Gaussian 09 GINC-KIMIK2070 CBGUSER 000162629 EM64L-G09RevD.01 5-Sep-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 171.05960319999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16762.inp" -scrdir="/scratch/" chk=000162629.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 000162629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 10 7 19 8 20 9 21 11 23 12 8 9 13 10 14 11 15 12 16 17 18 22 1.3652 1.4262 0.972 1.4271 0.9719 1.4292 0.972 1.4244 0.9724 1.2271 1.5397 1.5416 1.0965 1.5323 1.0976 1.5277 1.0955 1.5083 1.0945 1.0943 1.0947 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 11 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 5 5 5 9 9 17 6 6 10 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 19 20 21 23 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 22 22 108.0975 107.9872 108.1114 107.0017 108.2401 110.1484 107.6769 112.881 109.5075 108.26 108.9141 109.2297 107.0716 114.3536 109.3218 107.7025 109.0412 108.3927 106.5751 112.8435 110.5543 109.2172 107.691 109.9924 107.2861 112.9816 111.1515 107.5987 108.7311 108.6496 107.4158 111.004 111.4921 109.4372 123.3236 120.9915 115.684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 19 19 19 20 20 20 21 21 21 23 23 23 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 1 1 8 8 16 16 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 9 17 18 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 1 12 16 1 12 16 1 12 16 5 17 18 5 17 18 5 17 18 6 22 6 22 6 22 56.4791 -67.369 174.7767 168.3319 -66.1342 50.2257 -67.3628 55.8368 173.2805 179.721 58.7974 -59.4942 -179.9111 57.5916 -63.2325 -57.7208 179.782 58.9578 62.9637 -59.5336 179.6423 62.7763 -57.727 179.6301 -58.3363 -178.8396 58.5174 -179.7299 59.7668 -62.8762 -65.8555 55.8181 176.8972 56.47 178.1435 -60.7774 178.1869 -60.1395 60.9396 60.727 -179.8084 -57.5136 -178.3995 -58.9349 63.3599 -55.0122 64.4524 -173.2528 3.9301 -175.7164 -116.4374 63.9162 120.4895 -59.157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4128 LenP2D= 14313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.06D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00353 0.00430 0.00450 0.00519 0.00772 0.00944 0.01222 0.02062 0.04023 0.04353 0.04548 0.04637 0.04839 0.05012 0.05297 0.05831 0.06050 0.06113 0.06337 0.06870 0.07464 0.07994 0.10295 0.11013 0.13200 0.14441 0.15738 0.16402 0.16525 0.17273 0.17385 0.17754 0.18220 0.18963 0.19357 0.19953 0.21764 0.21963 0.22203 0.24271 0.28539 0.29316 0.30492 0.31572 0.33217 0.33852 0.34090 0.34119 0.34247 0.34301 0.34395 0.35331 0.38003 0.39053 0.42264 0.44053 0.46003 0.52113 0.52940 0.53037 0.53710 0.92035 RFO step: Lambda=-1.53625743D-07. 1 2 3 0.00102936 0.00000173 0.00000000 0.00000156 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D54 2.77123 2.76987 1.89413 2.76733 1.87765 2.79418 1.88100 2.79313 1.86659 2.35639 2.93988 2.91578 2.08858 2.91607 2.08850 2.89995 2.09031 2.87545 2.09500 2.09370 2.09552 2.11980 1.82073 1.88332 1.85144 1.93313 1.91636 1.90826 1.86530 1.92745 1.90665 1.93879 1.94092 1.92916 1.84269 1.92591 1.89743 1.92592 1.82760 1.90233 1.91866 1.96715 1.91947 1.92602 1.86025 1.92283 1.87845 1.96587 1.89724 1.93567 1.82158 1.93958 1.93380 1.92257 1.92540 1.91908 2.19503 2.13088 1.95727 1.55148 -0.56567 -2.66566 -1.42170 0.72379 