18786 0.18891 0.19979 0.21540 0.23088 0.24683 0.25561 0.26249 0.26537 0.26545 0.26644 0.27956 0.29980 0.30165 0.30359 0.31511 0.32493 0.32984 0.33870 0.35081 0.36476 0.37366 0.38070 0.39137 0.40213 0.40645 0.41130 0.42402 0.45862 0.45907 0.47857 0.50144 0.50604 0.52210 0.54523 0.55894 0.55957 0.57748 0.63760 0.68988 0.72934 0.74594 0.75650 0.77610 0.78933 0.80900 0.82260 0.84875 0.86817 0.86866 0.87785 0.91043 0.91383 0.92530 0.95551 0.99222 0.99263 1.00762 1.02399 1.06503 1.06584 1.07506 1.07842 1.09687 1.09985 1.10169 1.15072 1.17783 1.22954 1.25987 1.27338 1.33812 1.37830 1.65326 1.70100 1.71276 1.82317 22.22784 22.47898 22.49531 22.51276 22.53809 22.54136 22.62096 22.62101 22.68114 22.71694 41.51248 41.52807 41.52970 41.58207 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 O C C C C C C C C C C H H H H H H H H H H H H -0.242209 -0.242209 -0.232035 -0.232035 0.291973 0.291973 0.119378 0.119378 -0.462574 -0.462574 -0.228156 -0.228156 -0.678494 -0.678494 0.278100 0.278100 0.238687 0.238699 0.238687 0.238700 0.214380 0.231127 0.231123 0.214380 0.231127 0.231123 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 O O O O C C C C C C C C C C -0.242209 -0.242209 -0.232035 -0.232035 0.291973 0.291973 0.119378 0.119378 -0.184474 -0.184474 0.249230 0.249230 -0.001864 -0.001864 0.00000 -2.32103300e-06 -5.14975324e-07 2.67414673e-04 2.26890749e+02 -2.85746465e+01 1.22016190e+02 -1.48870672e-03 4.00871686e-03 6.72836231e+01 -4.9231 -0.0007 0.0004 0.0010 5.5921 20.1754 29.7519 53.5077 84.6098 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 29.7519 53.4190 84.6098 110.9212 114.7502 119.6122 162.7235 180.4201 183.1298 242.3742 242.7634 254.6317 303.9904 306.6666 378.4259 408.6039 415.9549 431.3862 438.1866 499.6612 630.3183 679.6914 681.3215 727.5177 748.4359 780.4098 803.1026 803.3207 821.2713 859.2894 869.5109 883.7804 1001.7464 1002.2490 1107.1436 1109.8593 1120.3428 1120.9626 1163.3482 1194.2030 1209.4095 1248.5211 1248.6493 1258.5722 1325.5900 1329.2770 1344.5712 1349.6463 1399.6968 1399.7399 1454.7961 1454.9468 1460.5688 1460.5712 1482.7555 1482.8614 1514.9072 1545.8347 1575.8465 1621.4420 2994.7814 2994.8767 3034.4364 3034.5075 3089.5727 3089.6057 3093.8102 3093.8307 3118.3205 3118.3293 3168.6416 3171.0412 4.0595 4.8516 3.7197 1.7554 2.1749 3.4764 7.2082 3.7653 5.6855 1.1671 1.1781 4.5205 4.4645 7.2585 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