Gaussian 09 GINC-KIMIK2077 CBGUSER 000092471 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.16899999999987 0 1 AuxInfo=1/0/N:16,15,14,13,12,8,7,11,9,10,4,2,3,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:22SO1OO1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;;s1;s1;;s7;s1;s2s7s9;s4s8;s9s11;s7;s8;s13;s14s15;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3515.inp" -scrdir="/scratch/" chk=000092471.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 7 7 7 8 8 9 9 11 12 13 13 14 14 15 15 16 3 5 6 9 10 22 11 8 10 13 11 14 10 12 12 17 15 18 16 19 16 20 21 1.631 1.4517 1.4515 1.7228 1.225 0.9862 1.225 1.3971 1.4766 1.3997 1.4756 1.3997 1.4797 1.3346 1.4787 1.0846 1.3953 1.0867 1.3951 1.0866 1.3937 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 1 8 8 10 7 7 11 1 1 10 2 2 7 4 4 8 9 9 11 7 7 15 8 8 16 13 13 16 14 14 15 1 1 1 1 1 1 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 9 6 9 9 22 10 13 13 11 14 14 10 12 12 7 9 9 8 12 12 11 17 17 15 18 18 16 19 19 16 20 20 15 21 21 107.9107 107.9912 99.246 120.7083 109.4427 109.3785 115.5862 120.5611 119.9072 119.5316 120.5404 119.9709 119.4887 120.6631 117.0367 122.2994 121.133 121.5368 117.3299 121.6922 120.525 117.7828 121.4864 123.4246 115.0879 119.9458 121.3252 118.729 119.9275 121.3033 118.7692 120.1293 119.9263 119.9443 120.1192 119.9374 119.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 3 3 5 5 6 6 10 10 13 13 8 8 13 13 8 8 10 10 7 7 14 14 7 7 11 11 1 1 12 12 1 1 10 10 4 4 8 8 7 7 18 18 8 8 19 19 13 13 20 20 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 9 9 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 10 12 10 12 10 12 11 14 11 14 2 9 2 9 15 18 15 18 4 12 4 12 16 19 16 19 2 7 2 7 11 17 11 17 9 17 9 17 16 20 16 20 15 21 15 21 14 21 14 21 179.2679 -48.7249 65.2492 52.5227 -127.1751 -60.3005 120.0018 165.4142 -14.2835 0.01 179.9979 -179.9743 0.0137 -179.829 -0.0289 0.1554 179.9554 -0.0004 -179.9992 -179.9849 0.0163 179.9668 0.0146 -0.0213 -179.9734 -0.0186 179.9965 179.9695 -0.0154 0.1417 -179.6575 179.8232 0.024 179.6929 -0.7137 0.0005 179.5939 -179.9729 0.4018 -0.0201 -179.6455 -0.0079 -179.9991 179.9909 -0.0002 0.0103 -179.9855 179.9956 -0.0002 0.003 179.9988 179.9942 -0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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 22 22 22 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= 6328 NPrTT= 32738 LenC2= 5700 LenP2D= 19284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.18D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00985 0.01252 0.01637 0.01721 0.01845 0.01908 0.02116 0.02121 0.02124 0.02141 0.02159 0.02162 0.02176 0.02450 0.04093 0.05176 0.08832 0.10420 0.10866 0.14727 0.15082 0.15968 0.16000 0.16001 0.16028 0.16251 0.17452 0.21194 0.22001 0.22584 0.24142 0.24527 0.24748 0.25111 0.25199 0.25690 0.28199 0.29701 0.33049 0.34518 0.35045 0.35199 0.35220 0.35257 0.35339 0.35841 0.37223 0.40942 0.41947 0.45390 0.46065 0.46314 0.47521 0.49599 0.54181 0.59303 0.87842 0.91660 0.93127 RFO step: Lambda=-9.10663690D-07. 1 2 0.00098101 0.00000086 0.00000077 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.46935 3.05007 3.03935 3.62171 2.40587 1.90856 2.39522 2.69924 2.81330 2.67587 2.82327 2.67338 2.81138 2.56267 2.83077 2.07306 2.66593 2.06816 2.66739 2.06875 2.67772 2.06850 2.06869 1.93015 1.85867 1.74304 2.12475 1.89274 1.87588 1.81680 2.11021 2.09426 2.07868 2.11081 2.08776 2.08456 2.03426 2.06771 2.18100 2.14756 2.11754 2.01761 2.14604 2.08893 2.04816 2.09592 2.13573 2.05153 2.09327 2.07074 2.11917 2.09629 2.06801 2.11888 2.09679 2.09251 2.09388 2.09797 2.09251 2.09270 0.90067 -3.04010 -1.09086 0.90232 -2.26025 -1.11775 2.00288 2.83807 -0.32449 0.00125 3.13089 -3.13024 -0.00060 -3.05476 0.05407 0.07682 -3.09754 -0.00446 3.13912 -3.13614 0.00744 3.11505 -0.03748 -0.01460 3.11605 0.00524 -3.13487 3.13506 -0.00505 -0.13546 3.03828 3.02862 -0.08082 -3.07203 0.06989 0.04668 -3.09459 -3.13764 0.00364 0.01452 -3.12739 0.00491 -3.13739 -3.13873 0.00216 -0.00483 3.13869 3.13524 -0.00443 -0.00027 3.13939 -3.14116 -0.00149 -0.00046 -0.00010 0.00022 0.00008 0.00010 0.00013 -0.00021 -0.00001 -0.00006 0.00000 0.00002 -0.00003 -0.00002 -0.00006 0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00002 -0.00006 -0.00002 -0.00002 0.00013 -0.00005 -0.00014 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00006 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00008 0.00005 0.00005 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00175 0.00008 -0.00008 -0.00024 0.00007 0.00043 -0.00025 0.00000 -0.00003 -0.00002 0.00017 -0.00005 0.00021 0.00000 0.00020 0.00010 0.00015 0.00002 0.00014 0.00003 -0.00005 0.00002 0.00002 -0.00001 0.00029 -0.00007 -0.00067 0.00072 -0.00016 -0.00070 0.00011 0.00003 -0.00014 0.00002 -0.00001 -0.00001 0.00030 -0.00011 -0.00020 -0.00010 0.00010 0.00000 0.00016 0.00006 -0.00022 0.00027 -0.00015 -0.00012 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00007 0.00008 -0.00002 -0.00006 0.00008 0.00308 0.00242 0.00231 -0.00080 -0.00142 -0.00101 -0.00163 -0.00056 -0.00118 -0.00021 -0.00026 0.00006 0.00001 0.00072 0.00043 0.00046 0.00016 -0.00003 -0.00005 0.00023 0.00021 0.00013 -0.00025 0.00018 -0.00020 0.00002 -0.00002 -0.00003 -0.00006 -0.00112 -0.00082 -0.00046 -0.00016 0.00037 0.00005 -0.00030 -0.00062 0.00013 0.00043 0.00050 0.00080 0.00002 0.00002 0.00004 0.00004 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00055 -0.00033 0.00016 0.00033 0.00003 0.00006 -0.00020 -0.00002 -0.00014 0.00002 0.00005 -0.00005 -0.00024 -0.00015 0.00017 -0.00007 -0.00004 -0.00003 -0.00004 0.00000 -0.00011 -0.00002 -0.00003 0.00022 -0.00063 -0.00047 0.00015 0.00106 -0.00049 0.00025 -0.00013 -0.00004 0.00016 0.00007 -0.00002 -0.00005 -0.00040 0.00020 0.00021 0.00041 -0.00040 0.00003 -0.00007 0.00011 -0.00004 -0.00021 -0.00007 0.00029 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00005 0.00006 0.00001 -0.00007 0.00007 -0.00354 -0.00367 -0.00458 0.00179 0.00287 0.00138 0.00247 0.00076 0.00184 -0.00048 -0.00024 -0.00042 -0.00018 -0.00013 0.00100 -0.00019 0.00094 0.00003 0.00006 0.00009 0.00012 -0.00052 -0.00022 -0.00076 -0.00046 0.00015 0.00009 0.00039 0.00033 0.00137 0.00024 0.00021 -0.00092 -0.00093 -0.00056 0.00024 0.00062 0.00064 0.00028 0.00035 -0.00001 0.00015 0.00011 0.00012 0.00008 0.00002 -0.00005 0.00009 0.00002 -0.00017 -0.00010 -0.00013 -0.00006 -0.00230 -0.00025 0.00008 0.00008 0.00009 0.00049 -0.00045 -0.00001 -0.00017 -0.00001 0.00022 -0.00010 -0.00003 -0.00015 0.00037 0.00003 0.00011 -0.00001 0.00011 0.00003 -0.00017 0.00000 0.00000 0.00021 -0.00034 -0.00054 -0.00052 0.00177 -0.00065 -0.00045 -0.00001 -0.00001 0.00002 0.00009 -0.00003 -0.00006 -0.00010 0.00009 0.00001 0.00030 -0.00031 0.00003 0.00009 0.00017 -0.00026 0.00006 -0.00023 0.00017 0.00002 -0.00003 0.00001 0.00006 -0.00001 -0.00005 -0.00003 -0.00011 0.00014 -0.00002 -0.00013 0.00015 -0.00046 -0.00125 -0.00227 0.00099 0.00145 0.00037 0.00083 0.00020 0.00067 -0.00069 -0.00050 -0.00036 -0.00016 0.00059 0.00143 0.00026 0.00110 0.00000 0.00000 0.00032 0.00033 -0.00038 -0.00047 -0.00058 -0.00067 0.00017 0.00007 0.00036 0.00027 0.00026 -0.00058 -0.00024 -0.00108 -0.00057 -0.00051 -0.00006 0.00000 0.00077 0.00071 0.00085 0.00080 0.00017 0.00013 0.00016 0.00012 -0.00001 -0.00004 0.00010 0.00006 -0.00016 -0.00013 -0.00013 -0.00009 3.46705 3.04982 3.03944 3.62179 2.40596 1.90906 2.39477 2.69923 2.81313 2.67586 2.82349 2.67327 2.81135 2.56252 2.83115 2.07308 2.66604 2.06815 2.66750 2.06878 2.67756 2.06849 2.06869 1.93036 1.85833 1.74250 2.12423 1.89451 1.87523 1.81636 2.11019 2.09425 2.07870 2.11090 2.08773 2.08449 2.03416 2.06781 2.18102 2.14787 2.11724 2.01763 2.14613 2.08910 2.04790 2.09598 2.13551 2.05170 2.09329 2.07071 2.11918 2.09635 2.06800 2.11883 2.09677 2.09240 2.09402 2.09795 2.09238 2.09285 0.90021 -3.04135 -1.09312 0.90330 -2.25879 -1.11738 2.00371 2.83827 -0.32382 0.00056 3.13039 -3.13060 -0.00077 -3.05417 0.05550 0.07708 -3.09644 -0.00447 3.13912 -3.13581 0.00777 3.11467 -0.03795 -0.01519 3.11538 0.00541 -3.13480 3.13542 -0.00479 -0.13521 3.03770 3.02838 -0.08190 -3.07259 0.06938 0.04662 -3.09459 -3.13687 0.00435 0.01537 -3.12659 0.00508 -3.13726 -3.13857 0.00228 -0.00483 3.13865 3.13533 -0.00437 -0.00044 3.13927 -3.14128 -0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000461 0.000063 0.004295 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.091012e-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 1 1 1 1 2 3 4 7 7 7 8 8 9 9 11 12 13 13 14 14 15 15 16 3 5 6 9 10 22 11 8 10 13 11 14 10 12 12 17 15 18 16 19 16 20 21 1.8359 1.614 1.6084 1.9165 1.2731 1.01 1.2675 1.4284 1.4887 1.416 1.494 1.4147 1.4877 1.3561 1.498 1.097 1.4108 1.0944 1.4115 1.0947 1.417 1.0946 1.0947 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 5 5 6 1 8 8 10 7 7 11 1 1 10 2 2 7 4 4 8 9 9 11 7 7 15 8 8 16 13 13 16 14 14 15 1 1 1 1 1 1 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 9 6 9 9 22 10 13 13 11 14 14 10 12 12 7 9 9 8 12 12 11 17 17 15 18 18 16 19 19 16 20 20 15 21 21 110.5892 106.4939 99.8688 121.7393 108.446 107.4798 104.095 120.9058 119.9923 119.0994 120.9402 119.6199 119.4364 116.5545 118.4713 124.9622 123.0463 121.3262 115.6003 122.959 119.6871 117.351 120.0875 122.3684 117.5441 119.9357 118.6446 121.4196 120.1089 118.4884 121.4026 120.1373 119.8919 119.9707 120.2048 119.892 119.9031 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 6 9 3 3 5 5 6 6 10 10 13 13 8 8 13 13 8 8 10 10 7 7 14 14 7 7 11 11 1 1 12 12 1 1 10 10 4 4 8 8 7 7 18 18 8 8 19 19 13 13 20 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 3 3 9 9 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 22 22 22 10 12 10 12 10 12 11 14 11 14 2 9 2 9 15 18 15 18 4 12 4 12 16 19 16 19 2 7 2 7 11 17 11 17 9 17 9 17 16 20 16 20 15 21 15 21 14 21 14 51.6047 -174.1848 -62.5015 51.6989 -129.5025 -64.0422 114.7564 162.6096 -18.5918 0.0717 179.3866 -179.3494 -0.0346 -175.0249 3.0978 4.4013 -177.4759 -0.2557 179.8582 -179.6874 0.4265 178.4793 -2.1473 -0.8368 178.5366 0.3002 -179.6148 179.6255 -0.2896 -7.7613 174.0808 173.5274 -4.6305 -176.0141 4.0046 2.6745 -177.3068 -179.7736 0.2086 0.8317 -179.1861 0.2814 -179.7592 -179.8358 0.1237 -0.2767 179.8338 179.6358 -0.2537 -0.0155 179.874 -179.9749 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.16899999999987 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6PX 6PY 6PZ 6 O 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 0.74091 1.22757 0.97480 1.00648 1.16551 0.34246 1.80066 1.79960 1.79903 0.20795 0.20739 0.20788 0.76152 0.75098 0.74003 0.42384 0.29974 0.34342 1.13251 0.85911 0.98053 0.85686 1.33927 1.11331 0.92656 0.38382 0.20635 0.31682 1.13234 0.85941 0.94134 0.94331 1.31697 1.16778 0.98274 0.54125 0.44914 0.22406 1.13250 0.85914 0.97939 0.85135 1.33969 1.11478 0.92648 0.41176 0.20854 0.32634 1.13262 0.85894 0.96909 1.01768 1.23347 1.15202 0.99879 0.44208 0.38082 0.29888 1.13255 0.85900 0.96230 1.00589 1.17549 1.01972 1.20978 0.41875 0.30433 0.44410 