2.80653 -2.78811 -0.67919 1.43389 -3.04534 1.16602 -0.97306 3.09197 0.94461 -1.16973 -1.08562 3.05021 0.93587 1.05168 -1.09568 3.07316 0.75239 -1.31304 2.81302 -1.35804 2.85971 0.70259 2.80680 0.74136 -1.41576 -0.92054 1.19008 -2.94073 1.23366 -2.93890 -0.78653 -2.95224 -0.84161 1.31076 0.84454 2.92791 -1.23345 2.86566 -1.33415 0.78767 -1.26404 0.81933 2.94116 0.04536 -3.09628 -2.02910 1.11245 2.12327 -1.01837 0.00000 0.00007 -0.00003 0.00006 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00008 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00015 0.00031 0.00001 0.00019 0.00005 0.00004 0.00000 0.00011 0.00007 0.00002 -0.00003 -0.00017 -0.00006 -0.00032 -0.00001 -0.00019 0.00002 0.00009 0.00008 0.00005 -0.00002 -0.00012 0.00000 -0.00024 0.00000 -0.00016 -0.00017 -0.00005 -0.00011 0.00019 0.00002 0.00011 -0.00021 -0.00006 0.00008 0.00012 -0.00005 0.00013 -0.00008 -0.00002 -0.00004 0.00016 -0.00006 0.00003 0.00019 -0.00022 0.00027 0.00017 -0.00022 -0.00017 -0.00009 -0.00002 0.00005 0.00003 0.00009 -0.00006 0.00002 0.00002 -0.00005 -0.00078 -0.00087 -0.00091 -0.00018 -0.00021 -0.00005 -0.00099 -0.00085 -0.00086 0.00122 0.00124 0.00130 0.00093 0.00107 0.00088 0.00088 0.00102 0.00083 0.00115 0.00129 0.00110 -0.00004 -0.00005 -0.00016 0.00009 0.00008 -0.00003 -0.00014 -0.00015 -0.00026 0.00012 0.00008 -0.00019 -0.00010 -0.00015 -0.00041 -0.00001 -0.00005 -0.00032 0.00051 0.00046 0.00046 0.00049 0.00044 0.00044 0.00056 0.00050 0.00051 -0.00114 -0.00173 -0.00134 -0.00194 -0.00105 -0.00164 -0.00016 0.00022 -0.00008 0.00026 0.00000 0.00008 -0.00005 0.00006 -0.00004 -0.00005 -0.00014 -0.00024 -0.00002 -0.00007 0.00004 0.00002 0.00003 0.00018 0.00003 -0.00002 -0.00006 0.00004 -0.00014 0.00026 -0.00005 -0.00010 0.00007 -0.00008 -0.00021 -0.00007 0.00010 0.00019 -0.00029 0.00010 0.00000 0.00031 -0.00007 -0.00007 0.00000 0.00000 -0.00001 0.00015 -0.00006 -0.00008 0.00015 0.00029 -0.00025 -0.00006 0.00019 -0.00031 -0.00001 -0.00020 0.00006 0.00020 -0.00003 -0.00001 0.00001 -0.00017 0.00016 0.00031 0.00040 0.00034 -0.00112 -0.00085 -0.00088 -0.00046 -0.00029 -0.00039 0.00295 0.00282 0.00294 -0.00006 -0.00021 -0.00027 -0.00016 -0.00031 -0.00036 0.00010 -0.00005 -0.00011 -0.00017 -0.00025 -0.00021 -0.00016 -0.00024 -0.00020 -0.00037 -0.00044 -0.00040 0.00083 0.00125 0.00095 0.00074 0.00116 0.00086 0.00080 0.00122 0.00092 0.00099 0.00084 0.00094 0.00107 0.00093 0.00102 0.00105 0.00090 0.00100 -0.00090 -0.00026 -0.00125 -0.00060 -0.00123 -0.00058 -0.00031 0.00053 -0.00007 0.00045 0.00005 0.00012 -0.00005 0.00017 0.00003 -0.00003 -0.00016 -0.00041 -0.00008 -0.00038 0.00003 -0.00017 0.00005 0.00028 0.00010 0.00002 -0.00008 -0.00007 -0.00014 0.00001 -0.00005 -0.00026 -0.00011 -0.00012 -0.00032 0.00012 0.00012 0.00030 -0.00050 0.00004 0.00008 0.00043 -0.00013 0.00005 -0.00008 -0.00002 -0.00005 0.00031 -0.00011 -0.00005 0.00034 0.00007 0.00002 0.00011 -0.00003 -0.00048 -0.00010 -0.00022 0.00011 0.00023 0.00006 -0.00008 0.00004 -0.00015 0.00011 -0.00047 -0.00047 -0.00057 -0.00129 -0.00106 -0.00093 -0.00145 -0.00114 -0.00124 0.00417 0.00406 0.00424 0.00087 0.00086 0.00061 0.00072 0.00072 0.00046 0.00125 0.00124 0.00099 -0.00021 -0.00030 -0.00037 -0.00007 -0.00016 -0.00024 -0.00051 -0.00060 -0.00067 0.00095 0.00133 0.00076 0.00064 0.00102 