Gaussian 09 GINC-KIMIK2032 CBGUSER 000125711 EM64L-G09RevD.01 2-Jul-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 191.0956031999999 0 1 AuxInfo=1/0/N:9,8,12,11,13,7,14,10,1,6,5,4,3,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,12.1,13.1/rA:21FOO1O1NNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s5;s7;s8;s3s5s6;s5;s2s9;s1s11;s4s6s13;s7;s8;s8;s9;s11;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4699.inp" -scrdir="/scratch/" chk=000125711.chk nprocshared=4 mem=7GB #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 000125711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 13 13 7 12 10 14 7 10 11 10 14 21 8 15 9 16 17 12 18 13 19 20 14 1.3453 1.4431 1.3765 1.233 1.2263 1.4369 1.4059 1.3801 1.404 1.3882 1.0162 1.5315 1.0971 1.4784 1.0955 1.094 1.3263 1.0785 1.3313 1.0839 1.0752 1.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 10 14 2 2 2 5 5 8 7 7 7 9 9 16 8 8 12 3 3 5 5 5 13 2 2 9 1 1 11 4 4 6 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 10 11 11 14 21 21 5 8 15 8 15 15 9 16 17 16 17 17 12 18 18 5 6 6 13 19 19 9 20 20 11 14 14 6 13 13 103.8132 120.5183 117.7793 121.7024 126.9007 116.446 116.6532 108.9035 108.8253 106.8258 112.3519 110.3122 109.4551 101.3146 110.4271 115.2729 111.0563 111.4485 107.3123 108.585 125.7196 125.6802 124.4404 121.0407 114.5188 122.2635 117.9987 119.7342 116.5867 115.0055 128.3955 122.4688 116.579 120.9522 124.8053 121.5324 113.6623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 10 10 10 11 11 11 7 7 11 11 7 7 10 10 14 14 21 21 10 10 21 21 2 2 2 5 5 5 15 15 15 7 7 16 16 17 17 8 8 18 18 5 5 19 19 1 1 11 11 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 7 7 7 12 12 7 7 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 5 8 15 9 20 2 8 15 2 8 15 3 6 3 6 13 19 13 19 3 5 3 5 4 13 4 13 9 16 17 9 16 17 9 16 17 12 18 12 18 12 18 2 20 2 20 1 14 1 14 4 6 4 6 131.7524 8.9707 -109.1109 -5.5512 175.6187 116.901 -122.462 -0.0361 -63.0696 57.5674 179.9933 -0.0459 179.9964 179.9235 -0.0342 179.9907 0.692 0.0205 -179.2782 -179.9293 0.0299 0.0312 179.9905 179.9599 -0.0101 -0.0006 -179.9706 -9.0863 -126.8297 111.3678 -129.7685 112.4881 -9.3144 107.3221 -10.4213 -132.2238 5.7658 -175.5906 123.0517 -58.3047 -117.3543 61.2894 -0.4056 178.2415 -179.0499 -0.4027 -179.9828 0.0017 -0.696 179.2886 0.0074 179.9785 -179.978 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4496 LenP2D= 15854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00326 0.01401 0.01575 0.01681 0.01729 0.01750 0.02051 0.02060 0.02175 0.02520 0.02833 0.03539 0.04064 0.04321 0.04928 0.05370 0.06188 0.08353 0.08470 0.09428 0.14875 0.15982 0.16004 0.16491 0.16989 0.20710 0.20986 0.23024 0.23850 0.24469 0.24995 0.25072 0.25410 0.26150 0.29438 0.31197 0.33985 0.34191 0.34465 0.34548 0.35563 0.36275 0.36618 0.38192 0.40282 0.42805 0.43021 0.44288 0.45031 0.48189 0.49149 0.54153 0.57329 0.59462 0.90194 0.97302 RFO step: Lambda=-1.63861368D-07. 1 2 3 0.00176494 0.00000158 0.00000000 0.00000097 0.00000043 0.00000043 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 2.63189 2.83835 2.67965 2.37841 2.37574 2.78789 2.69074 2.64009 2.65595 2.70113 1.93838 2.95180 2.07701 2.88244 2.08826 2.08935 2.56281 2.05810 2.58300 2.06566 2.05873 2.77577 1.86000 2.06431 2.09037 2.12617 2.25575 2.00806 2.01935 1.88891 1.85086 1.87520 1.99385 1.85077 1.99903 1.80083 1.92376 1.94208 1.94939 1.97851 1.87003 1.90398 2.17674 2.20208 2.15266 2.14708 1.98335 2.12197 2.04133 2.11982 1.99848 1.98649 2.29818 2.09631 2.04938 2.13745 2.12140 2.22046 1.94132 2.02167 -0.12488 -2.27002 0.06789 -3.08183 1.99675 -2.22927 -0.01082 -1.07287 0.98429 -3.08044 