Gaussian 09 GINC-KIMIK2023 CBGUSER 000103013 EM64L-G09RevD.01 30-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 140.12 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:19SO1O1NNCCCCHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s6;s6;s1s8;s6;s7;s7;s8;s8;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-733.inp" -scrdir="/scratch/" chk=000103013.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 000103013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 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 (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 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 2 3 7 9 5 6 17 18 19 7 8 10 11 12 9 13 14 15 16 1.448 1.4482 1.7889 1.7877 1.4284 1.4542 1.0194 1.0197 1.0192 1.5293 1.5329 1.0999 1.0929 1.0954 1.5259 1.0949 1.0979 1.0918 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 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 2 2 2 3 3 7 5 5 6 4 4 18 4 4 4 7 7 8 1 1 1 6 6 11 6 6 6 9 9 13 1 1 1 8 8 15 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 7 9 7 9 9 6 17 17 18 19 19 7 8 10 8 10 10 6 11 12 11 12 12 9 13 14 13 14 14 8 15 16 15 16 16 122.3252 108.6486 108.8312 108.8116 108.6274 96.5217 108.3915 109.3141 109.9326 109.4578 108.7703 105.8585 111.4992 111.8571 110.2875 105.7129 109.4632 107.8532 104.9087 109.0383 107.1346 113.348 112.1447 109.9255 105.7706 112.2703 110.3937 111.1476 109.5567 107.7031 105.251 109.8529 107.8406 112.5487 111.0366 110.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 7 7 7 6 6 17 17 5 5 5 17 17 17 4 4 4 8 8 8 10 10 10 4 4 4 7 7 7 10 10 10 6 6 6 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 11 12 6 11 12 6 11 12 8 15 16 8 15 16 8 15 16 18 19 18 19 7 8 10 7 8 10 1 11 12 1 11 12 1 11 12 9 13 14 9 13 14 9 13 14 1 15 16 1 15 16 1 15 16 -127.0564 111.2265 -7.6975 97.6138 -24.1033 -143.0273 -14.6318 -136.3489 104.7271 98.8999 -22.5011 -142.5051 -125.7716 112.8274 -7.1766 -13.374 -134.775 105.221 68.8439 -175.932 -50.9723 64.2518 62.9009 -178.9599 -58.9299 -177.6708 -59.5316 60.4984 160.3387 -80.8062 44.3934 38.5707 157.4258 -77.3746 -77.3549 41.5002 166.6998 -171.543 67.0739 -53.1128 -50.0057 -171.3889 68.4244 67.0116 -54.3716 -174.5582 37.7095 157.3361 -78.7196 159.8151 -80.5583 43.386 -81.2762 38.3504 162.2947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 15096 LenC2= 2965 LenP2D= 10420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.33D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00530 0.00645 0.00958 0.02070 0.02110 0.02512 0.02716 0.04216 0.04628 0.04829 0.04934 0.05091 0.05437 0.05919 0.05938 0.06906 0.07334 0.07398 0.07830 0.07929 0.08935 0.09786 0.10284 0.12446 0.12991 0.14214 0.15913 0.16272 0.18088 0.19861 0.21170 0.23223 0.25823 0.28228 0.28934 0.29580 0.33523 0.33951 0.34188 0.34309 0.34367 0.34473 0.34607 0.37226 0.40671 0.44473 0.44605 0.45342 0.63322 0.96614 RFO step: Lambda=-1.10549788D-07. 