0.00045 0.00079 0.00117 0.00060 0.00150 0.00130 0.00140 0.00157 0.00137 0.00146 0.00160 0.00140 0.00150 -0.00205 -0.00200 -0.00259 -0.00254 -0.00228 -0.00223 2.77092 2.77040 1.89407 2.76778 1.87769 2.79430 1.88094 2.79330 1.86662 2.35635 2.93972 2.91537 2.08851 2.91568 2.08854 2.89978 2.09036 2.87572 2.09510 2.09372 2.09544 2.11973 1.82059 1.88334 1.85138 1.93287 1.91626 1.90814 1.86498 1.92757 1.90677 1.93908 1.94042 1.92920 1.84277 1.92634 1.89730 1.92597 1.82752 1.90232 1.91861 1.96746 1.91935 1.92597 1.86059 1.92290 1.87848 1.96598 1.89721 1.93518 1.82149 1.93936 1.93391 1.92280 1.92546 1.91901 2.19507 2.13074 1.95738 1.55101 -0.56614 -2.66623 -1.42299 0.72273 2.80560 -2.78956 -0.68032 1.43265 -3.04117 1.17009 -0.96882 3.09284 0.94548 -1.16912 -1.08489 3.05093 0.93633 1.05293 -1.09443 3.07416 0.75218 -1.31334 2.81265 -1.35811 2.85955 0.70236 2.80629 0.74077 -1.41642 -0.91959 1.19141 -2.93997 1.23430 -2.93789 -0.78608 -2.95144 -0.84044 1.31137 0.84604 2.92921 -1.23205 2.86723 -1.33279 0.78914 -1.26244 0.82073 2.94266 0.04331 -3.09828 -2.03169 1.10991 2.12099 -1.02060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000021 0.003326 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.637940e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 10 7 19 8 20 9 21 11 23 12 8 9 13 10 14 11 15 12 16 17 18 22 1.4665 1.4658 1.0023 1.4644 0.9936 1.4786 0.9954 1.4781 0.9878 1.2469 1.5557 1.543 1.1052 1.5431 1.1052 1.5346 1.1061 1.5216 1.1086 1.1079 1.1089 1.1218 -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 = -0.0001|-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 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 7 8 9 11 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 5 5 5 9 9 17 6 6 10 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 19 20 21 23 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 22 22 104.3202 107.9065 106.0795 110.7604 109.7995 109.3355 106.8741 110.4347 109.2431 111.0843 111.2068 110.5326 105.5783 110.3466 108.7147 110.3471 104.7138 108.9957 109.9313 112.7093 109.9775 110.3527 106.5847 110.1698 107.6274 112.6361 108.7039 110.9055 104.369 111.1298 110.7987 110.1549 110.3173 109.9553 125.7657 122.0907 112.1435 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 19 19 19 20 20 20 21 21 21 23 23 23 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 1 1 8 8 16 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 9 13 7 10 14 7 11 15 9 17 18 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 1 12 16 1 12 16 1 12 16 5 17 18 5 17 18 5 17 18 6 22 6 22 6 88.8935 -32.4107 -152.731 -81.4573 41.4702 160.8024 -159.7471 -38.9144 82.1561 -174.4849 66.8082 -55.7521 177.1567 54.1224 -67.0205 -62.2014 174.7643 53.6214 60.2566 -62.7777 176.0793 43.1088 -75.2319 161.1743 -77.8099 163.8494 40.2555 160.8178 42.477 -81.1168 -52.7432 68.1867 -168.4914 70.6835 -168.3866 -45.0647 -169.1506 -48.2208 75.1012 48.3884 167.7569 -70.6715 164.1902 -76.4414 45.1303 -72.4243 46.9442 168.5158 2.5989 -177.4038 -116.2587 63.7385 121.6542 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13093 0.86137 1.02123 0.91989 1.41760 1.36478 1.16057 0.49371 0.45603 0.33778 1.13229 0.85949 0.94374 0.90836 1.34816 1.12963 0.98695 0.53775 0.38944 0.18145 1.13229 0.85948 0.94299 0.91274 1.21843 1.06389 1.18251 