0.05969 -3.09634 3.12775 -0.02827 3.09613 -0.03329 0.02913 -3.10028 -3.14038 0.01559 -0.00625 -3.13347 3.13919 -0.00220 0.00511 -3.13628 0.13311 -1.95072 2.26038 -1.94567 2.25368 0.18160 2.19787 0.11404 -1.95804 -0.09756 3.07202 1.96848 -1.14513 -2.20011 0.96947 0.02219 -3.10944 3.13529 0.00365 3.13773 -0.01396 -0.01659 3.11491 -0.00902 3.13235 -3.14077 0.00060 0.00003 0.00016 -0.00001 -0.00008 -0.00015 -0.00008 0.00007 -0.00005 -0.00004 0.00009 -0.00001 -0.00008 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00029 0.00006 0.00004 0.00007 0.00001 -0.00001 0.00007 -0.00003 -0.00001 0.00000 -0.00006 0.00001 -0.00008 -0.00004 0.00007 -0.00004 0.00000 -0.00001 -0.00002 0.00000 -0.00013 -0.00009 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00009 0.00001 -0.00014 -0.00002 0.00004 0.00017 0.00005 0.00009 -0.00019 0.00022 -0.00012 -0.00005 0.00007 -0.00011 0.00004 0.00001 -0.00004 0.00003 -0.00006 -0.00005 0.00011 0.00002 -0.00014 0.00012 -0.00015 0.00006 0.00009 -0.00005 0.00008 -0.00002 0.00027 0.00034 0.00020 -0.00003 -0.00015 -0.00133 -0.00139 -0.00115 -0.00048 -0.00054 -0.00030 0.00065 0.00047 -0.00022 -0.00040 -0.00044 -0.00034 0.00044 0.00054 -0.00007 0.00011 -0.00004 0.00014 -0.00004 0.00014 -0.00007 0.00011 -0.00048 -0.00082 -0.00069 -0.00037 -0.00070 -0.00057 -0.00055 -0.00088 -0.00076 0.00048 0.00035 0.00072 0.00059 0.00074 0.00061 -0.00031 -0.00015 -0.00018 -0.00002 -0.00012 -0.00016 -0.00023 -0.00027 0.00004 -0.00015 0.00007 -0.00012 -0.00001 0.00034 -0.00005 -0.00008 -0.00012 -0.00024 0.00013 -0.00006 -0.00002 0.00009 -0.00002 -0.00016 -0.00002 -0.00003 0.00003 -0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00005 -0.00008 -0.00004 0.00004 -0.00004 0.00000 0.00008 -0.00008 0.00006 -0.00001 -0.00024 0.00011 0.00005 0.00001 0.00005 0.00003 0.00017 -0.00005 -0.00014 -0.00005 0.00001 0.00000 -0.00002 -0.00006 0.00005 0.00001 0.00005 0.00015 -0.00021 0.00005 0.00011 -0.00016 0.00003 -0.00004 0.00001 0.00007 -0.00003 -0.00003 0.00053 0.00038 0.00050 -0.00064 -0.00003 -0.00196 -0.00186 -0.00174 -0.00123 -0.00113 -0.00100 0.00028 0.00054 -0.00047 -0.00021 -0.00061 -0.00070 0.00014 0.00006 0.00047 0.00021 0.00028 0.00002 -0.00009 -0.00013 0.00010 0.00006 -0.00003 -0.00002 -0.00009 -0.00016 -0.00015 -0.00022 -0.00033 -0.00031 -0.00038 -0.00034 0.00020 -0.00030 0.00024 -0.00050 0.00004 0.00062 -0.00013 0.00007 -0.00068 -0.00001 -0.00005 0.00009 0.00004 -0.00005 -0.00001 -0.00001 0.00004 0.00018 0.00063 0.00002 -0.00004 -0.00005 -0.00023 0.00012 0.00001 -0.00005 0.00008 -0.00001 -0.00023 -0.00001 -0.00012 -0.00001 0.00003 -0.00005 0.00001 -0.00004 -0.00001 -0.00001 -0.00008 -0.00017 -0.00004 0.00002 -0.00008 -0.00001 0.00007 -0.00006 -0.00004 0.00001 -0.00038 0.00009 0.00009 0.00018 0.00010 0.00012 -0.00002 0.00018 -0.00026 -0.00010 0.00008 -0.00011 0.00002 -0.00005 0.00001 0.00004 -0.00001 0.00011 -0.00010 0.00007 -0.00003 -0.00004 -0.00012 0.00002 0.00010 0.00001 0.00005 -0.00006 0.00080 0.00071 0.00070 -0.00067 -0.00019 -0.00329 -0.00326 -0.00288 -0.00171 -0.00167 -0.00130 0.00092 0.00101 -0.00069 -0.00061 -0.00105 -0.00104 0.00058 0.00060 0.00041 0.00032 0.00024 0.00016 -0.00013 0.00001 0.00003 0.00017 -0.00052 -0.00084 -0.00078 -0.00053 -0.00085 -0.00079 -0.00088 -0.00120 -0.00114 0.00014 0.00055 0.00042 0.00083 0.00023 0.00065 0.00031 -0.00028 -0.00011 -0.00071 -0.00012 -0.00021 -0.00014 -0.00022 -0.00002 -0.00016 0.00006 -0.00008 2.63207 2.83898 2.67966 2.37837 2.37569 2.78766 2.69086 2.64010 2.65590 2.70121 1.93836 2.95158 2.07699 2.88232 2.08825 2.08938 2.56276 2.05811 2.58296 2.06565 2.05872 2.77569 1.85983 2.06427 2.09039 2.12609 