Gaussian 09 GINC-KIMIK2107 CBGUSER 000123168 EM64L-G09RevD.01 27-Aug-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 102.0703 0 1 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/CRV:7.4,8.1/rA:23O1N4CCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21243.inp" -scrdir="/scratch/" chk=000123168.chk nprocshared=8 mem=21GB #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 000123168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 5 6 9 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.3711 1.502 1.5018 1.5019 1.513 1.0924 1.0945 1.5131 1.0925 1.0945 1.513 1.0925 1.0945 1.0961 1.0945 1.0939 1.0961 1.0944 1.0939 1.0961 1.0944 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 3 3 4 2 2 2 6 6 9 2 2 2 7 7 11 2 2 2 8 8 13 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 109.2635 109.271 109.2608 109.6769 109.6713 109.6815 109.2281 108.155 108.3042 108.08 112.4036 110.5796 109.2223 108.2106 108.3177 107.9716 112.4509 110.5788 109.2332 108.1733 108.312 108.0334 112.4077 110.5917 109.0878 112.0545 113.7375 105.7981 107.1432 108.607 109.0808 112.0585 113.7515 105.8073 107.1306 108.5985 109.086 112.0468 113.7507 105.7889 107.1378 108.6162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -60.2499 57.1547 177.0299 179.9969 -62.5984 57.2768 59.4875 176.8921 -63.2327 -59.7447 57.5586 177.4722 60.0039 177.3072 -62.7792 -179.4928 -62.1895 57.7241 -60.2573 57.1048 177.0094 -179.9964 -62.6342 57.2704 59.497 176.8592 -63.2363 166.1123 -77.0782 46.5802 48.6603 165.4698 -70.8717 -73.6521 43.1574 166.8159 166.2808 -76.9004 46.7607 48.8268 165.6455 -70.6933 -73.44 43.3787 167.0399 165.9488 -77.2586 46.4163 48.4984 165.291 -71.0341 -73.7996 42.9929 166.6679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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= 3081 NPrTT= 15091 LenC2= 3043 LenP2D= 11051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00346 0.00492 0.00585 0.00595 0.00615 0.03679 0.03767 0.04093 0.04747 0.05008 0.05015 0.05122 0.05401 0.05576 0.05593 0.06078 0.06087 0.06106 0.06484 0.07235 0.08040 0.08207 0.08380 0.12073 0.12103 0.12224 0.14978 0.15990 0.16000 0.16000 0.16002 0.16004 0.16032 0.16201 0.16242 0.17333 0.19100 0.22027 0.25090 0.26541 0.30959 0.31103 0.31276 0.32184 0.32821 0.33203 0.33738 0.34117 0.34122 0.34211 0.34295 0.34300 0.34305 0.34342 0.34362 0.34367 0.34390 0.34520 0.34530 0.35195 0.36069 0.45301 RFO step: Lambda=-2.79790426D-06. 1 2 3 0.00125588 0.00000207 0.00000000 0.00000139 0.00000058 0.00000058 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 A38 A39 A40 A41 A42 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 2.68744 2.93814 2.93731 2.93847 2.89281 2.08055 2.09351 2.89272 2.08053 2.09339 2.89246 2.08062 2.09362 2.08694 2.08599 2.08729 2.08695 2.08626 2.08742 2.08705 2.08607 2.08713 1.92493 1.92509 1.92447 1.89599 1.89621 1.89648 1.95384 1.82784 1.88757 1.91183 1.97175 1.90502 1.95258 1.82840 1.88745 1.91152 1.97267 1.90522 1.95368 1.82759 1.88803 1.91133 1.97198 1.90522 1.91505 1.97548 1.87444 1.88145 1.90732 1.90951 1.91532 1.97642 1.87353 1.88158 1.90729 1.90910 1.91461 1.97634 1.87455 1.88127 1.90706 1.90938 -0.87399 1.19605 -3.05727 -2.98578 -0.91574 1.11412 1.23719 -2.97596 -0.94610 -0.86867 1.20068 -3.05219 1.24303 -2.97081 -0.94049 -2.98011 -0.91076 1.11955 -0.86909 1.20011 -3.05290 -2.98055 -0.91135 1.11882 1.24273 -2.97125 -0.94108 2.83220 -1.34867 0.76081 0.81266 2.91497 -1.25873 -1.31499 0.78732 2.89680 2.82855 -1.35134 0.75759 0.80925 2.91254 -1.26172 -1.31906 0.78423 2.89316 2.83383 -1.34702 0.76292 0.81499 2.91733 -1.25591 -1.31271 0.78963 2.89957 -0.00101 0.00018 0.00032 0.00026 -0.00007 0.00002 0.00006 -0.00004 0.00002 0.00004 -0.00003 0.00001 0.00005 0.00005 0.00010 0.00000 0.00006 0.00009 0.00000 0.00006 0.00009 0.00000 -0.00002 0.00006 0.00004 -0.00002 0.00000 -0.00006 -0.00011 -0.00005 0.00012 0.00007 -0.00004 0.00001 -0.00002 -0.00007 0.00008 0.00007 -0.00007 0.00001 -0.00007 -0.00003 0.00009 0.00006 -0.00005 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00006 -0.00006 -0.00002 0.00003 0.00003 0.00006 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00006 -0.00003 -0.00002 -0.00005 -0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00003 0.00005 -0.00005 -0.00005 -0.00003 0.00003 0.00003 0.00005 0.00000 -0.00001 0.00002 -0.00004 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00165 0.00042 0.00035 0.00030 0.00019 -0.00002 0.00009 0.00010 0.00007 0.00012 0.00004 0.00005 0.00005 0.00024 0.00030 -0.00014 0.00022 0.00030 -0.00010 0.00025 0.00034 -0.00013 0.00051 0.00056 0.00061 -0.00059 -0.00049 -0.00066 0.00054 0.00014 0.00029 0.00024 -0.00124 0.00013 0.00017 0.00028 0.00029 0.00029 -0.00096 0.00002 0.00030 0.00032 0.00018 0.00026 -0.00109 0.00013 0.00009 -0.00011 0.00140 -0.00062 -0.00021 -0.00056 0.00021 -0.00010 0.00119 -0.00056 -0.00024 -0.00050 0.00011 -0.00005 0.00120 -0.00053 -0.00020 -0.00054 -0.00058 0.00007 0.00042 -0.00121 -0.00056 -0.00021 0.00018 0.00083 0.00118 0.00034 0.00095 0.00125 0.00094 0.00155 0.00185 -0.00034 0.00027 0.00056 0.00074 0.00140 0.00179 0.00004 0.00071 0.00109 0.00139 0.00205 0.00244 -0.00029 -0.00109 -0.00091 -0.00093 -0.00173 -0.00154 -0.00043 -0.00123 -0.00104 -0.00024 -0.00088 -0.00076 -0.00087 -0.00151 -0.00139 -0.00046 -0.00109 -0.00097 -0.00004 -0.00068 -0.00056 -0.00077 -0.00141 -0.00129 -0.00038 -0.00102 -0.00090 -0.00194 0.00061 0.00118 0.00098 -0.00046 0.00003 0.00006 -0.00028 0.00002 -0.00003 -0.00021 -0.00001 0.00006 -0.00002 0.00011 0.00002 0.00003 0.00008 -0.00002 0.00000 0.00005 0.00000 0.00002 0.00097 0.00066 -0.00043 -0.00056 -0.00070 -0.00124 -0.00056 0.00067 0.00024 0.00038 0.00046 -0.00023 -0.00072 0.00040 0.00035 0.00002 0.00013 -0.00072 -0.00020 0.00035 0.00035 0.00009 0.00012 -0.00004 0.00005 -0.00040 0.00026 -0.00020 0.00032 0.00011 0.00000 -0.00046 0.00018 -0.00001 0.00018 0.00011 -0.00009 -0.00027 0.00019 0.00008 -0.00002 0.00257 0.00188 0.00244 0.00164 0.00095 0.00152 0.00304 0.00235 0.00291 0.00094 0.00081 0.00079 0.00129 0.00116 0.00113 -0.00002 -0.00015 -0.00018 -0.00113 -0.00120 -0.00101 -0.00121 -0.00128 -0.00108 0.00002 -0.00005 0.00014 -0.00069 -0.00035 -0.00019 0.00057 0.00091 0.00107 -0.00046 -0.00012 0.00004 -0.00101 -0.00070 -0.00080 -0.00020 0.00010 0.00000 -0.00064 -0.00034 -0.00043 -0.00009 0.00017 -0.00009 0.00036 0.00063 0.00036 -0.00011 0.00016 -0.00011 -0.00359 0.00103 0.00153 0.00128 -0.00027 0.00001 0.00015 -0.00018 0.00008 0.00010 -0.00017 0.00004 0.00011 0.00022 0.00042 -0.00013 0.00024 0.00039 -0.00012 0.00025 0.00039 -0.00014 0.00053 0.00153 0.00127 -0.00102 -0.00105 -0.00136 -0.00069 -0.00042 0.00096 0.00048 -0.00086 0.00060 -0.00006 -0.00044 0.00068 0.00065 -0.00094 0.00015 -0.00042 0.00012 0.00053 0.00062 -0.00100 0.00024 0.00005 -0.00006 0.00100 -0.00036 -0.00041 -0.00024 0.00033 -0.00011 0.00073 -0.00039 -0.00025 -0.00033 0.00022 -0.00014 0.00093 -0.00034 -0.00012 -0.00056 0.00199 0.00195 0.00286 0.00043 0.00039 0.00130 0.00322 0.00318 0.00409 0.00128 0.00176 0.00203 0.00223 0.00271 0.00298 -0.00036 0.00011 0.00039 -0.00040 0.00020 0.00078 -0.00117 -0.00057 0.00001 0.00141 0.00200 0.00258 -0.00098 -0.00145 -0.00110 -0.00035 -0.00082 -0.00047 -0.00088 -0.00135 -0.00100 -0.00125 -0.00158 -0.00156 -0.00107 -0.00141 -0.00139 -0.00110 -0.00143 -0.00141 -0.00013 -0.00050 -0.00065 -0.00041 -0.00079 -0.00093 -0.00049 -0.00086 -0.00101 2.68385 2.93917 2.93884 2.93975 2.89254 2.08056 2.09366 2.89254 2.08061 2.09349 2.89230 2.08066 2.09373 2.08716 2.08641 2.08716 2.08719 2.08664 2.08729 2.08730 2.08646 2.08699 1.92546 1.92662 1.92575 1.89496 1.89516 1.89512 1.95315 1.82742 1.88853 1.91231 1.97089 1.90562 1.95252 1.82797 1.88813 1.91216 1.97173 1.90538 1.95326 1.82771 1.88856 1.91195 1.97098 1.90546 1.91510 1.97543 1.87544 1.88109 1.90691 1.90927 1.91564 1.97631 1.87426 1.88120 1.90704 1.90877 1.91483 1.97620 1.87548 1.88093 1.90695 1.90883 -0.87200 1.19800 -3.05441 -2.98535 -0.91535 1.11542 1.24041 -2.97278 -0.94201 -0.86739 1.20244 -3.05016 1.24525 -2.96810 -0.93752 -2.98047 -0.91065 1.11994 -0.86949 1.20031 -3.05212 -2.98172 -0.91192 1.11883 1.24414 -2.96925 -0.93850 2.83122 -1.35012 0.75971 0.81230 2.91415 -1.25920 -1.31588 0.78597 2.89580 2.82731 -1.35292 0.75603 0.80817 2.91113 -1.26310 -1.32016 0.78280 2.89175 2.83370 -1.34752 0.76227 0.81458 2.91655 -1.25685 -1.31320 0.78877 