1 2 3 0.00143759 0.00000128 0.00000000 0.00000284 0.00000263 0.00000263 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 D55 3.09327 3.09389 3.68947 3.71805 2.68389 2.78794 1.95298 1.94054 1.92759 2.90381 2.94865 2.11027 2.07264 2.07816 2.88897 2.09151 2.08968 2.07566 2.07934 2.11685 1.91471 1.91009 1.91968 1.91280 1.62678 1.99096 2.00828 1.95941 2.05724 1.98188 2.01909 1.92196 1.90035 1.96089 1.89260 1.89496 1.89171 1.82350 1.84071 1.83556 2.01192 1.95758 1.97403 1.90867 1.92248 1.89224 1.92390 1.92945 1.88680 1.80586 1.83118 1.81273 2.01811 2.00322 1.96231 -2.17359 1.98141 -0.10935 1.73893 -0.38925 -2.48001 -0.21931 -2.34749 1.84493 1.70844 -0.41402 -2.47694 -2.21414 1.94658 -0.11633 -0.24989 -2.37235 1.84792 1.49619 -2.34456 -0.80493 1.63751 1.15154 -3.05872 -0.96307 -2.80716 -0.73423 1.36141 2.71523 -1.55656 0.73620 0.63757 2.64895 -1.34147 -1.41438 0.59701 2.88977 -2.99211 1.17418 -0.88714 -0.90088 -3.01777 1.20409 1.15314 -0.96375 -3.02507 0.66694 2.65857 -1.29568 2.78298 -1.50859 0.82035 -1.41518 0.57644 2.90538 0.00004 -0.00006 0.00007 -0.00002 0.00005 -0.00007 -0.00005 -0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00004 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00010 0.00021 -0.00018 0.00010 -0.00053 0.00001 -0.00013 -0.00012 0.00013 0.00002 0.00003 0.00000 0.00005 -0.00012 -0.00006 -0.00003 0.00000 0.00002 -0.00063 0.00006 -0.00004 0.00053 0.00040 -0.00018 0.00007 -0.00022 0.00045 -0.00015 0.00001 0.00057 -0.00006 0.00031 0.00015 -0.00023 -0.00007 -0.00012 0.00007 0.00026 -0.00018 0.00019 -0.00027 -0.00007 -0.00027 0.00011 0.00018 -0.00013 -0.00005 0.00017 0.00001 0.00004 0.00009 0.00019 -0.00019 -0.00011 0.00064 0.00026 0.00030 0.00099 0.00061 0.00065 0.00053 0.00014 0.00018 -0.00092 -0.00116 -0.00110 -0.00148 -0.00172 -0.00165 -0.00090 -0.00114 -0.00108 0.00010 0.00099 -0.00044 0.00044 0.00080 0.00068 0.00083 0.00100 0.00088 0.00103 0.00013 0.00060 0.00042 -0.00008 0.00039 0.00021 0.00023 0.00070 0.00052 -0.00057 -0.00031 -0.00069 -0.00059 -0.00033 -0.00071 -0.00087 -0.00060 -0.00098 0.00105 0.00120 0.00103 0.00093 0.00108 0.00091 0.00103 0.00118 0.00100 0.00004 -0.00006 0.00025 -0.00011 0.00004 0.00001 -0.00015 -0.00007 0.00001 0.00006 -0.00011 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00001 0.00001 0.00007 -0.00032 -0.00016 0.00029 0.00017 -0.00009 0.00013 0.00007 0.00010 -0.00004 -0.00001 -0.00027 0.00011 0.00007 0.00000 -0.00007 0.00006 -0.00018 0.00005 -0.00004 -0.00031 -0.00005 0.00018 0.00011 -0.00015 -0.00004 0.00004 0.00017 0.00010 -0.00012 -0.00012 -0.00002 0.00001 0.00012 -0.00004 0.00001 0.00106 0.00112 0.00116 0.00100 0.00105 0.00109 0.00079 0.00084 0.00088 -0.00140 -0.00148 -0.00149 -0.00130 -0.00138 -0.00139 -0.00098 -0.00106 -0.00107 0.00007 -0.00046 -0.00029 -0.00082 0.00019 0.00021 0.00003 0.00052 0.00055 0.00037 -0.00027 -0.00031 -0.00002 -0.00038 -0.00042 -0.00013 -0.00016 -0.00020 0.00009 -0.00053 -0.00062 -0.00048 -0.00040 -0.00048 -0.00035 -0.00046 -0.00055 -0.00041 0.00098 0.00094 0.00106 0.00094 0.00090 0.00102 0.00096 0.00092 0.00104 0.00002 -0.00017 0.00046 -0.00028 0.00014 -0.00052 -0.00014 -0.00020 -0.00011 0.00020 -0.00009 0.00003 -0.00001 0.00003 -0.00009 -0.00002 -0.00002 -0.00001 0.00003 -0.00056 -0.00026 -0.00021 0.00082 0.00057 -0.00028 0.00021 -0.00015 0.00055 -0.00018 0.00002 0.00032 0.00006 0.00038 0.00015 -0.00029 -0.00001 -0.00030 0.00013 0.00022 -0.00048 0.00014 -0.00008 0.00004 -0.00042 0.00007 0.00022 0.00003 