1.17428 0.81369 0.75533 0.44120 0.91143 0.94097 0.79038 -0.14144 -0.22516 0.22961 1.17428 0.81372 0.75515 0.44731 0.93326 0.92201 0.78781 -0.05223 -0.22969 0.22191 1.17425 0.81363 0.75261 0.57373 0.88265 0.97361 0.81874 -0.01628 0.14480 0.26847 1.17446 0.81361 0.78959 0.30374 0.93900 0.87720 0.71910 -0.03111 0.11162 0.15223 1.17447 0.81370 0.79203 0.32193 0.93388 0.89162 0.70785 0.12647 0.05326 0.17224 1.17442 0.81375 0.76247 0.60961 0.94476 0.97663 0.68711 0.07070 0.13565 0.17078 1.17436 0.81396 0.75718 0.54933 0.92952 0.96827 0.72890 0.04462 0.18836 0.20221 1.17436 0.81395 0.75726 0.54627 0.92530 0.97222 0.72866 0.04988 0.17982 0.20392 1.17439 0.81407 0.75987 0.52475 0.94060 0.94513 0.73406 0.04797 0.05402 0.22707 1.17439 0.81408 0.75966 0.52554 0.95977 0.92582 0.73447 0.15119 -0.05185 0.22702 0.50474 0.16237 0.51277 0.19267 0.51317 0.19544 0.51794 0.22861 0.51808 0.22929 0.47060 0.13167 -6.9741 -0.0420 -2.7166 7.4846 -102.9266 -110.4184 -95.4225 9.4991 -7.9569 2.4508 -0.0041 -7.4959 7.5000 9.4991 -7.9569 2.4508 -227.9999 -23.5216 -16.8236 -51.2775 -8.0827 -22.8848 -8.3419 4.1893 2.8667 7.5644 -3654.3542 -1233.5582 -183.7422 -0.8745 -55.1352 87.7246 -3.3490 -51.7554 8.9841 -822.8895 -664.7420 -227.8868 23.3112 9.5427 -3.1845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.16899999999987 AuxInfo=1/0/N:16,15,14,13,12,8,7,11,9,10,4,2,3,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:22SO1OO1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;;s1;s1;;s7;s1;s2s7s9;s4s8;s9s11;s7;s8;s13;s14s15;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.076614 0.000000 1.835903 2.869168 0.000000 5.216508 5.496708 6.258292 0.000000 1.614025 3.347617 2.838965 6.111700 0.000000 1.608356 4.561479 2.762972 5.247220 2.814798 0.000000 4.271657 2.429880 4.651100 3.708296 4.781924 5.359144 0.000000 4.781890 3.708590 5.443715 2.428798 5.451164 5.519282 1.428377 0.000000 1.916526 2.409073 2.872232 3.611736 2.869784 2.848093 2.518657 2.868408 0.000000 2.904421 1.273129 3.232203 4.227947 3.448746 4.172919 1.488734 2.537918 1.487717 0.000000 4.242619 4.231184 5.197999 1.267497 5.107204 4.582725 2.542972 1.494010 2.473816 2.961173 0.000000 2.826675 3.658621 3.964434 2.393990 3.839486 3.096225 2.918929 2.555868 1.356108 2.522802 1.497980 0.000000 5.403886 2.878021 5.518916 4.889882 5.720292 6.633718 1.416009 2.463222 3.821163 2.504361 3.837211 4.334735 0.000000 6.195535 4.884389 6.808158 2.883817 6.806700 6.890908 2.457449 1.414690 4.282833 3.827633 2.512143 3.853017 2.835419 0.000000 6.681455 4.287265 6.865558 5.122195 7.018109 7.805023 2.447254 2.834078 4.965357 3.802074 4.327994 5.198131 1.410751 2.452090 0.000000 7.016226 5.114760 7.421206 4.294245 7.486799 7.915362 2.828821 2.448913 5.149885 4.317420 3.811036 5.004624 2.450591 1.411523 1.416991 0.000000 2.957224 4.557746 4.261221 2.636152 4.044726 2.642183 4.015506 3.540249 2.152988 3.524077 2.228726 1.097016 5.431440 4.730780 6.264122 5.973067 0.000000 5.449429 2.539318 5.325893 5.839834 5.613847 6.829466 2.165323 3.446248 4.156327 2.686318 4.706186 4.942404 1.094421 3.929641 2.190368 3.451619 6.026403 0.000000 6.781300 5.835445 7.518897 2.545743 7.460474 7.268059 3.441171 2.162687 4.890544 4.698069 2.692528 4.177524 3.929971 1.094738 3.453004 2.191152 4.870016 5.024046 0.000000 7.575677 4.950090 7.632070 6.195312 7.819218 8.776047 3.438935 3.928670 5.943306 4.677165 5.422565 6.264683 2.174289 3.442477 1.094601 2.180753 7.339363 2.526832 4.359073 0.000000 8.094519 6.187594 8.503684 4.957657 8.555311 8.949896 3.923520 3.439914 6.215688 5.412088 4.685791 5.979616 3.440798 2.175069 2.180110 1.094704 6.896803 4.357533 2.527545 2.509556 0.000000 