2.89856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001012 0.000110 0.004976 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.354919e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 5 6 9 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.4221 1.5548 1.5544 1.555 1.5308 1.101 1.1078 1.5308 1.101 1.1078 1.5306 1.101 1.1079 1.1044 1.1039 1.1045 1.1044 1.104 1.1046 1.1044 1.1039 1.1045 -DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A38 A39 A40 A41 A42 1 1 1 3 3 4 2 2 2 6 6 9 2 2 2 7 7 11 2 2 2 8 8 13 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 110.2904 110.2993 110.2641 108.632 108.6449 108.6602 111.9468 104.7274 108.1496 109.5397 112.9728 109.1499 111.8747 104.7598 108.1429 109.5219 113.0254 109.1612 111.9374 104.7133 108.176 109.5112 112.9862 109.161 109.7244 113.1869 107.3973 107.7993 109.2814 109.4069 109.7395 113.2405 107.3452 107.8068 109.2794 109.3835 109.6991 113.236 107.404 107.7888 109.2668 109.3996 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 -50.0757 68.5286 -175.1689 -171.0724 -52.4681 63.8344 70.8858 -170.5098 -54.2074 -49.7711 68.794 -174.8775 71.2201 -170.2148 -53.8863 -170.7478 -52.1827 64.1457 -49.7954 68.7614 -174.9184 -170.7731 -52.2163 64.1039 71.203 -170.2402 -53.92 162.2731 -77.2732 43.5913 46.5618 167.0155 -72.12 -75.3436 45.1101 165.9746 162.0643 -77.4259 43.4067 46.3665 166.8763 -72.2911 -75.5765 44.9333 165.7659 162.3664 -77.1783 43.7122 46.6956 167.1508 -71.9586 -75.2126 45.2427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/CRV:7.4,8.1/rA:23O1N4CCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.371105 0.000000 2.344069 1.501970 0.000000 2.344071 1.501842 2.455711 0.000000 2.343954 1.501879 2.455656 2.455705 0.000000 2.810057 2.458052 1.513036 3.789613 2.875511 0.000000 2.804973 2.457911 2.880939 1.513100 3.789586 4.260869 0.000000 2.810097 2.458050 3.789662 2.875805 1.513031 4.257255 4.253863 0.000000 2.561464 2.114676 1.092439 2.690640 3.394428 2.123355 2.491277 4.567215 0.000000 3.274550 2.118142 1.094533 2.649530 2.699022 2.179365 3.210687 4.082547 1.797784 0.000000 2.565459 2.115294 3.395116 1.092458 2.688024 4.567931 2.122024 2.482575 3.662659 3.658225 0.000000 3.274782 2.118187 2.695419 1.094510 2.653375 4.080191 2.179984 3.208861 3.080446 2.422291 1.797773 0.000000 2.561262 2.114885 2.691142 3.394643 1.092511 2.485844 4.567126 2.122802 3.660699 3.086519 3.658719 3.662665 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-0.85769 0.86805 1.04323 -1.26020 1.10290 -0.75311 0.77970 -0.49377 0.08278 -0.04429 -0.39320 -0.09189 -0.23249 -0.07344 0.02707 -0.09076 -0.09413 0.04809 -0.07383 -0.01345 -0.02385 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13268 0.85911 0.96047 0.98529 1.29150 1.29163 0.73345 0.51832 0.51829 0.17486 1.15950 0.83068 0.85069 0.71996 1.00568 1.00566 0.97031 0.15776 0.15780 0.07249 1.17433 0.81406 0.74318 0.57757 0.84550 0.87364 0.92258 0.04065 0.14460 0.16099 1.17433 0.81406 0.74309 0.57792 0.79009 0.92968 0.92211 0.08895 0.09681 0.16060 1.17433 0.81406 0.74316 0.57763 0.94307 0.77563 0.92306 0.14803 0.03649 0.16196 1.17417 0.81432 0.72384 0.68776 0.86863 0.92262 0.94855 0.14473 0.21487 0.24185 1.17417 0.81432 0.72388 0.68748 0.92149 0.86940 0.94879 0.22291 0.13590 0.24232 1.17417 0.81432 0.72382 0.68780 0.89630 0.89498 0.94852 0.17095 0.18909 0.24164 0.51719 0.22171 0.52029 0.28499 0.51724 0.22136 0.52027 0.28491 0.51717 0.22116 0.52030 0.28474 0.51294 0.27028 0.51827 0.26755 0.50385 0.21255 0.51294 0.27067 0.51829 0.26792 0.50376 0.21220 0.51297 0.27013 0.51827 0.26784 0.50381 0.21256 0.0095 0.0104 -4.0954 4.0954 -48.6266 -48.6332 -56.8221 -0.0041 0.0070 0.0159 2.7340 2.7274 -5.4615 -0.0041 0.0070 0.0159 -2.5310 0.6251 -3.3598 2.5848 -0.6322 3.1135 0.0011 0.0094 3.1143 0.0158 -615.8949 -614.2346 -192.5090 -0.0649 2.8618 -0.0390 1.5263 -0.0604 -0.0305 -205.0184 -137.6877 -137.5225 -1.4677 -2.8073 0.0044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/CRV:7.4,8.1/rA:23O1N4CCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.422134 0.000000 2.444055 1.554798 0.000000 2.443820 1.554359 2.525402 0.000000 2.443812 1.554972 2.526104 2.525990 0.000000 2.868660 2.557316 1.530808 3.898761 3.114878 