0.41432 0.27879 0.40785 1.13230 0.85949 0.94618 0.90238 1.34085 1.13729 0.98356 0.51958 0.36950 0.21246 1.13230 0.85951 0.94462 0.90242 0.97147 1.13742 1.35253 0.19370 0.41200 0.51003 1.13257 0.85911 0.98588 0.85007 1.10940 1.05503 1.19791 0.26812 0.35140 0.31500 1.17437 0.81400 0.74298 0.55584 0.88912 0.80756 0.87983 0.02997 0.08460 0.20923 1.17438 0.81402 0.74425 0.56376 0.88892 0.81821 0.87263 0.05004 0.08569 0.17656 1.17438 0.81403 0.74459 0.53839 0.88663 0.91683 0.77437 0.00809 0.18673 0.04556 1.17437 0.81394 0.76221 0.49623 0.92659 0.91326 0.73900 0.02898 0.09713 0.03240 1.17433 0.81419 0.74558 0.59294 0.79875 0.85802 0.96719 0.07104 0.11010 0.26287 1.17457 0.81392 0.79653 0.47241 0.84481 0.75848 0.90888 0.08626 0.16883 0.13363 0.51556 0.19636 0.51920 0.26047 0.51305 0.19615 0.51215 0.27436 0.52187 0.27385 0.52174 0.27504 0.50035 0.18227 0.49696 0.14195 0.50265 0.18355 0.51639 0.30346 0.49958 0.15154 2.0323 1.7227 3.9723 4.7830 -77.1576 -75.8923 -65.0801 13.0213 -11.9236 0.9809 -4.4476 -3.1823 7.6299 13.0213 -11.9236 0.9809 96.4663 -15.6748 9.0894 -24.5449 49.4299 9.5542 2.5104 8.6886 -4.5017 0.1679 -2654.4459 -376.4108 -229.9947 121.8493 -138.5232 -1.1130 0.8786 26.4522 5.1770 -523.4635 -455.1781 -105.9406 -4.8530 -6.9620 10.6690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560515 0.000000 2.765781 3.767385 0.000000 5.230441 2.616963 3.808582 0.000000 6.654172 4.233208 5.200510 2.650132 0.000000 2.780616 5.333393 3.634497 6.439128 8.439624 0.000000 3.001632 1.465752 2.492582 2.392902 3.772684 4.885401 0.000000 2.413209 2.472547 1.464409 3.057762 4.924081 3.523854 1.555716 0.000000 4.409535 2.454956 2.999907 1.478615 2.380212 6.062471 1.542966 2.545026 0.000000 1.466471 2.891043 2.472019 4.350960 6.260729 2.467414 2.543790 1.543117 3.907975 0.000000 5.329915 3.128393 4.278586 2.453243 1.478062 7.362098 2.562015 3.907485 1.534586 5.097892 0.000000 2.450441 4.226624 3.066577 5.312325 7.449336 1.246945 3.903892 2.550284 5.077409 1.521620 6.415136 0.000000 2.678127 2.076158 2.745950 3.355435 4.118272 5.054894 1.105230 2.185212 2.197553 2.799179 2.707418 4.260282 0.000000 3.378373 2.768255 2.057966 2.688804 4.967027 3.818427 2.178309 1.105189 2.718210 2.188295 4.218314 2.724385 3.088315 0.000000 4.557273 3.391935 2.532273 2.127198 2.730415 5.978444 2.184153 2.638991 1.106146 4.135123 2.181576 5.120927 2.681126 2.791182 0.000000 2.089076 2.391759 3.409476 4.335667 6.316253 3.193348 2.649155 2.169666 4.087749 1.108626 5.142130 2.179047 2.963293 2.613153 4.578271 0.000000 5.286758 3.776401 4.294396 3.409869 2.143093 7.493000 2.953602 4.215907 2.180400 5.342714 1.107939 6.682936 2.709456 4.730618 2.445272 5.520968 0.000000 5.403315 2.763036 4.877675 2.799641 2.139703 7.579033 2.710264 4.226343 2.183198 5.178570 1.108904 6.583861 2.783360 4.569034 3.095272 4.994901 1.815435 0.000000 4.388503 1.002332 4.121440 1.963034 3.895495 5.834336 1.969739 2.837485 2.371519 3.498209 3.102426 4.647771 2.833192 2.753320 3.350398 3.025487 3.974616 2.786632 0.000000 2.244660 4.097315 0.993607 4.572691 5.716050 3.476534 2.833975 2.006614 3.568610 2.505203 4.638098 3.161060 2.702242 2.863514 3.167748 3.497415 4.457673 5.167603 4.643557 0.000000 6.148032 3.428573 4.591922 0.995382 2.062019 7.404057 3.228988 3.998608 1.998092 5.331525 