0.00005 0.00006 -0.00011 0.00002 0.00010 0.00031 -0.00023 -0.00009 0.00170 0.00137 0.00145 0.00199 0.00166 0.00174 0.00131 0.00099 0.00106 -0.00232 -0.00264 -0.00258 -0.00278 -0.00309 -0.00304 -0.00189 -0.00220 -0.00215 0.00017 0.00051 -0.00073 -0.00038 0.00098 0.00089 0.00086 0.00153 0.00143 0.00140 -0.00014 0.00028 0.00040 -0.00045 -0.00003 0.00008 0.00008 0.00050 0.00061 -0.00111 -0.00093 -0.00117 -0.00099 -0.00081 -0.00105 -0.00133 -0.00115 -0.00139 0.00203 0.00214 0.00208 0.00187 0.00198 0.00192 0.00199 0.00210 0.00205 3.09328 3.09372 3.68993 3.71776 2.68403 2.78742 1.95284 1.94034 1.92748 2.90400 2.94856 2.11030 2.07263 2.07819 2.88888 2.09148 2.08966 2.07565 2.07937 2.11629 1.91445 1.90989 1.92050 1.91337 1.62651 1.99117 2.00813 1.95997 2.05707 1.98189 2.01941 1.92202 1.90073 1.96104 1.89231 1.89495 1.89141 1.82362 1.84094 1.83508 2.01206 1.95750 1.97408 1.90825 1.92256 1.89246 1.92393 1.92950 1.88686 1.80576 1.83120 1.81283 2.01843 2.00299 1.96222 -2.17189 1.98279 -0.10790 1.74092 -0.38759 -2.47828 -0.21800 -2.34651 1.84599 1.70612 -0.41666 -2.47952 -2.21692 1.94349 -0.11937 -0.25177 -2.37455 1.84577 1.49636 -2.34404 -0.80566 1.63712 1.15252 -3.05783 -0.96221 -2.80564 -0.73280 1.36282 2.71510 -1.55628 0.73659 0.63711 2.64892 -1.34139 -1.41430 0.59750 2.89038 -2.99322 1.17326 -0.88831 -0.90187 -3.01858 1.20304 1.15181 -0.96490 -3.02646 0.66897 2.66071 -1.29360 2.78485 -1.50660 0.82228 -1.41319 0.57855 2.90743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000019 0.005886 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.328395e-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 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 2 3 7 9 5 6 17 18 19 7 8 10 11 12 9 13 14 15 16 1.6369 1.6372 1.9524 1.9675 1.4203 1.4753 1.0335 1.0269 1.02 1.5366 1.5604 1.1167 1.0968 1.0997 1.5288 1.1068 1.1058 1.0984 1.1003 -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 = -0.0001|-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 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 2 2 2 3 3 7 5 5 6 4 4 18 4 4 4 7 7 8 1 1 1 6 6 11 6 6 6 9 9 13 1 1 1 8 8 15 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 7 9 7 9 9 6 17 17 18 19 19 7 8 10 8 10 10 6 11 12 11 12 12 9 13 14 13 14 14 8 15 16 15 16 16 121.2865 109.7049 109.4402 109.9895 109.5956 93.2077 114.0738 115.0657 112.2661 117.8713 113.5533 115.6852 110.1203 108.8821 112.3507 108.4381 108.5731 108.3872 104.4787 105.4652 105.1699 115.2745 112.1611 113.1038 109.3587 110.1501 108.4175 110.2312 110.5495 108.1056 103.4684 104.9187 103.862 115.6295 114.7761 112.4322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 7 7 7 6 6 17 17 5 5 5 17 17 17 4 4 4 8 8 8 10 10 10 4 4 4 7 7 7 10 10 10 6 6 6 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 11 12 6 11 12 6 11 12 8 15 16 8 15 16 8 15 16 18 19 18 19 7 8 10 7 8 10 1 11 12 1 11 12 1 11 12 9 13 14 9 13 14 9 13 14 1 15 16 1 15 16 1 15 -124.5375 113.5267 -6.2653 99.6334 -22.3024 -142.0943 -12.5657 -134.5014 105.7066 97.8863 -23.7218 -141.9182 -126.861 111.5309 -6.6654 -14.3175 -135.9256 105.878 85.7252 -134.3333 -46.1193 93.8222 65.9784 -175.2516 -55.1797 -160.8386 -42.0685 78.0033 155.5715 -89.1846 42.1809 36.5299 151.7738 -76.8607 -81.0381 34.2059 165.5714 -171.4355 67.2757 -50.8294 -51.6166 -172.9054 68.9895 66.07 -55.2187 -173.3238 38.2131 152.3248 -74.2369 159.4527 -86.4356 47.0027 -81.0839 33.