0.000000 2.864235 2.555828 3.116559 1.530762 3.898140 4.425106 0.000000 2.865530 2.557170 3.898721 3.118198 1.530626 4.421749 4.423574 0.000000 2.700406 2.121297 1.100980 2.612902 3.440457 2.164005 2.619147 4.666707 0.000000 3.378254 2.172046 1.107836 2.766461 2.685226 2.212343 3.566415 4.164760 1.799911 0.000000 2.702927 2.121351 3.439748 1.100968 2.611597 4.666875 2.163728 2.619776 3.644690 3.684838 0.000000 3.377740 2.171530 2.681722 1.107774 2.769614 4.161193 2.212902 3.571449 2.851101 2.458259 1.799979 0.000000 2.701901 2.121281 2.611266 3.439732 1.101015 2.614628 4.665473 2.163507 3.642587 2.852577 3.643586 3.686818 0.000000 3.378233 2.172592 2.769923 2.683430 1.107898 3.566697 4.163507 2.212394 3.689183 2.464950 2.849161 2.463226 1.800115 0.000000 3.783721 3.491383 2.168894 4.656732 4.160390 1.104361 4.960207 5.511352 2.415549 2.653475 5.538881 4.820606 3.671388 4.481515 0.000000 3.433098 2.991553 2.211906 4.408402 2.973546 1.103858 5.209199 4.276518 3.099026 2.521630 5.049901 4.552333 2.181314 3.332946 1.784211 0.000000 2.359207 2.636852 2.138810 4.052442 3.314650 1.104546 4.423426 4.335832 2.546712 3.081758 4.686361 4.579161 2.804349 4.045126 1.801449 1.802438 0.000000 3.778844 3.489820 4.162156 2.169049 4.655855 5.514509 1.104364 4.957756 3.676309 4.481405 2.414354 2.655893 5.537316 4.823161 6.048582 6.260973 5.511341 0.000000 3.429278 2.992026 2.977735 2.212630 4.411009 4.282334 1.104000 5.210323 2.187525 3.336096 3.099202 2.522427 5.051788 4.558481 4.583193 5.160926 4.428706 1.784413 0.000000 2.351510 2.632912 3.315003 2.138132 4.047924 4.338568 1.104613 4.417867 2.807782 4.043850 2.546919 3.081333 4.680630 4.577670 4.904736 5.184072 4.064438 1.801485 1.802348 0.000000 3.782228 3.491366 4.656333 4.162706 2.168457 4.955885 5.512829 1.104421 5.538366 4.823996 3.675418 4.484532 2.415309 2.652329 6.044025 4.576310 4.900913 6.045631 6.262120 5.506327 0.000000 3.427708 2.991245 4.410141 2.977382 2.212378 5.207601 4.278341 1.103900 5.051909 4.558002 2.185053 3.341013 3.099278 2.523178 6.259940 5.156575 5.182757 4.578217 5.159709 4.420803 1.784174 0.000000 2.356277 2.637521 4.051227 3.321172 2.138678 4.418855 4.340688 1.104461 4.684584 4.581239 2.815096 4.051948 2.545072 3.082014 5.507098 4.422153 4.060308 4.905740 5.187847 4.062361 1.801266 1.802322 0.000000 1.9319119 1.9300480 1.2291822 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= 109 110 110 110 110 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 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= 3081 NPrTT= 15091 LenC2= 3037 LenP2D= 10931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -366.712545768648 -366.791489288185 -0.078943519537 -366.907098131615 -0.115608843430 -366.193677298486 0.713420833129 -366.973265725355 -0.779588426868 -367.024003505318 -0.050737779963 -367.028062281572 -0.004058776254 -367.028140067330 -0.000077785757 -367.028144353876 -0.000004286546 -367.028036687414 0.000107666462 -367.028036885345 -0.000000197931 -367.028036885032 0.000000000313 -367.028036911724 -0.000000026691 -367.028036912515 -0.000000000791 -367.028036912624 -0.000000000109 -367.028036912638 -0.000000000014 -367.028036912641 -0.000000000003 -367.028036913 17 3.657780514066e+02 -1.736757413975e+03 5.632105507685e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19677437. IVT= 56436 IEndB= 56436 NGot= 2818572288 MDV= 2799877288 LenX= 2799877288 LenY= 2799864747 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.73264924e-03 4.11073120e-03 -1.61125881e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000090549 -0.000044752 0.047936699 0.000284845 0.000153386 -0.006512522 0.013753407 -0.003685803 0.001492026 -0.010512606 -0.010150256 0.001529325 -0.003747559 0.013948649 0.001480974 0.018909433 -0.004011031 -0.008156025 -0.012731725 -0.014499092 -0.008185493 -0.006037184 0.018343332 -0.008199395 -0.005524312 -0.001672214 0.000939198 0.002206205 -0.003481622 -0.009180227 0.001326728 0.005645070 0.000930020 -0.004169306 -0.000204758 -0.009217941 0.004132410 -0.004066205 0.000955538 0.002002703 0.003643325 -0.009121406 0.004012663 -0.005754753 -0.000944100 0.003874557 0.005274214 -0.002792213 -0.008480090 0.000109975 0.004868906 -0.007000660 -0.000583583 -0.001028528 0.002797602 -0.005964044 -0.002762862 0.004344986 0.007332841 0.004802269 0.003003535 0.006374865 -0.000896604 -0.006496766 0.000665189 -0.002837979 0.004141683 -0.007372735 0.004900339 0.047936699 0.008755392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -367.043157303364 -367.043203836243 -0.000046532878 -367.043203367415 0.000000468828 -367.043204564535 -0.000001197120 -367.043161699783 0.000042864752 -367.043161746408 -0.000000046625 -367.043161764908 -0.000000018500 -367.043161797016 -0.000000032108 -367.043161799114 -0.000000002098 -367.043161799166 -0.000000000052 -367.043161799175 -0.000000000009 -367.043161799 11 3.651047136044e+02 -1.712339265661e+03 5.514730428974e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19675325. IVT= 56436 IEndB= 56436 NGot= 2818572288 MDV= 2799877288 LenX= 2799877288 LenY= 2799864747 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -18.675819 -14.110324 -9.932021 -9.931994 -9.931950 -9.882400 -9.882271 -9.882159 -0.931036 -0.739110 -0.698413 -0.698400 -0.639003 -0.568360 -0.568199 -0.505413 -0.443250 -0.443228 -0.416192 -0.402042 -0.401917 -0.353491 -0.349282 -0.338049 -0.337992 -0.326474 -0.314501 -0.314450 -0.297460 -0.297427 -0.295565 -0.142399 -0.142362 0.053902 0.074817 0.082089 0.082194 0.100461 0.100586 0.100684 0.123260 0.137150 0.137229 0.151757 0.151880 0.164768 0.179879 0.179983 0.185063 0.196646 0.196725 0.212046 0.212339 0.222162 0.247192 0.266582 0.270066 0.270171 0.300232 0.302590 0.302806 0.316970 0.330289 0.330388 0.341543 0.410574 0.410759 0.436151 0.436347 0.443891 0.492378 0.498428 0.498815 0.624691 0.715108 0.764098 0.764210 0.806670 0.857600 0.858422 0.880240 0.922475 0.922829 0.979695 1.001546 1.001826 1.039026 1.039154 1.074553 1.096900 1.121116 1.121525 1.158272 1.164081 1.164703 1.235496 1.235589 1.319804 1.336531 1.337188 1.539495 1.666148 22.481842 22.555371 22.555486 22.643254 22.648530 22.648794 31.457225 41.566643 29.121819 22.051277 15.957270 15.957558 15.957796 15.956591 15.956589 15.956592 2.056502 2.189405 1.398506 1.398542 1.563215 1.380515 1.380849 1.649841 1.189746 1.190027 1.214416 0.974504 0.974769 1.238195 1.313124 1.218850 1.218273 1.154181 1.197584 1.197202 1.184428 1.183553 1.650166 2.260137 2.260332 1.839206 1.620724 1.168097 1.165399 2.016590 1.658767 1.618802 1.236882 0.907866 0.909423 1.114602 1.114265 1.289140 1.207446 1.205662 1.111483 1.135915 1.136609 1.111376 1.116572 1.682461 1.440374 1.363431 1.347914 1.349004 0.948101 1.593469 1.593332 1.307881 2.005905 2.006221 2.175590 2.041929 2.039611 1.742993 1.740572 2.331994 1.674862 1.883316 1.882657 2.508945 2.274254 2.437417 2.438239 2.510429 2.833445 2.835212 2.990729 3.073779 3.073119 3.152409 2.968246 2.971747 2.580803 2.583261 2.748988 2.591273 2.574851 2.575325 2.511722 2.656641 2.655372 2.649385 2.648947 2.819388 2.723412 2.724606 4.348694 5.069754 57.400435 57.411888 57.411898 57.380099 57.383440 57.383456 80.067792 105.847874 3.651047136044D+02 PT471.400S 2017-08-27T10:08:11.000+02:00 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 O N C C C C C C H H H H H H H H H H H H H H H -0.465596 0.069464 -0.297101 -0.297653 -0.297432 -0.741331 -0.740651 -0.741584 0.261097 0.194724 0.261392 0.194817 0.261677 0.194964 0.216780 0.214186 0.283600 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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 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 -18.67582 -14.11032 -9.93202 -9.93199 -9.93195 -9.88240 -9.88227 -9.88216 -0.93104 -0.73911 -0.69841 -0.69840 -0.63900 -0.56836 -0.56820 -0.50541 -0.44325 -0.44323 -0.41619 -0.40204 -0.40192 -0.35349 -0.34928 -0.33805 -0.33799 -0.32647 -0.31450 -0.31445 -0.29746 -0.29743 -0.29556 -0.14240 -0.14236 0.05390 0.07482 0.08209 0.08219 0.10046 0.10059 0.10068 0.12326 0.13715 0.13723 0.15176 0.15188 0.16477 0.17988 0.17998 0.18506 0.19665 0.19673 0.21205 0.21234 0.22216 0.24719 0.26658 0.27007 0.27017 0.30023 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13277 0.85905 0.96814 0.98588 1.28417 1.28428 0.70796 0.52744 0.52724 0.18499 1.15967 0.83063 0.85027 0.76622 0.98206 0.98195 0.94407 0.18228 0.18242 0.10626 