2.300800 2.112597 1.009967 6.433983 2.902345 3.575966 4.229994 5.240357 2.937082 2.818648 5.270024 4.201827 4.894321 6.553833 6.279022 6.994059 4.715756 4.550114 7.373917 6.957002 8.075442 0.000000 0.9362002 0.3167702 0.2524934 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= 174 174 174 174 174 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6328 NPrTT= 32738 LenC2= 5651 LenP2D= 18941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.75D-04 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= 173 173 173 174 174 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1156.97318195685 -1157.04845071386 -0.075268757006 -1157.05526045613 -0.006809742275 -1155.19670740402 1.858553052110 -1157.31566180912 -2.118954405103 -1157.18053111700 0.135130692119 -1157.48015378078 -0.299622663781 -1157.55566621997 -0.075512439181 -1157.56202663698 -0.006360417010 -1157.56487528955 -0.002848652575 -1157.56517403714 -0.000298747590 -1157.56521184680 -0.000037809658 -1157.56521755332 -0.000005706526 -1157.56521909788 -0.000001544559 -1157.56515394488 0.000065153005 -1157.56515389442 0.000000050455 -1157.56515395211 -0.000000057682 -1157.56515413805 -0.000000185940 -1157.56515415611 -0.000000018066 -1157.56515415707 -0.000000000958 -1157.56515415722 -0.000000000153 -1157.56515415726 -0.000000000036 -1157.56515415727 -0.000000000007 -1157.56515416 23 1.155448288261e+03 -5.151940421783e+03 1.624097742846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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. -2.74382384e+00 -1.65178909e-02 -1.06880028e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.057215346 -0.027659875 -0.023717210 0.021145086 -0.055839463 0.001200279 0.011985366 -0.060031765 -0.063787407 -0.015391180 0.062290267 -0.000480241 0.045266999 -0.085887626 0.131337602 0.078299051 0.152186527 -0.038112738 0.004537580 -0.003548993 -0.000311845 -0.001668298 0.009968827 0.000254246 -0.052282800 0.005880925 -0.003993971 -0.016071397 0.027727968 0.002434859 0.009058263 -0.044875650 0.000546168 -0.012761746 0.020723824 0.002228025 -0.001424695 -0.012136388 -0.000018003 -0.009338806 0.007092983 -0.000212065 -0.003747336 -0.011044972 -0.000103252 -0.010331642 0.006757610 -0.000172647 0.007208708 0.005726817 -0.001114355 0.006756404 -0.003060380 0.000209610 0.003250916 0.006771964 0.000096601 -0.003481908 -0.004742607 -0.000015608 -0.005786519 0.001391079 -0.000055793 0.001993301 0.002308929 -0.006212253 0.152186527 0.035899176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.65806319570 -1157.65809163821 -0.000028442510 -1157.65807287570 0.000018762511 -1157.65809315208 -0.000020276380 -1157.65809409065 -0.000000938566 -1157.65809418850 -0.000000097853 -1157.65809422847 -0.000000039965 -1157.65809423148 -0.000000003011 -1157.65809423186 -0.000000000381 -1157.65809423186 -0.000000000004 -1157.65809423190 -0.000000000034 -1157.65809423 11 1.153199465691e+03 -5.052871994065e+03 1.576229701001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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 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 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0.54060 0.92902 0.93773 0.73026 0.04028 0.06375 0.22646 1.17444 0.81411 0.76037 0.54151 0.95512 0.91292 0.72688 0.14835 -0.04815 0.22634 0.49731 0.17864 0.50871 0.19928 0.50836 0.20005 0.51315 0.23475 0.51318 0.23544 0.46169 0.13712 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 S O O O O O C C C C C C C C C C H H H H H H 1.021947 -0.215220 -0.533416 -0.165016 -0.479127 -0.490196 0.299580 0.250122 -0.226047 0.153233 0.016828 -0.331674 -0.341756 -0.343186 -0.216509 -0.211894 0.324053 