2.437257 6.291480 4.068937 3.629638 2.503494 5.311262 3.440584 2.849556 2.725738 5.352895 0.000000 3.440185 4.353545 3.559148 5.139130 7.517637 2.073503 4.215297 2.870839 5.218859 2.204631 6.638275 1.121751 4.808892 2.595341 5.301912 2.549220 7.064837 6.799551 4.546930 3.916564 6.095951 0.000000 7.376145 4.883451 6.085705 3.547261 0.987755 9.310977 4.543521 5.803401 3.267432 7.075200 2.048250 8.327191 4.750712 5.904414 3.650199 7.069723 2.476163 2.405627 4.580755 6.526561 2.905473 8.426332 0.000000 2.1458307 0.4000323 0.3957102 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4130 LenP2D= 14280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.26D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.038585274738 -710.119809275779 -0.081224001042 -710.244226323674 -0.124417047895 -709.794005818410 0.450220505265 -710.248532376223 -0.454526557813 -710.298092695299 -0.049560319076 -710.298437138022 -0.000344442723 -710.298516740811 -0.000079602789 -710.298521551636 -0.000004810825 -710.298537855255 -0.000016303619 -710.298537943580 -0.000000088325 -710.298537985623 -0.000000042043 -710.298538082377 -0.000000096754 -710.298538092508 -0.000000010131 -710.298538092851 -0.000000000344 -710.298538092879 -0.000000000028 -710.298538092878 0.000000000001 -710.298538093 17 7.081926309964e+02 -3.239468921408e+03 1.037155122031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.99581647e-01 6.77750907e-01 1.56283966e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009720910 0.026739037 -0.052525577 -0.000170730 0.030273691 0.000360572 0.012360467 -0.006657007 -0.023163231 -0.007813996 -0.027734799 0.015711803 0.010158004 -0.028058081 0.001277344 -0.026971643 -0.006227125 -0.020124311 -0.003702899 -0.013834744 -0.020305368 0.000908465 -0.006734406 0.012949942 0.002715079 0.004642987 -0.011476495 0.010251082 -0.004380907 0.029095838 -0.009213215 0.009128254 -0.006087219 0.012743708 0.000451914 0.011126984 -0.003115736 0.005368726 -0.001629381 0.006292572 0.002314647 0.014590029 -0.001937648 -0.003646674 -0.000953332 0.004409687 0.006229561 0.011914278 -0.008466108 0.008607329 -0.008527208 -0.008647947 0.012508535 0.006884769 0.000245131 -0.003902479 0.019258374 -0.009760682 -0.015365251 -0.000328051 0.009946812 0.010232007 0.013567954 0.003503909 -0.003458861 0.011863505 0.015986597 0.003503645 -0.003481219 0.052525577 0.013924338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.344912784457 -710.344940529215 -0.000027744759 -710.344940214853 0.000000314362 -710.344941078569 -0.000000863716 -710.344941106251 -0.000000027682 -710.344941108293 -0.000000002042 -710.344941108437 -0.000000000144 -710.344941108468 -0.000000000031 -710.344941108479 -0.000000000010 -710.344941108 9 7.072432336418e+02 -3.217622953236e+03 1.027036274986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -24.269159 -18.794085 -18.784881 -18.779913 -18.779524 -18.770309 -10.005902 -9.997889 -9.979121 -9.971144 -9.970464 -9.970293 -1.089279 -0.976380 -0.971527 -0.954325 -0.945942 -0.926161 -0.736824 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13100 0.86137 1.02163 0.93345 1.40545 1.38487 1.11692 0.50329 0.49260 0.37178 1.13235 0.85947 0.94354 0.92251 1.26984 1.12775 1.04102 0.48782 0.40641 0.26717 1.13235 0.85946 0.94656 0.91262 1.29502 