1.17441 0.81409 0.74092 0.60208 0.82964 0.86754 0.90526 0.05079 0.14986 0.14562 1.17441 0.81409 0.74096 0.60199 0.77800 0.92005 0.90463 0.09471 0.10617 0.14516 1.17441 0.81409 0.74090 0.60226 0.93875 0.75845 0.90525 0.15549 0.04511 0.14553 1.17421 0.81437 0.72362 0.69007 0.86240 0.91635 0.94180 0.14222 0.20884 0.22612 1.17421 0.81437 0.72361 0.68996 0.91145 0.86714 0.94193 0.20983 0.14131 0.22615 1.17421 0.81437 0.72365 0.68984 0.89416 0.88441 0.94197 0.17451 0.17614 0.22630 0.51535 0.24498 0.51441 0.29092 0.51538 0.24550 0.51444 0.29069 0.51538 0.24527 0.51437 0.29089 0.50838 0.27966 0.51295 0.28304 0.49739 0.22339 0.50839 0.27982 0.51288 0.28317 0.49724 0.22326 0.50836 0.27993 0.51291 0.28314 0.49739 0.22322 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 O N C C C C C C H H H H H H H H H H H H H H H -0.461917 0.014163 -0.280224 -0.280163 -0.280242 -0.699991 -0.699961 -0.699562 0.239670 0.194669 0.239118 0.194868 0.239358 0.194744 0.211960 0.204014 0.279212 0.211785 0.203950 0.279499 0.211712 0.203947 0.279390 0.00000 6.54558694e-03 1.34578642e-03 -1.61529427e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0166 0.0034 -4.1057 4.1057 -48.8122 -48.8133 -56.5809 -0.0097 0.0224 0.0041 2.5899 2.5889 -5.1787 -0.0097 0.0224 0.0041 -2.8628 1.1418 -1.0902 3.0077 -1.2030 2.0500 0.0622 -0.0047 2.0622 0.0054 -649.0282 -648.8392 -204.1042 -0.2821 0.9756 -0.2259 1.7225 -0.2716 -0.1311 -216.3322 -149.0334 -148.9756 -1.9759 -1.2985 -0.0650 0 -367.0431618 9.693E-9 2.568E-4 1.9255169,1.9247535,-3.8502704,-0.0072105,0.0166226,0.0030288 C01 [X(C6H15N1O1)] 0.0065456 0.0013458 -1.6152943 @ 0.000068381 -0.000026733 -0.001011344 0.000034180 0.000022385 0.001740500 0.000149401 -0.000161212 -0.000212036 -0.000252148 -0.000109403 -0.000234570 0.000064859 0.000213394 -0.000210529 -0.000197626 0.000068569 0.000010077 0.000089907 0.000104684 -0.000018037 0.000052828 -0.000135107 0.000000982 -0.000070571 0.000026140 0.000062748 0.000089658 -0.000001374 -0.000057717 0.000051071 0.000061489 0.000037010 -0.000052441 -0.000060134 -0.000041250 0.000012540 -0.000047929 0.000031108 -0.000024167 0.000070020 -0.000050805 0.000027172 -0.000047968 0.000014651 0.000051160 0.000072942 -0.000038988 0.000036053 -0.000029044 0.000014495 -0.000061097 -0.000012820 0.000007218 0.000038645 -0.000073451 -0.000035333 -0.000022123 -0.000015069 0.000002950 0.000019119 0.000055198 0.000001419 -0.000084994 -0.000003305 -0.000020799 -0.000019807 0.000028729 0.000008250 102.0703 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/CRV:7.4,8.1/rA:23O1N4CCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000123168 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/CRV:7.4,8.1/rA:23O1N4CCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12130.inp" -scrdir="/scratch/" chk=000123168-Freq.chk nprocshared=12 mem=21GB #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 000123168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001643 0.000263 0.035314 0.010514 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.899303e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.7183346823 110 252 110 33 33 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 0 102.0703 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/CRV:7.4,8.1/rA:23O1N4CCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.422134 0.000000 2.444055 1.554798 0.000000 2.443820 1.554359 2.525402 0.000000 2.443812 1.554973 2.526103 2.525990 0.000000 2.868660 2.557316 1.530807 3.898761 3.114877 0.000000 2.864235 2.555828 3.116559 1.530762 3.898140 4.425106 0.000000 2.865530 2.557170 3.898720 3.118198 1.530626 4.421749 4.423574 0.000000 2.700406 2.121296 1.100979 2.612902 3.440457 2.164005 2.619147 4.666706 0.000000 3.378255 2.172047 1.107837 2.766462 2.685226 2.212342 3.566415 4.164760 1.799911 0.000000 2.702927 2.121351 3.439748 1.100968 2.611597 4.666875 2.163728 2.619776 3.644690 3.684839 0.000000 3.377740 2.171530 2.681723 1.107774 2.769614 4.161193 2.212902 3.571449 2.851101 2.458260 1.799979 0.000000 2.701902 2.121282 2.611266 3.439732 1.101016 2.614628 4.665474 2.163507 3.642587 2.852578 3.643586 3.686819 0.000000 3.378234 2.172594 2.769923 2.683431 1.107898 