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.12 AuxInfo=1/0/N:8,9,7,6,5,4,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:19SO1O1NNCCCCHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s6;s6;s1s8;s6;s7;s7;s8;s8;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.448003 0.000000 1.448154 2.537010 0.000000 3.948121 4.767472 4.779428 0.000000 4.562409 5.449194 5.113869 1.428383 0.000000 2.635689 3.675346 3.408673 1.454225 2.337904 0.000000 1.788937 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74091 1.22757 0.97460 1.00719 1.15129 0.40490 1.80030 1.80016 1.80036 0.20840 0.20840 0.20712 0.75106 0.75331 0.75842 0.42222 0.44041 0.16250 1.13252 0.85909 0.95292 1.03419 1.17681 1.23452 1.00300 0.42396 0.47917 0.31240 1.13252 0.85910 0.95233 1.03330 1.20853 1.18008 1.02659 0.45026 0.43251 0.33538 1.15948 0.83075 0.85242 0.78895 0.90483 0.86323 1.23671 0.12413 0.06841 0.45884 1.15951 0.83085 0.86033 0.81185 1.03518 1.01021 0.97443 0.29459 0.35546 0.18541 1.17431 0.81412 0.73284 0.54278 0.81520 0.88129 0.91779 -0.00003 0.05661 0.14878 1.17415 0.81404 0.72363 0.72449 0.82467 0.94137 0.96749 0.03414 0.17370 0.24494 1.17422 0.81421 0.72184 0.62558 0.84900 0.89656 0.94554 0.10478 0.13902 0.21613 1.17414 0.81409 0.72026 0.72352 0.91268 0.86183 0.96295 0.11936 0.10803 0.22286 0.52161 0.25254 0.50477 0.19032 0.50152 0.20657 0.51581 0.23786 0.51132 0.23056 0.50704 0.20623 0.50722 0.22352 0.51775 0.23948 0.51570 0.23641 0.50853 0.20843 6.7019 -3.9493 2.2278 8.0917 -62.2933 -60.6396 -67.7034 5.4041 3.7474 -2.7133 1.2521 2.9058 -4.1579 5.4041 3.7474 -2.7133 110.4925 -12.4231 1.7812 7.0853 -14.9292 17.2633 24.3887 -5.6169 -2.4661 4.7258 -1054.2715 -387.8067 -221.1227 58.9906 7.6578 -7.9993 0.4273 -3.8493 -1.9791 -273.8137 -278.1274 -101.9196 -6.7757 10.6669 17.7394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.12 AuxInfo=1/0/N:8,9,7,6,5,4,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:19SO1O1NNCCCCHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s6;s6;s1s8;s6;s7;s7;s8;s8;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.636886 0.000000 1.637216 2.853656 0.000000 4.083311 4.987281 5.106191 0.000000 4.852766 5.819681 5.608555 1.420254 0.000000 2.770054 3.941010 3.706114 1.475316 2.429629 0.000000 1.952383 2.940460 2.945792 2.469304 2.985496 1.536630 0.000000 2.758506 3.667456 3.948760 2.470069 3.772090 1.560358 2.512495 0.000000 1.967505 2.948599 2.951647 3.806002 4.945622 2.520581 2.848292 1.528776 0.000000 3.120441 4.565736 3.570217 2.162542 2.713984 1.116705 2.168266 2.186553 2.795838 0.000000 2.481281 3.551705 2.887998 3.029153 3.056841 2.236814 1.096793 3.464683 3.665125 2.437229 0.000000 2.478883 2.836421 3.729597 2.629021 3.163287 2.201242 1.099713 2.919057 3.411462 3.093364 1.832734 0.000000 3.751880 4.713951 4.750413 2.785587 4.080707 2.202156 3.479096 1.106779 2.175394 2.491626 4.332013 3.932178 0.000000 3.124196 3.546491 4.578674 2.626368 4.001623 2.178946 2.805102 1.105809 2.178711 3.090105 3.877536 2.778691 