1.12301 1.01950 0.49889 0.39907 0.24318 1.13231 0.85957 0.93693 0.92216 1.09969 1.32707 1.02096 0.34076 0.53511 0.33033 1.13232 0.85957 0.93955 0.91400 0.96450 1.20614 1.27240 0.22481 0.46755 0.50882 1.13260 0.85909 0.98641 0.85873 1.07942 1.02125 1.24794 0.25637 0.34883 0.36219 1.17444 0.81400 0.74202 0.57024 0.88644 0.80139 0.86246 0.03380 0.08038 0.17335 1.17446 0.81400 0.74505 0.56658 0.87479 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7946 1.5225 0.5186 6.0137 -70.4274 -79.0926 -64.7724 2.8038 -9.1861 -0.2613 1.0034 -7.6618 6.6584 2.8038 -9.1861 -0.2613 177.8647 -0.1240 -25.3909 1.5815 40.3993 0.7421 -2.0018 -2.0580 -7.2752 -6.2562 -2575.4003 -380.7451 -293.6086 -17.3051 -97.6703 -64.8940 -15.7617 -5.1837 5.1635 -515.4423 -455.5620 -105.3153 -7.3952 -3.1512 -5.1721 0 -710.3449411 4.511E-9 4.245E-5 0.7460242,-5.6963769,4.9503527,2.0845584,-6.8296439,-0.1942529 C01 [X(C6H11F1O5)] 2.2797816 0.5989942 0.2040492 @ 0.000014978 0.000017957 0.000005852 0.000029936 0.000034478 0.000091313 0.000050571 -0.000007972 -0.000064162 0.000006897 0.000012912 0.000045793 0.000006955 -0.000044180 -0.000067303 0.000015924 -0.000010900 0.000046700 0.000037684 -0.000176860 -0.000076023 -0.000041019 0.000114220 0.000071537 -0.000054614 0.000082965 -0.000026112 0.000054825 -0.000076251 -0.000050737 -0.000004188 0.000016588 0.000036313 -0.000055056 0.000028216 -0.000027396 0.000004258 0.000018819 0.000018983 0.000005282 -0.000006329 0.000012443 -0.000003048 -0.000010939 -0.000005318 -0.000024788 0.000013140 0.000011647 0.000010092 0.000010041 0.000000226 0.000002505 -0.000008652 -0.000016682 -0.000018358 0.000000991 -0.000019274 -0.000017682 -0.000000574 -0.000014892 -0.000007447 -0.000010947 -0.000013157 -0.000001182 -0.000028866 -0.000009363 -0.000012527 0.000032142 0.000049613 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000162629 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H11FO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.05960319999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10520.inp" -scrdir="/scratch/" chk=000162629-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 000162629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000308 0.000064 0.030057 0.008229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.044731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.9985208612 142 332 142 48 48 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 23 23 23 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 0 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560515 0.000000 2.765781 3.767386 0.000000 5.230441 2.616962 3.808583 0.000000 6.654171 4.233208 5.200510 2.650132 0.000000 2.780616 5.333393 3.634496 6.439128 8.439623 0.000000 3.001632 1.465752 2.492583 2.392902 3.772684 4.885400 0.000000 2.413208 2.472548 1.464410 3.057762 4.924080 3.523853 1.555717 0.000000 4.409535 2.454956 2.999907 1.478614 2.380212 6.062470 1.542966 2.545026 0.000000 1.466471 2.891042 2.472019 4.350959 6.260728 2.467413 2.543790 1.543117 3.907974 0.000000 5.329915 3.128392 4.278586 2.453243 1.478062 7.362097 2.562015 3.907486 1.534587 5.097891 0.000000 2.450441 4.226624 3.066578 5.312325 7.449336 1.246944 3.903893 2.550285 5.077409 1.521620 6.415137 0.000000 2.678127 2.076158 2.745951 3.355435 