3.566697 4.163508 2.212394 3.689183 2.464950 2.849161 2.463227 1.800115 0.000000 3.783722 3.491384 2.168894 4.656732 4.160390 1.104361 4.960207 5.511352 2.415549 2.653475 5.538881 4.820606 3.671389 4.481515 0.000000 3.433099 2.991554 2.211905 4.408403 2.973547 1.103858 5.209199 4.276519 3.099025 2.521630 5.049901 4.552333 2.181314 3.332946 1.784210 0.000000 2.359208 2.636852 2.138809 4.052442 3.314650 1.104546 4.423426 4.335832 2.546711 3.081758 4.686361 4.579162 2.804350 4.045126 1.801449 1.802438 0.000000 3.778844 3.489819 4.162156 2.169049 4.655855 5.514508 1.104364 4.957755 3.676309 4.481405 2.414354 2.655892 5.537317 4.823162 6.048582 6.260972 5.511341 0.000000 3.429278 2.992026 2.977736 2.212631 4.411009 4.282334 1.104000 5.210324 2.187526 3.336096 3.099203 2.522428 5.051788 4.558482 4.583193 5.160926 4.428706 1.784413 0.000000 2.351510 2.632911 3.315003 2.138132 4.047924 4.338569 1.104613 4.417867 2.807783 4.043850 2.546919 3.081333 4.680630 4.577671 4.904736 5.184072 4.064439 1.801485 1.802348 0.000000 3.782229 3.491367 4.656333 4.162707 2.168457 4.955885 5.512830 1.104422 5.538366 4.823996 3.675418 4.484532 2.415309 2.652329 6.044025 4.576310 4.900914 6.045632 6.262121 5.506327 0.000000 3.427708 2.991245 4.410141 2.977382 2.212378 5.207601 4.278341 1.103900 5.051909 4.558003 2.185053 3.341014 3.099279 2.523178 6.259941 5.156576 5.182757 4.578217 5.159709 4.420803 1.784174 0.000000 2.356278 2.637521 4.051227 3.321172 2.138678 4.418855 4.340689 1.104461 4.684584 4.581239 2.815095 4.051948 2.545071 3.082015 5.507098 4.422153 4.060309 4.905740 5.187847 4.062361 1.801266 1.802321 0.000000 C6H15NO 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 0 102.0703 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/CRV:7.4,8.1/rA:23O1N4CCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9319119 1.9300478 1.2291821 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= 3081 NPrTT= 15091 LenC2= 3037 LenP2D= 10931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -366.729412916544 -366.787906088716 -0.058493172172 -366.879986227252 -0.092080138536 -366.315936254378 0.564049972874 -367.013673695297 -0.697737440919 -367.042405350559 -0.028731655262 -367.043109845346 -0.000704494787 -367.043123412676 -0.000013567330 -367.043124606150 -0.000001193474 -367.043136478711 -0.000011872561 -367.043136473292 0.000000005420 -367.043136566034 -0.000000092742 -367.043136586963 -0.000000020929 -367.043136587873 -0.000000000911 -367.043136587924 -0.000000000051 -367.043136587927 -0.000000000003 -367.043136588 16 3.651047620919e+02 -1.712339223262e+03 5.514729898994e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19675953. IVT= 57064 IEndB= 57064 NGot= 2818572288 MDV= 2799876660 LenX= 2799876660 LenY= 2799864119 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= 6105 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= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19678276. 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= 6105 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= 3.53D-15 1.39D-09 XBig12= 8.35D+01 2.62D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.53D-15 1.39D-09 XBig12= 2.91D+01 9.89D-01. 69 vectors produced by pass 2 Test12= 3.53D-15 1.39D-09 XBig12= 2.53D-02 3.59D-02. 69 vectors produced by pass 3 Test12= 3.53D-15 1.39D-09 XBig12= 6.89D-06 4.36D-04. 27 vectors produced by pass 4 Test12= 3.53D-15 1.39D-09 XBig12= 1.90D-10 1.98D-06. 3 vectors produced by pass 5 Test12= 3.53D-15 1.39D-09 XBig12= 3.34D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 306 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.748 0.010 83.728 -0.009 0.002 71.783 121.521 0.019 121.523 -0.032 0.022 138.