2.25575 2.00813 2.01928 1.88887 1.85086 1.87482 1.99394 1.85086 1.99921 1.80092 1.92388 1.94206 1.94957 1.97825 1.86993 1.90407 2.17663 2.20210 2.15262 2.14709 1.98338 2.12196 2.04144 2.11973 1.99855 1.98646 2.29814 2.09619 2.04940 2.13755 2.12141 2.22051 1.94127 2.02247 -0.12417 -2.26932 0.06722 -3.08201 1.99346 -2.23253 -0.01370 -1.07458 0.98262 -3.08174 0.06061 -3.09533 3.12707 -0.02888 3.09507 -0.03433 0.02972 -3.09968 -3.13997 0.01592 -0.00601 -3.13331 3.13907 -0.00219 0.00514 -3.13611 0.13259 -1.95156 2.25960 -1.94620 2.25283 0.18080 2.19700 0.11284 -1.95918 -0.09743 3.07257 1.96890 -1.14429 -2.19988 0.97012 0.02251 -3.10973 3.13518 0.00294 3.13761 -0.01417 -0.01673 3.11468 -0.00904 3.13219 -3.14071 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000030 0.007207 0.001765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.425782e-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 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 13 13 7 12 10 14 7 10 11 10 14 21 8 15 9 16 17 12 18 13 19 20 14 1.3927 1.502 1.418 1.2586 1.2572 1.4753 1.4239 1.3971 1.4055 1.4294 1.0257 1.562 1.0991 1.5253 1.1051 1.1056 1.3562 1.0891 1.3669 1.0931 1.0894 1.4689 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 7 7 10 10 10 14 2 2 2 5 5 8 7 7 7 9 9 16 8 8 12 3 3 5 5 5 13 2 2 9 1 1 11 4 4 6 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 10 11 11 14 21 21 5 8 15 8 15 15 9 16 17 16 17 17 12 18 18 5 6 6 13 19 19 9 20 20 11 14 14 6 13 13 106.5701 118.2762 119.7695 121.8207 129.2452 115.0535 115.7 108.2265 106.0463 107.4408 114.2392 106.0415 114.5358 103.1798 110.2235 111.2729 111.692 113.3605 107.1448 109.0903 124.7181 126.17 123.3386 123.0187 113.6373 121.5799 116.9595 121.4568 114.5045 113.8172 131.6761 120.1098 117.4211 122.4667 121.5472 127.2231 111.2297 -DE/DX = 0.0|-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 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 12 12 12 7 7 10 10 10 11 11 11 7 7 11 11 7 7 10 10 14 14 21 21 10 10 21 21 2 2 2 5 5 5 15 15 15 7 7 16 16 17 17 8 8 18 18 5 5 19 19 1 1 11 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 7 7 7 12 12 7 7 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 5 8 15 9 20 2 8 15 2 8 15 3 6 3 6 13 19 13 19 3 5 3 5 4 13 4 13 9 16 17 9 16 17 9 16 17 12 18 12 18 12 18 2 20 2 20 1 14 1 14 4 6 4 115.8332 -7.1551 -130.0623 3.8901 -176.5756 114.4055 -127.7279 -0.6199 -61.4709 56.3957 -176.4962 3.4198 -177.4069 179.2071 -1.6197 177.395 -1.9073 1.6692 -177.6331 -179.9303 0.8935 -0.3583 -179.5345 179.8625 -0.1259 0.2928 -179.6956 7.6268 -111.7681 129.5102 -111.4788 129.1264 10.4047 125.9289 6.534 -112.1877 -5.59 176.0136 112.7853 -65.611 -126.0571 55.5465 1.2716 -178.158 179.6388 0.2091 179.7787 -0.8 -0.9504 178.471 -0.5169 179.4706 -179.953 -DE/DX = 0.0|-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 0 191.0956031999999 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0.01055 -0.00424 0.11921 -0.06995 0.18503 -0.02313 0.05266 0.07794 0.13102 -0.20025 -0.27480 -0.00691 -0.02784 -0.03509 -0.40092 0.26848 0.13456 0.38189 0.09943 0.41907 0.06288 -0.12803 -0.33976 -0.49291 -0.04969 0.08615 -0.37444 -0.38110 0.40977 -0.46480 0.28511 -0.57595 -0.34195 0.08817 0.05834 0.01621 -0.00772 -0.12313 0.00432 -0.00072 -0.00697 0.00035 -0.00784 -0.00194 -0.00032 0.00122 -0.01018 0.01118 0.00110 0.00059 -0.00177 -0.00741 0.00008 -0.00006 -0.00023 -0.00032 0.00070 -0.00035 -0.00050 -0.00067 0.00048 0.00095 0.00084 0.00012 0.00025 0.00004 0.00728 0.00514 0.02301 0.01959 -0.01971 -0.00475 -0.00353 0.00256 -0.00124 -0.03584 -0.00440 0.00951 -0.01750 -0.00711 0.03420 0.08999 0.04712 -0.03825 -0.00622 -0.01067 0.02273 -0.01193 0.04444 0.02912 0.01384 0.01570 -0.02328 -0.00451 -0.04482 -0.05070 -0.00271 -0.00823 -0.00110 -0.00164 0.03429 0.00053 0.00491 0.00027 0.00522 0.04404 0.88689 -0.24440 1.05794 0.54012 -0.83562 -0.09379 -0.40178 -0.32362 -0.71987 -0.20914 -0.17479 -0.72623 0.32514 -0.20147 -0.13535 0.01295 0.07238 -0.12884 -0.00886 -0.37242 0.05900 -0.24980 -0.52997 0.10469 -0.74010 -0.04816 0.15829 -0.17355 -0.20552 -0.16399 -0.18092 -0.13974 -0.31593 -0.06151 -0.23358 -0.05653 0.06407 -0.15373 -0.22288 -0.00085 0.19519 0.36636 0.19429 -0.02727 -0.17628 0.17625 0.05754 -0.01792 0.03807 -0.00789 0.25188 -0.19406 0.05167 -0.57903 -0.53008 0.18779 -0.11270 1.28230 1.82498 0.12941 0.23138 0.26697 1.46159 -0.63506 -0.65200 -1.11069 -0.50445 -0.41026 -0.04588 -0.21703 -0.19184 0.05384 -0.26050 0.11581 -0.03105 -0.12686 0.53205 -0.52768 0.02491 1.03032 0.51965 -0.05033 -0.03231 -0.14514 -0.13572 -0.10777 -0.01893 0.02023 0.02706 -0.01641 0.05900 0.01191 0.00564 -0.00131 -0.00288 -0.04100 0.00711 0.00436 -0.00022 -0.00982 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13095 0.86132 1.02822 0.90757 1.39121 1.14061 1.40267 0.45766 0.32795 0.48899 1.13235 0.85931 0.95202 0.89920 1.12150 1.19727 1.12463 0.28339 0.33188 0.30546 1.13247 0.85922 0.97199 0.84561 1.28078 1.05844 1.06280 0.41428 0.22395 0.38169 1.13249 0.85918 0.97601 0.84362 1.06841 1.31005 1.01528 0.20752 0.42738 0.35907 1.15908 0.83111 0.82657 0.66326 0.98171 0.97301 1.18022 0.07260 0.01467 0.43007 1.15915 0.83107 0.83267 0.71027 0.97956 1.00285 1.15835 0.11536 0.13939 0.46177 1.17437 0.81401 0.75223 0.55665 0.78123 0.99983 0.79066 0.01380 0.18602 0.03797 1.17418 0.81420 0.73057 0.61570 0.90464 0.91449 0.90143 0.13509 0.17258 0.13586 1.17428 0.81428 0.74695 0.45007 0.88304 0.86542 0.90940 0.17048 0.22419 0.03488 1.17438 0.81439 0.79219 0.09916 0.85374 0.87730 0.80262 0.13354 0.07492 0.14798 1.17423 0.81418 0.75879 0.43006 0.97268 0.86799 0.81625 0.04585 0.06958 0.22902 1.17444 0.81409 0.77848 0.40195 0.79401 0.80662 0.97693 0.11264 0.14656 0.11631 1.17423 0.81409 0.76387 0.30267 0.94306 0.73620 0.90215 -0.01841 0.03274 0.19251 1.17439 0.81410 0.79232 0.20106 0.89884 0.87674 0.77539 0.07543 0.14361 0.16710 0.51256 0.18987 0.51369 0.22929 0.51595 0.22718 0.51281 0.22398 0.50983 0.19250 0.51886 0.21492 0.48306 0.14688 -4.9033 -0.7332 1.7220 5.2484 -86.0529 -87.1858 -77.9009 11.9944 -2.8167 0.8480 -2.3397 -3.4726 5.8123 11.9944 -2.8167 0.8480 -81.5964 -21.9390 -0.9990 0.3614 17.5301 0.9774 2.1568 -3.9696 -2.1414 -3.9853 -2626.6501 -903.5501 -231.1922 134.6109 19.7912 9.9128 -0.9211 5.2004 3.7456 -490.5558 -406.0460 -165.2734 11.6720 2.9946 0.9032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.0956031999999 AuxInfo=1/0/N:9,8,12,11,13,7,14,10,1,6,5,4,3,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,12.1,13.1/rA:21FOO1O1NNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s5;s7;s8;s3s5s6;s5;s2s9;s1s11;s4s6s13;s7;s8;s8;s9;s11;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.143641 0.000000 5.515438 3.827326 0.000000 2.880396 6.216751 4.686719 0.000000 3.682413 2.412173 2.362483 4.142736 0.000000 3.674688 4.548504 2.342483 2.346059 2.368024 0.000000 4.874432 1.501990 2.826211 5.616941 1.475286 3.728829 0.000000 5.270337 2.448045 4.048762 6.454237 2.551188 4.797564 1.562028 0.000000 5.523576 2.333499 5.226598 7.213667 3.435986 5.787817 2.419305 1.525321 0.000000 4.256868 3.456642 1.258599 3.677394 1.423881 1.405468 2.488803 3.684722 4.756215 0.000000 2.391243 2.969219 3.625759 3.663481 1.397076 2.726100 2.484954 3.079744 3.570785 2.465156 0.000000 5.449125 1.418008 5.061650 