4.118272 5.054894 1.105231 2.185213 2.197553 2.799179 2.707418 4.260282 0.000000 3.378373 2.768256 2.057966 2.688804 4.967027 3.818426 2.178310 1.105189 2.718210 2.188295 4.218314 2.724385 3.088316 0.000000 4.557273 3.391935 2.532273 2.127198 2.730414 5.978444 2.184154 2.638991 1.106146 4.135123 2.181576 5.120927 2.681126 2.791183 0.000000 2.089076 2.391759 3.409476 4.335666 6.316252 3.193347 2.649154 2.169666 4.087749 1.108626 5.142129 2.179047 2.963294 2.613153 4.578271 0.000000 5.286759 3.776401 4.294396 3.409869 2.143093 7.493000 2.953603 4.215907 2.180400 5.342715 1.107939 6.682937 2.709456 4.730619 2.445271 5.520969 0.000000 5.403315 2.763037 4.877676 2.799640 2.139702 7.579032 2.710264 4.226343 2.183199 5.178570 1.108903 6.583862 2.783360 4.569034 3.095272 4.994902 1.815435 0.000000 4.388504 1.002332 4.121441 1.963034 3.895495 5.834335 1.969738 2.837485 2.371519 3.498209 3.102426 4.647771 2.833193 2.753321 3.350398 3.025487 3.974616 2.786632 0.000000 2.244660 4.097316 0.993607 4.572691 5.716050 3.476534 2.833976 2.006615 3.568610 2.505204 4.638099 3.161060 2.702243 2.863515 3.167748 3.497416 4.457673 5.167604 4.643558 0.000000 6.148032 3.428573 4.591923 0.995382 2.062019 7.404056 3.228988 3.998608 1.998092 5.331525 2.437257 6.291480 4.068937 3.629639 2.503494 5.311262 3.440584 2.849555 2.725738 5.352895 0.000000 3.440184 4.353545 3.559148 5.139130 7.517637 2.073502 4.215297 2.870838 5.218859 2.204630 6.638275 1.121751 4.808893 2.595341 5.301913 2.549220 7.064837 6.799552 4.546930 3.916564 6.095951 0.000000 7.376145 4.883451 6.085705 3.547261 0.987756 9.310977 4.543522 5.803402 3.267432 7.075200 2.048250 8.327191 4.750712 5.904415 3.650199 7.069722 2.476163 2.405627 4.580755 6.526562 2.905473 8.426333 0.000000 C6H11FO5 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 0 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1458305 0.4000323 0.3957102 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= 4465 NPrTT= 22863 LenC2= 4130 LenP2D= 14280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.26D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.120377567847 -710.187678654467 -0.067301086620 -710.283587796156 -0.095909141689 -709.720330803839 0.563256992317 -710.280476469968 -0.560145666130 -710.344551292322 -0.064074822354 -710.344850406229 -0.000299113907 -710.344950679607 -0.000100273378 -710.344955904729 -0.000005225122 -710.344887862187 0.000068042542 -710.344887706051 0.000000156136 -710.344887976212 -0.000000270161 -710.344887991442 -0.000000015231 -710.344888008182 -0.000000016740 -710.344888008696 -0.000000000514 -710.344888008709 -0.000000000012 -710.344888008706 0.000000000002 -710.344888009 17 7.072434248358e+02 -3.217623248349e+03 1.027036414643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015694. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.27D-15 1.39D-09 XBig12= 1.09D+02 3.89D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.27D-15 1.39D-09 XBig12= 4.48D+01 2.48D+00. 69 vectors produced by pass 2 Test12= 6.27D-15 1.39D-09 XBig12= 1.18D-01 3.28D-02. 69 vectors produced by pass 3 Test12= 6.27D-15 1.39D-09 XBig12= 1.24D-04 1.97D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.39D-09 XBig12= 2.25D-08 1.58D-05. 4 vectors produced by pass 5 Test12= 6.27D-15 1.39D-09 XBig12= 1.54D-12 1.04D-07. 