0.292017 0.291588 0.252096 0.251379 0.401196 0.00000 -3.40347003e+00 -7.73493387e-01 -8.74681476e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6508 -1.9660 -0.2223 8.8741 -106.7150 -103.4884 -104.8919 4.9597 -0.4064 2.7931 -1.6833 1.5434 0.1399 4.9597 -0.4064 2.7931 -267.6117 -60.9227 19.8507 -35.2401 -32.3371 10.5088 -37.7768 -1.1886 1.6678 8.9087 -3945.9933 -1289.7828 -268.9885 -52.6322 57.5524 39.0881 -26.8661 61.5056 -32.4340 -833.7306 -794.6934 -241.9057 22.2293 13.3871 -6.4159 0 -1157.6580942 6.961E-9 1.235E-4 -1.2514631,1.1474657,0.1039973,3.6873814,-0.3021331,2.0765805 C01 [X(C10H6O5S1)] -3.40347 -0.7734934 -0.0874681 @ -0.000044984 -0.000665537 -0.000070729 0.000079792 -0.000078683 0.000013767 0.000054091 0.000428616 0.000221495 0.000051885 -0.000204537 -0.000029629 0.000040163 0.000077541 -0.000091431 0.000085279 0.000187969 -0.000094133 0.000066768 -0.000025611 0.000056008 -0.000024589 -0.000027092 -0.000019298 -0.000085683 0.000112814 -0.000005981 -0.000135250 0.000130912 -0.000114143 -0.000113932 0.000247946 0.000046951 0.000063286 -0.000054508 -0.000022684 -0.000003063 -0.000005381 0.000008331 0.000037466 -0.000005396 -0.000005359 -0.000037827 0.000048452 0.000004924 0.000007740 -0.000072915 -0.000001473 0.000005896 -0.000017742 -0.000003990 0.000006648 0.000005273 0.000003541 -0.000005571 -0.000001730 -0.000002755 0.000013904 -0.000008077 0.000005166 0.000006859 0.000003695 0.000000665 -0.000068878 -0.000076010 0.000100757 232.16899999999987 AuxInfo=1/0/N:16,15,14,13,12,8,7,11,9,10,4,2,3,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:22SO1OO1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;;s1;s1;;s7;s1;s2s7s9;s4s8;s9s11;s7;s8;s13;s14s15;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000092471 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H6O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.16899999999987 0 1 AuxInfo=1/0/N:16,15,14,13,12,8,7,11,9,10,4,2,3,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:22SO1OO1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;;s1;s1;;s7;s1;s2s7s9;s4s8;s9s11;s7;s8;s13;s14s15;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4626.inp" -scrdir="/scratch/" chk=000092471-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 000092471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000706 0.000127 0.012288 0.003158 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.300656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.7846937487 180 420 180 61 61 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 22 22 22 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 0 232.16899999999987 AuxInfo=1/0/N:16,15,14,13,12,8,7,11,9,10,4,2,3,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:22SO1OO1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;;s1;s1;;s7;s1;s2s7s9;s4s8;s9s11;s7;s8;s13;s14s15;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.076614 0.000000 1.835903 2.869168 0.000000 5.216508 5.496708 6.258291 0.000000 1.614025 3.347617 2.838965 6.111700 0.000000 1.608356 4.561479 2.762972 5.247220 2.814798 0.000000 4.271658 2.429881 4.651100 3.708296 4.781924 5.359144 0.000000 4.781891 3.708591 5.443715 2.428798 5.451165 5.519282 1.428377 0.000000 1.916526 2.409074 2.872232 3.611735 2.869785 2.848093 2.518657 2.868407 0.000000 2.904421 1.273129 3.232203 4.227947 3.448746 4.172919 1.488735 2.537919 1.487717 0.000000 4.242620 4.231184 5.197999 1.267497 5.107204 4.582725 2.542971 1.494010 2.473816 2.961173 0.000000 2.826676 3.658621 3.964433 2.393990 3.839486 3.096225 2.918929 2.555868 1.356107 2.522802 1.497980 0.000000 5.403887 2.878022 5.518916 4.889882 5.720292 6.633719 