7.057399 3.328230 5.618988 2.341267 2.349241 1.356179 4.597427 3.491931 0.000000 1.392738 4.219350 4.122765 2.443818 2.412514 2.391912 3.751178 4.380479 4.901011 2.864214 1.366865 4.796077 0.000000 2.445721 4.998966 3.694457 1.257185 2.887467 1.429375 4.361647 5.224461 5.999319 2.561314 2.486256 5.850354 1.468873 0.000000 5.722333 2.110353 2.269633 6.008509 2.068973 3.854794 1.099106 2.252518 3.247625 2.461512 3.355254 3.127313 4.479820 4.791230 0.000000 6.298207 3.136053 4.278387 7.259084 3.338609 5.431789 2.203288 1.105059 2.189473 4.214033 4.084837 3.060675 5.343765 6.038818 2.403535 0.000000 4.751134 3.270167 4.240422 5.991242 2.596861 4.576329 2.217102 1.105639 2.210531 3.690343 2.827176 3.162119 3.959671 4.829286 2.948505 1.778745 0.000000 6.073474 3.376336 6.250642 8.004039 4.416540 6.727481 3.477023 2.324869 1.089101 5.756155 4.376207 2.183755 5.635395 6.827540 4.275168 2.760396 2.735074 0.000000 2.650078 2.810880 4.487330 4.583555 2.128705 3.818093 2.643210 2.830277 2.890862 3.428737 1.093100 2.878994 2.150028 3.485067 3.692708 3.926709 2.621484 3.554259 0.000000 5.924066 2.108381 5.925639 7.685247 4.215100 6.392475 3.340272 3.426068 2.234025 5.449099 4.225596 1.089431 5.427794 6.529108 4.055689 4.085520 4.200314 2.724121 3.529702 0.000000 4.510062 5.378353 2.528815 2.536233 3.286453 1.025745 4.538435 5.648042 6.715036 2.061183 3.751780 6.529816 3.324035 2.089714 4.469826 6.172549 5.443831 7.672852 4.843510 7.299749 0.000000 1.1903892 0.4854294 0.3777134 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4493 LenP2D= 15779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.92D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -742.864657542575 -742.504828325629 0.359829216946 -742.937176635013 -0.432348309384 -743.155186380549 -0.218009745535 -743.156701449752 -0.001515069204 -743.162591235629 -0.005889785877 -743.162936346626 -0.000345110997 -743.163014134705 -0.000077788078 -743.163031338399 -0.000017203695 -743.163033756862 -0.000002418463 -743.163114881383 -0.000081124520 -743.163114717170 0.000000164213 -743.163115024476 -0.000000307306 -743.163115054883 -0.000000030407 -743.163115069234 -0.000000014351 -743.163115070825 -0.000000001591 -743.163115070855 -0.000000000030 -743.163115070883 -0.000000000029 -743.163115070860 0.000000000024 -743.163115071 19 7.410886815200e+02 -3.549713772206e+03 1.161568244733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92912292e+00 -2.88463680e-01 6.77473256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.010325218 -0.032254547 -0.000336648 0.003044698 0.000556880 -0.021231977 -0.016026080 0.033843460 0.001079080 0.052615143 0.000984518 -0.000437673 0.012066899 0.008036365 -0.000116488 -0.007721579 0.002101448 0.000573916 0.011814491 0.027776194 0.018571443 -0.005716828 0.005616135 0.018284657 -0.017260463 -0.013188898 0.017220726 0.011213662 -0.013178738 -0.002950736 -0.022271531 -0.011701478 -0.000253780 -0.025250773 -0.020645094 -0.030734805 0.013921408 0.028277142 0.000291992 -0.025447586 -0.021203295 -0.000181334 0.008075503 0.004982712 -0.001366876 0.001440950 0.004609004 0.005116954 0.008511519 -0.001704503 0.003474166 -0.004505107 -0.004024067 0.003092659 -0.006761959 -0.002844207 -0.000897131 -0.004761321 -0.003283136 -0.009118162 0.002693738 0.007244105 -0.000079982 0.052615143 0.014919895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.182916760877 -743.182956012617 -0.000039251740 -743.182953093011 0.000002919606 -743.182956449583 -0.000003356572 -743.182956486558 -0.000000036975 -743.182956526716 -0.000000040159 -743.182956529391 -0.000000002674 -743.182956529474 -0.000000000084 -743.182956529497 -0.000000000023 -743.182956529508 -0.000000000011 -743.182956530 10 7.399573345390e+02 -3.517254823976e+03 1.146132311136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 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 -24.301745 -18.817316 -18.773870 -18.770666 -14.096818 -14.076606 -10.072243 -10.044778 -10.027068 -10.020172 -9.996398 -9.977548 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13100 0.86129 1.02941 0.91572 1.39980 1.10958 1.40429 0.47275 0.34023 0.49693 1.13245 0.85925 0.95604 0.91397 1.15597 1.13390 1.10710 0.34313 0.31151 0.32416 1.13253 0.85917 0.97458 0.85869 1.27168 1.04067 1.06740 0.42049 0.23446 0.39109 1.13256 0.85911 0.98005 0.85845 1.03591 1.31125 1.01742 0.21266 0.43867 0.36577 1.15918 0.83106 0.82811 0.69001 0.97246 0.96185 1.16133 0.09227 0.03201 0.43296 1.15921 0.83106 0.83148 0.73253 0.97361 0.99102 1.14889 0.12686 0.15427 0.46466 1.17452 0.81400 0.75328 0.58278 0.75296 0.99400 0.76342 0.00900 0.18440 0.04643 1.17427 0.81425 0.72870 0.64387 0.90071 0.88824 0.89074 0.15820 0.13454 0.13808 1.17436 0.81432 0.74789 0.48024 0.85491 0.87085 0.88966 0.21677 0.19470 0.02715 1.17444 0.81440 0.79377 0.11524 0.84596 0.86647 0.79343 0.13563 0.05946 0.15354 1.17432 0.81420 0.76224 0.46262 0.96207 0.85599 0.79611 0.03846 0.06266 0.22288 1.17454 0.81412 0.77980 0.43481 0.78702 0.77084 0.96957 0.14776 0.12018 0.11043 1.17434 0.81410 0.76326 0.35168 0.92898 0.70710 0.90030 -0.04105 0.02180 0.20659 1.17450 0.81413 0.79192 0.22694 0.88701 0.85216 0.76712 0.06118 0.13815 0.17205 0.50842 0.20257 0.50895 0.23511 0.50891 0.24711 0.50777 0.23461 0.50344 0.20020 0.51019 0.22610 0.47938 0.14891 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F O O O N N C C C C C C C C H H H H H H H -0.160989 -0.237486 -0.250761 -0.211858 -0.161240 -0.413562 -0.074779 -0.471598 -0.270847 0.247658 -0.151548 -0.109063 0.172896 0.114847 0.289013 0.255944 0.243980 0.257619 0.296359 0.263705 0.371709 0.00000 -1.98154839e+00 -3.37225075e-01 7.33885293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0366 -0.8571 1.8654 5.4389 -87.0926 -87.8720 -77.8773 12.5372 -2.5130 1.0103 -2.8120 -3.5914 6.4034 12.5372 -2.5130 1.0103 -75.4950 -21.0045 -1.3821 -5.6349 16.4695 6.3040 0.5781 -4.9949 -2.8668 -7.3623 -2699.3906 -966.9431 -237.6739 140.2906 46.4541 20.4565 -17.6449 28.5897 -5.5272 -493.9895 -410.9655 -175.6217 11.3365 9.3220 6.4277 0 -743.1829565 4.686E-9 6.662E-5 -2.0906439,-2.670095,4.7607389,9.3210986,-1.8683263,0.751138 C01 [X(C8H7F1N2O3)] -1.9815484 -0.3372251 0.7338853 @ 0.000002050 -0.000031588 0.000000754 -0.000058008 -0.000056121 -0.000148792 0.000008984 -0.000083881 -0.000016114 -0.000146559 0.000013086 0.000007233 -0.000117625 -0.000091373 0.000041276 -0.000100182 0.000123191 0.000009800 0.000137529 0.000005005 0.000200431 0.000034193 0.000037186 -0.000082810 0.000066974 -0.000009092 -0.000027072 0.000091836 0.000110146 -0.000010222 -0.000020835 0.000085088 -0.000012915 -0.000042953 0.000056338 0.000028119 -0.000037310 0.000026469 0.000005655 0.000201583 -0.000123148 -0.000009088 -0.000022573 -0.000006774 -0.000010836 -0.000003833 0.000004278 0.000004897 -0.000022948 -0.000006733 -0.000004358 -0.000017611 0.000021933 -0.000001333 0.000026517 -0.000024252 0.000010760 0.000004385 -0.000015150 0.000015821 0.000016388 -0.000034610 -0.000001207 191.0956031999999 AuxInfo=1/0/N:9,8,12,11,13,7,14,10,1,6,5,4,3,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,12.1,13.1/rA:21FOO1O1NNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s5;s7;s8;s3s5s6;s5;s2s9;s1s11;s4s6s13;s7;s8;s8;s9;s11;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000125711 