1 vectors produced by pass 6 Test12= 6.27D-15 1.39D-09 XBig12= 4.12D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.134 -2.762 68.194 -0.053 -3.818 71.806 152.733 -12.516 119.340 11.444 -9.341 124.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT728.700S Tue Sep 5 05:48:52 2017 -24.26916 -18.79408 -18.78487 -18.77991 -18.77953 -18.77030 -10.00590 -9.99789 -9.97911 -9.97113 -9.97046 -9.97029 -1.08928 -0.97638 -0.97153 -0.95433 -0.94594 -0.92616 -0.73682 -0.71349 -0.65629 -0.59081 -0.56007 -0.53651 -0.49789 -0.48199 -0.47027 -0.46717 -0.45148 -0.44519 -0.43654 -0.41228 -0.40199 -0.38433 -0.37051 -0.35978 -0.34996 -0.32533 -0.32072 -0.31796 -0.31097 -0.30616 -0.28580 -0.26502 -0.25485 -0.24225 -0.22711 -0.21990 -0.09184 -0.00744 -0.00122 0.03225 0.06609 0.07114 0.09753 0.10067 0.10776 0.11215 0.11762 0.12339 0.12861 0.13835 0.14219 0.15677 0.17319 0.18897 0.20450 0.20594 0.21644 0.25010 0.26256 0.27433 0.29136 0.29823 0.31996 0.33247 0.34675 0.35685 0.37283 0.39381 0.40061 0.40744 0.43893 0.44288 0.44682 0.45507 0.47884 0.49899 0.60114 0.60823 0.62485 0.63687 0.64424 0.66281 0.68671 0.71971 0.74505 0.76570 0.77575 0.79812 0.80620 0.83560 0.85279 0.86223 0.87723 0.89961 0.92728 0.94142 0.95262 0.97330 0.99637 1.00490 1.02309 1.05214 1.06095 1.07643 1.09548 1.10237 1.12677 1.17078 1.18461 1.20516 1.25223 1.41050 1.58807 1.61071 1.64680 1.69719 1.70326 1.88638 22.36632 22.48292 22.51312 22.55073 22.59344 22.62728 41.44179 41.47346 41.48180 41.49764 41.51049 52.95091 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 F O O O O O C C C C C C H H H H H H H H H H H -0.222341 -0.457944 -0.429663 -0.504942 -0.489685 -0.152838 -0.138325 -0.158343 -0.081501 -0.042847 -0.369226 -0.078663 0.248445 0.263389 0.266528 0.258736 0.210591 0.229369 0.366960 0.359322 0.387150 0.167776 0.368050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O O O O C C C C C C -0.222341 -0.090984 -0.070341 -0.117792 -0.121635 -0.152838 0.110120 0.105046 0.185027 0.215890 0.070734 0.089113 0.00000 -2.30643835e+00 5.01703930e-01 1.64325326e-01 1.08134197e+02 -2.76221650e+00 6.81940662e+01 -5.33135644e-02 -3.81818360e+00 7.18057142e+01 -16.9306 -8.7011 -6.5652 -0.0009 -0.0008 -0.0007 42.9246 58.6856 70.1709 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 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 42.8611 58.6671 70.1685 77.9752 100.6283 147.4242 198.3191 213.0715 218.0573 255.0312 258.5173 267.8653 310.9447 317.1422 436.7118 446.5276 492.2585 519.6229 547.8536 618.9810 635.1547 690.8022 712.3907 778.5279 829.5875 904.6248 922.7421 947.2082 974.3697 1004.0333 1017.6235 1049.1744 1052.8328 1076.2433 1085.5943 1164.6393 1176.2456 1206.6098 1211.0082 1245.6470 1252.4131 1274.7493 1301.3592 1342.6298 1346.0662 1361.3048 1371.8961 1384.2426 1394.9068 1407.7931 1468.1748 1660.8652 2863.3770 2969.9815 3014.9464 3020.9514 3036.8643 3044.8171 3055.5746 3384.6147 3497.8385 3529.4693 3605.9084 6.8217 8.5678 4.5622 6.6127 3.5910 3.8910 5.6080 6.2730 5.2771 3.7885 1.2764 5.3394 5.4631 4.7409 3.3015 1.3063 2.6220 2.7789 1.2794 2.6817 1.3642 4.2099 4.0482 3.5008 3.2261 2.5513 3.0447 3.8716 4.1535 3.4705 2.3973 3.0632 1.9843 2.7158 2.7084 1.1527 1.2265 1.3834 1.1749 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