1.416009 2.463223 3.821163 2.504361 3.837211 4.334736 0.000000 6.195535 4.884389 6.808158 2.883817 6.806700 6.890909 2.457448 1.414689 4.282833 3.827633 2.512143 3.853017 2.835419 0.000000 6.681455 4.287265 6.865557 5.122195 7.018108 7.805023 2.447253 2.834077 4.965357 3.802074 4.327994 5.198130 1.410751 2.452089 0.000000 7.016227 5.114761 7.421206 4.294245 7.486800 7.915363 2.828821 2.448913 5.149885 4.317420 3.811036 5.004624 2.450591 1.411523 1.416991 0.000000 2.957225 4.557746 4.261221 2.636153 4.044726 2.642182 4.015507 3.540250 2.152987 3.524077 2.228727 1.097016 5.431441 4.730781 6.264122 5.973068 0.000000 5.449429 2.539318 5.325893 5.839834 5.613847 6.829466 2.165323 3.446249 4.156327 2.686319 4.706186 4.942404 1.094421 3.929642 2.190368 3.451619 6.026403 0.000000 6.781301 5.835446 7.518897 2.545743 7.460474 7.268059 3.441170 2.162686 4.890544 4.698069 2.692528 4.177524 3.929971 1.094738 3.453004 2.191152 4.870017 5.024047 0.000000 7.575678 4.950090 7.632071 6.195312 7.819218 8.776048 3.438935 3.928670 5.943306 4.677166 5.422565 6.264683 2.174289 3.442477 1.094602 2.180753 7.339364 2.526832 4.359073 0.000000 8.094519 6.187595 8.503685 4.957657 8.555312 8.949897 3.923520 3.439914 6.215688 5.412089 4.685791 5.979617 3.440799 2.175069 2.180111 1.094704 6.896803 4.357534 2.527545 2.509556 0.000000 2.300800 2.112597 1.009967 6.433983 2.902345 3.575966 4.229994 5.240358 2.937083 2.818648 5.270024 4.201827 4.894321 6.553834 6.279022 6.994059 4.715756 4.550115 7.373917 6.957003 8.075443 0.000000 C10H6O5S 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 0 232.16899999999987 AuxInfo=1/0/N:16,15,14,13,12,8,7,11,9,10,4,2,3,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:22SO1OO1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;;s1;s1;;s7;s1;s2s7s9;s4s8;s9s11;s7;s8;s13;s14s15;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9362001 0.3167702 0.2524934 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= 6328 NPrTT= 32738 LenC2= 5651 LenP2D= 18941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.75D-04 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= 174 174 174 174 174 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1157.01045218466 -1157.03270222151 -0.022250036843 -1156.37895868071 0.653743540799 -1156.50868823942 -0.129729558719 -1157.57425859749 -1.065570358070 -1157.53521115710 0.039047440398 -1157.62785497145 -0.092643814356 -1157.65548675693 -0.027631785476 -1157.65702576505 -0.001539008122 -1157.65776317688 -0.000737411830 -1157.65793603021 -0.000172853325 -1157.65795805650 -0.000022026296 -1157.65796089229 -0.000002835792 -1157.65796349737 -0.000002605075 -1157.65808876004 -0.000125262673 -1157.65808817615 0.000000583887 -1157.65808885335 -0.000000677193 -1157.65808894062 -0.000000087276 -1157.65808903512 -0.000000094500 -1157.65808904140 -0.000000006272 -1157.65808904189 -0.000000000495 -1157.65808904196 -0.000000000066 -1157.65808904200 -0.000000000039 -1157.65808904199 0.000000000004 -1157.65808904 24 1.153199532696e+03 -5.052871966490e+03 1.576229651004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661788. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.05D-14 1.45D-09 XBig12= 8.27D+02 1.46D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.45D-09 XBig12= 3.98D+02 2.59D+00. 66 vectors produced by pass 2 Test12= 1.05D-14 1.45D-09 XBig12= 1.83D+00 1.72D-01. 66 vectors produced by pass 3 Test12= 1.05D-14 1.45D-09 XBig12= 3.04D-03 7.06D-03. 63 vectors produced by pass 4 Test12= 1.05D-14 1.45D-09 XBig12= 1.00D-06 1.07D-04. 