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.0956031999999 0 1 AuxInfo=1/0/N:9,8,12,11,13,7,14,10,1,6,5,4,3,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,12.1,13.1/rA:21FOO1O1NNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s5;s7;s8;s3s5s6;s5;s2s9;s1s11;s4s6s13;s7;s8;s8;s9;s11;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5301.inp" -scrdir="/scratch/" chk=000125711-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000201 0.000068 0.009775 0.002708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.935249e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.9821972160 154 364 154 51 51 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 21 21 21 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 0 191.0956031999999 AuxInfo=1/0/N:9,8,12,11,13,7,14,10,1,6,5,4,3,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,12.1,13.1/rA:21FOO1O1NNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s5;s7;s8;s3s5s6;s5;s2s9;s1s11;s4s6s13;s7;s8;s8;s9;s11;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.143642 0.000000 5.515439 3.827326 0.000000 2.880395 6.216751 4.686720 0.000000 3.682413 2.412173 2.362484 4.142735 0.000000 3.674689 4.548505 2.342484 2.346059 2.368024 0.000000 4.874432 1.501990 2.826211 5.616941 1.475286 3.728830 0.000000 5.270337 2.448045 4.048762 6.454236 2.551188 4.797565 1.562028 0.000000 5.523576 2.333499 5.226599 7.213667 3.435986 5.787818 2.419305 1.525320 0.000000 4.256869 3.456642 1.258599 3.677394 1.423881 1.405469 2.488803 3.684723 4.756215 0.000000 2.391243 2.969218 3.625760 3.663481 1.397076 2.726100 2.484954 3.079744 3.570785 2.465157 0.000000 5.449125 1.418008 5.061650 7.057398 3.328230 5.618989 2.341267 2.349240 1.356180 4.597427 3.491931 0.000000 1.392739 4.219350 4.122765 2.443818 2.412513 2.391912 3.751178 4.380479 4.901011 2.864214 1.366865 4.796077 0.000000 2.445722 4.998967 3.694457 1.257184 2.887468 1.429375 4.361647 5.224462 5.999320 2.561315 2.486256 5.850354 1.468873 0.000000 5.722333 2.110353 2.269633 6.008509 2.068973 3.854794 1.099106 2.252518 3.247626 2.461511 3.355254 3.127313 4.479820 4.791231 0.000000 6.298207 3.136053 4.278388 7.259084 3.338608 5.431789 2.203288 1.105059 2.189473 4.214033 4.084837 3.060675 5.343765 6.038819 2.403536 0.000000 4.751135 3.270168 4.240422 5.991242 2.596862 4.576330 2.217103 1.105639 2.210531 3.690343 2.827177 3.162119 3.959672 4.829287 2.948506 1.778745 0.000000 6.073474 3.376336 6.250642 8.004039 4.416539 6.727482 3.477023 2.324869 1.089101 5.756155 4.376207 2.183755 5.635395 6.827540 4.275168 2.760396 2.735074 0.000000 2.650078 2.810880 4.487331 4.583555 2.128705 3.818094 2.643210 2.830277 2.890861 3.428737 1.093100 2.878993 2.150028 3.485068 3.692708 3.926709 2.621485 3.554259 0.000000 5.924067 2.108381 5.925640 7.685247 4.215101 6.392477 3.340272 3.426067 2.234026 5.449099 4.225596 1.089431 5.427794 6.529109 4.055690 4.085520 4.200314 2.724120 3.529702 0.000000 4.510062 5.378353 2.528815 2.536233 3.286453 1.025745 4.538435 5.648042 6.715035 2.061183 3.751780 6.529816 3.324035 2.089714 4.469826 6.172549 5.443832 7.672852 4.843510 7.299750 0.000000 C8H7FN2O3 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 0 191.0956031999999 AuxInfo=1/0/N:9,8,12,11,13,7,14,10,1,6,5,4,3,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,12.1,13.1/rA:21FOO1O1NNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s5;s7;s8;s3s5s6;s5;s2s9;s1s11;s4s6s13;s7;s8;s8;s9;s11;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1903890 0.4854294 0.3777134 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= 4851 NPrTT= 25515 LenC2= 4493 LenP2D= 