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT467.200S 2017-08-27T10:08:59.000+02:00 -18.67582 -14.11033 -9.93202 -9.93199 -9.93196 -9.88240 -9.88227 -9.88216 -0.93104 -0.73911 -0.69841 -0.69840 -0.63900 -0.56836 -0.56820 -0.50541 -0.44325 -0.44323 -0.41619 -0.40204 -0.40192 -0.35349 -0.34928 -0.33805 -0.33799 -0.32647 -0.31450 -0.31445 -0.29746 -0.29743 -0.29557 -0.14240 -0.14236 0.05390 0.07482 0.08208 0.08220 0.10046 0.10058 0.10068 0.12326 0.13716 0.13723 0.15176 0.15188 0.16478 0.17988 0.17998 0.18506 0.19664 0.19673 0.21205 0.21234 0.22216 0.24719 0.26658 0.27006 0.27018 0.30024 0.30259 0.30281 0.31697 0.33029 0.33039 0.34155 0.41057 0.41076 0.43614 0.43635 0.44389 0.49237 0.49844 0.49881 0.62468 0.71513 0.76416 0.76422 0.80665 0.85761 0.85842 0.88024 0.92248 0.92282 0.97970 1.00155 1.00182 1.03902 1.03915 1.07456 1.09690 1.12112 1.12153 1.15827 1.16408 1.16470 1.23549 1.23559 1.31980 1.33654 1.33718 1.53947 1.66615 22.48184 22.55537 22.55548 22.64325 22.64853 22.64879 31.45722 41.56665 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 O N C C C C C C H H H H H H H H H H H H H H H -0.461949 0.014163 -0.280321 -0.280244 -0.280141 -0.699853 -0.699903 -0.699446 0.239680 0.194701 0.239110 0.194897 0.239335 0.194716 0.211944 0.203985 0.279169 0.211778 0.203942 0.279494 0.211685 0.203912 0.279346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.461949 0.014163 0.154060 0.153763 0.153910 -0.004755 -0.004689 -0.004503 0.00000 3.92831233e-03 -2.56607302e-03 -1.61524374e+00 8.37476463e+01 1.04306529e-02 8.37275794e+01 -8.85086664e-03 1.92714464e-03 7.17834469e+01 -16.6433 -4.2226 -0.0008 -0.0005 -0.0004 11.5172 69.5851 104.5619 109.6111 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 69.2283 104.4555 109.6062 193.5815 198.4691 202.0957 233.9399 239.1351 316.6107 372.0501 372.2984 407.8781 507.8306 508.5301 638.6563 771.8852 772.6610 800.0377 870.3203 883.5690 885.1618 996.1066 996.9983 1023.0319 1072.7932 1093.5097 1093.9590 1150.5357 1162.0320 1163.0784 1265.3996 1268.0773 1284.9298 1343.6546 1344.0302 1348.1722 1370.5449 1371.5153 1382.1419 1448.6456 1452.1850 1453.2870 1470.2494 1471.0169 1472.1731 1489.7041 1490.3018 1492.7821 2985.2684 2985.6052 2986.7574 2992.4024 2993.3655 3005.0989 3077.3927 3077.7575 3081.0000 3093.6940 3093.8622 3093.9341 3104.1251 3107.6819 3108.3062 1.8160 1.9369 1.9870 1.1683 1.1317 1.1425 2.7304 2.7005 2.3063 3.3609 3.3891 2.9291 3.2561 3.2592 2.8853 1.3656 1.3870 1.4363 3.1194 2.0402 2.0954 1.5820 1.5929 2.0462 1.9214 2.5793 2.5799 1.8129 1.9254 1.9178 1.2100 1.2103 1.1265 1.2339 1.2362 1.2780 1.2163 1.2169 1.2738 1.0801 1.0842 1.0844 1.0553 1.0575 1.0577 1.0500 1.0507 1.0564 1.0386 1.0379 1.0355 1.0619 1.0621 1.0636 1.0989 1.0989 1.0988 1.0983 1.0984 1.0978 1.1018 1.0996 1.0995 0.0051 0.0125 0.0141 0.0258 0.0263 0.0275 0.0880 0.0910 0.1362 0.2741 0.2768 0.2871 0.4947 0.4966 0.6934 0.4794 0.4879 0.5416 1.3921 0.9384 0.9673 0.9248 0.9329 1.2618 1.3029 1.8172 1.8191 1.4139 1.5318 1.5285 1.1415 1.1466 1.0959 1.3125 1.3157 1.3686 1.3462 1.3487 1.4337 1.3355 1.3471 1.3494 1.3441 1.3482 1.3507 1.3729 1.3750 1.3870 5.4533 5.4509 5.4427 5.6022 5.6072 5.6589 6.1319 6.1333 6.1454 6.1932 6.1943 6.1915 6.2550 6.2566 6.2588 0.1649 1.3418 1.6600 1.9077 3.9773 4.6349 7.9523 8.3649 1.0248 15.9956 16.4901 2.4610 1.1060 1.0996 0.2972 5.0644 5.0241 0.4347 41.0771 3.0554 3.2183 16.2829 16.1268 0.7147 0.9607 3.8345 3.8194 0.0319 2.3381 2.3025 10.6202 10.4590 2.3474 11.2342 11.0950 11.3070 45.1163 45.7902 15.0021 2.9930 5.7663 5.7642 21.5946 4.7089 5.9321 17.9387 17.7997 4.0719 46.5839 46.4773 1.7271 13.0860 12.8735 94.1576 19.4240 18.9959 0.1368 3.9295 3.9265 2.6393 23.9969 45.9596 45.4033 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.06 0.00 0.00 0.05 -0.07 -0.02 0.06 0.02 0.07 0.07 0.05 -0.05 0.07 0.03 0.01 -0.10 0.00 -0.04 -0.09 -0.05 0.03 -0.11 -0.03 0.00 0.21 -0.22 -0.07 0.04 0.01 0.03 0.25 0.05 0.26 0.05 0.02 -0.01 0.27 0.21 -0.18 0.05 -0.02 0.00 -0.03 -0.03 -0.04 -0.27 0.20 0.07 -0.10 0.02 0.01 0.00 -0.02 0.04 -0.30 -0.01 -0.24 -0.10 -0.01 -0.01 0.02 0.05 0.01 -0.36 -0.27 0.15 -0.12 -0.01 0.07 0.01 -0.03 0.02 0.01 -0.05 0.00 0.07 -0.04 0.02 0.03 -0.04 -0.01 -0.07 0.02 0.07 0.00 -0.02 -0.12 -0.10 0.16 -0.05 0.06 -0.01 0.00 0.19 -0.14 -0.08 0.05 -0.08 -0.02 0.16 -0.02 0.15 0.02 -0.02 -0.08 -0.26 -0.21 0.08 -0.05 0.00 0.05 0.14 -0.02 0.02 -0.15 0.13 0.21 -0.02 -0.03 -0.11 0.00 0.00 -0.05 -0.28 -0.02 -0.29 -0.10 0.12 -0.05 -0.16 0.05 -0.02 0.33 0.44 -0.12 0.08 -0.07 -0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.05 0.06 0.00 -0.04 -0.08 0.00 -0.04 0.03 0.14 0.09 -0.10 -0.05 0.13 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