18 vectors produced by pass 5 Test12= 1.05D-14 1.45D-09 XBig12= 1.05D-10 9.75D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.45D-09 XBig12= 1.51D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 348 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.264 -4.416 171.800 -1.145 -1.936 75.182 422.234 -64.565 550.849 -3.101 -19.261 182.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116.400S 2017-06-20T00:14:11.000+02:00 -88.33900 -18.82062 -18.81396 -18.81212 -18.80011 -18.79887 -10.05775 -10.04618 -10.01095 -9.99099 -9.97906 -9.97667 -9.96433 -9.96393 -9.96362 -9.96235 -7.92911 -5.94867 -5.94767 -5.94650 -1.02420 -1.00991 -1.00345 -0.93313 -0.91732 -0.84766 -0.81342 -0.74625 -0.74174 -0.69401 -0.65872 -0.62530 -0.60308 -0.56906 -0.52874 -0.52019 -0.50139 -0.47829 -0.47028 -0.44755 -0.44282 -0.43905 -0.43126 -0.42968 -0.42017 -0.41021 -0.40476 -0.37937 -0.37042 -0.36896 -0.35669 -0.32079 -0.29512 -0.28977 -0.28805 -0.28412 -0.28284 -0.27128 -0.27084 -0.26412 -0.25398 -0.19654 -0.13388 -0.12121 -0.10555 -0.07263 -0.04925 -0.03834 -0.01975 0.01923 0.05929 0.07036 0.08349 0.09078 0.09677 0.10435 0.11681 0.12806 0.14086 0.16200 0.17358 0.17955 0.20829 0.21042 0.22436 0.22895 0.24583 0.26029 0.26098 0.26741 0.28747 0.29129 0.29460 0.30174 0.31905 0.32056 0.32168 0.33627 0.34337 0.35537 0.36403 0.36917 0.37445 0.37721 0.37796 0.39500 0.43534 0.43635 0.44818 0.45355 0.45934 0.47650 0.49284 0.49905 0.52301 0.53809 0.55016 0.56871 0.57864 0.58963 0.59892 0.61834 0.62913 0.64075 0.65819 0.67190 0.70545 0.72329 0.73773 0.73901 0.75075 0.77410 0.78029 0.78598 0.80467 0.81567 0.83255 0.85497 0.88133 0.91172 0.93209 0.94434 0.95890 0.96950 0.97778 1.00979 1.02239 1.07176 1.10279 1.10598 1.13528 1.18940 1.26279 1.27432 1.31199 1.39408 1.43042 1.57318 1.62173 1.68102 5.01067 5.02965 5.06179 7.28608 22.18733 22.41321 22.49596 22.52540 22.52663 22.57568 22.63409 22.64670 22.67973 22.73024 41.35051 41.39824 41.44122 41.47989 41.50995 191.51708 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 S O O O O O C C C C C C C C C C H H H H H H 1.021942 -0.215226 -0.533425 -0.165005 -0.479137 -0.490179 0.299575 0.250151 -0.226082 0.153184 0.016837 -0.331602 -0.341756 -0.343190 -0.216511 -0.211896 0.324046 0.292019 0.291584 0.252092 0.251382 0.401198 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 S O O O O O C C C C C C C C C C 1.021942 -0.215226 -0.132228 -0.165005 -0.479137 -0.490179 0.299575 0.250151 -0.226082 0.153184 0.016837 -0.007556 -0.049737 -0.051606 0.035582 0.039486 0.00000 -3.40106253e+00 -7.78404402e-01 -1.27218081e-01 2.16264276e+02 -4.41570394e+00 1.71799778e+02 -1.14538669e+00 -1.93617655e+00 7.51823939e+01 -7.8651 -0.0015 -0.0009 0.0019 3.2078 8.0961 43.8610 54.9007 112.9361 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 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 43.8565 54.8941 112.9336 124.9242 128.7509 173.8804 186.5271 206.9700 216.9032 270.6904 279.1420 312.6155 360.9350 374.9072 401.8076 424.8098 442.0821 451.9985 476.7341 482.2057 553.0133 582.3051 634.6021 668.1199 694.9976 708.3172 763.2497 792.8801 795.7452 825.2766 846.8644 923.4335 945.1936 966.2412 1000.3674 1013.6682 1019.3220 1042.1290 1069.2770 1106.1754 1144.1437 1178.0613 1214.9044 1251.5974 1286.9550 1306.3094 1400.8599 1439.8369 1469.4583 1529.9695 1551.9564 1580.3741 1605.2132 1617.2385 3146.1265 3146.4272 3157.2470 3166.6248 3178.0954 3350.3082 9.7443 10.0623 9.5307 7.1073 4.9954 7.5934 9.5604 6.4780 7.3519 6.9669 9.2081 11.0788 7.8359 5.7872 7.2204 3.6989 3.3787 2.2487 7.3363 3.1626 9.9174 7.3666 6.0399 3.6122 6.5080 3.8792 8.8960 4.6113 1.4711 3.7066 14.4479 1.3890 1.6982 7.7314 1.4015 4.1616 1.3789 3.4077 2.6667 1.8362 1.2279 1.0746 1.8570 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