15779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.92D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -742.887199983413 -742.395622830047 0.491577153366 -742.868320875645 -0.472698045598 -743.178036539137 -0.309715663492 -743.175789198217 0.002247340920 -743.181769830122 -0.005980631905 -743.182819244321 -0.001049414199 -743.182841437812 -0.000022193491 -743.182846636745 -0.000005198933 -743.182958620468 -0.000111983724 -743.182956431799 0.000002188669 -743.182958965503 -0.000002533704 -743.182958984451 -0.000000018948 -743.182959012853 -0.000000028402 -743.182959018776 -0.000000005923 -743.182959018867 -0.000000000091 -743.182959018876 -0.000000000010 -743.182959018881 -0.000000000004 -743.182959019 18 7.399573103725e+02 -3.517254665206e+03 1.146132198598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 3.39D+02 1.39D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 1.89D+02 2.30D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 6.91D-01 1.44D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 6.74D-04 4.81D-03. 53 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 2.57D-07 6.25D-05. 11 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 2.09D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 4.32D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.684 -0.067 105.128 -3.489 0.266 70.881 283.053 -28.280 211.091 -10.391 -5.631 138.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT866S Sun Jul 2 03:15:46 2017 -24.30175 -18.81732 -18.77387 -18.77067 -14.09682 -14.07661 -10.07224 -10.04478 -10.02707 -10.02017 -9.99640 -9.97755 -9.94469 -9.92778 -1.13374 -1.01661 -0.99819 -0.98035 -0.92438 -0.87726 -0.76218 -0.74771 -0.70522 -0.66028 -0.63006 -0.58928 -0.55850 -0.55221 -0.52450 -0.49410 -0.48881 -0.46523 -0.45752 -0.44846 -0.42563 -0.41147 -0.39993 -0.39633 -0.38649 -0.37756 -0.37217 -0.36269 -0.34950 -0.34446 -0.32981 -0.31854 -0.26730 -0.26544 -0.23807 -0.23142 -0.21570 -0.10203 -0.05958 -0.04039 0.00628 0.02315 0.04821 0.05698 0.06752 0.07620 0.08314 0.08999 0.09949 0.10988 0.11728 0.12739 0.14081 0.15763 0.17579 0.18994 0.20956 0.21367 0.22053 0.23295 0.24460 0.25142 0.26738 0.27121 0.28604 0.29445 0.29815 0.30671 0.31625 0.32363 0.33426 0.33832 0.34043 0.35030 0.36335 0.38029 0.38254 0.40307 0.41046 0.43584 0.44144 0.45043 0.47745 0.49590 0.51428 0.52490 0.53989 0.54631 0.60240 0.60998 0.65107 0.67438 0.70379 0.71456 0.74142 0.75355 0.77397 0.78017 0.80284 0.81194 0.83323 0.84128 0.85523 0.87137 0.90686 0.92059 0.93566 0.95638 0.97740 1.01985 1.02933 1.05826 1.07970 1.08901 1.10361 1.15048 1.16626 1.18272 1.26869 1.33890 1.39236 1.42246 1.64698 1.68387 1.68588 1.92266 22.24536 22.34868 22.36871 22.47836 22.49339 22.56853 22.63388 22.64795 31.42249 31.44408 41.48674 41.51578 41.53341 52.96612 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 F O O O N N C C C C C C C C H H H H H H H -0.160992 -0.237462 -0.250763 -0.211863 -0.161189 -0.413547 -0.074851 -0.471631 -0.270819 0.247636 -0.151575 -0.109072 0.172909 0.114846 0.289031 0.255962 0.243987 0.257612 0.296374 0.263702 0.371705 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 F O O O N N C C C C C C C C -0.160992 -0.237462 -0.250763 -0.211863 -0.161189 -0.041842 0.214180 0.028318 -0.013207 0.247636 0.144800 0.154629 0.172909 0.114846 0.00000 -1.99472033e+00 -3.35017709e-01 6.98270614e-01 1.43683964e+02 -6.70641618e-02 1.05127934e+02 -3.48913097e+00 2.66033168e-01 7.08807354e+01 -11.5296 -7.2048 -0.0013 -0.0010 -0.0006 3.7287 37.4761 70.5812 77.1707 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 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