1.791218 0.000000 2.488026 2.884755 3.541688 4.626294 5.854862 3.476511 3.669681 2.235236 1.098389 3.872855 4.550814 4.008516 2.761751 2.460752 0.000000 2.473699 3.718268 2.824297 4.305213 5.310567 2.941413 3.399700 2.226614 1.100340 2.780045 3.984226 4.183462 2.508162 3.120400 1.827454 0.000000 4.752128 5.646410 5.797564 1.033475 2.080595 2.097636 3.367786 2.573675 4.055047 2.611906 3.995242 3.529380 2.481183 2.699330 4.796296 4.503555 0.000000 5.467431 6.600575 6.018558 2.105998 1.026890 2.952408 3.702328 4.281047 5.420489 2.865059 3.628986 4.069645 4.388748 4.682804 6.396336 5.603487 2.447297 0.000000 5.435082 6.186157 6.291947 2.053146 1.020037 3.217508 3.504568 4.463477 5.673231 3.670493 3.564541 3.379687 4.834602 4.475237 6.502241 6.154793 2.645903 1.732910 0.000000 2.4887988 0.8065902 0.7453475 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 15096 LenC2= 2937 LenP2D= 10151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.50D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -815.116066232753 -815.147970125273 -0.031903892520 -815.472731901596 -0.324761776323 -815.506492408875 -0.033760507279 -815.557020564626 -0.050528155751 -815.557833233605 -0.000812668979 -815.558155644812 -0.000322411207 -815.558201410911 -0.000045766099 -815.558203412806 -0.000002001894 -815.558153641144 0.000049771661 -815.558153756694 -0.000000115550 -815.558153744575 0.000000012119 -815.558153777839 -0.000000033264 -815.558153782845 -0.000000005006 -815.558153782984 -0.000000000139 -815.558153783019 -0.000000000035 -815.558153783020 -0.000000000001 -815.558153783 17 8.144429116198e+02 -3.148894953927e+03 9.055339941695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685091. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63672894e+00 -1.55375582e+00 8.76491784e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.104831426 -0.056982810 0.005505849 -0.100992611 0.003918139 -0.165925999 -0.070624312 0.093147275 0.155867851 -0.003212125 -0.004075600 -0.012424476 0.012459349 0.011635712 -0.000201546 -0.001550687 -0.001717613 -0.012005253 0.042343694 0.017539484 -0.005819839 -0.000338696 -0.007170202 -0.001647103 0.010632991 -0.052667913 0.015138301 -0.003414844 0.003477618 0.013560058 -0.000187337 0.002717022 0.001047636 0.003950542 -0.001868490 -0.002959144 0.002546623 -0.004626073 0.003198847 0.003224498 0.001250848 -0.005094523 -0.004970270 -0.000578662 -0.002199545 -0.002619753 0.000780166 0.004856885 0.003502959 -0.019187710 0.001972916 -0.000133524 0.008464910 0.020532549 0.004552077 0.005943900 -0.013403465 0.165925999 0.041335778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.641291618864 -815.641306928476 -0.000015309612 -815.641304668807 0.000002259669 -815.641307180253 -0.000002511446 -815.641307465008 -0.000000284755 -815.641307466886 -0.000000001879 -815.641307475898 -0.000000009012 -815.641307476013 -0.000000000114 -815.641307476036 -0.000000000024 -815.641307476033 0.000000000003 -815.641307476 10 8.126899712597e+02 -3.079498376930e+03 8.724333413174e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25682249. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -88.270686 -18.747597 -18.747472 -14.037309 -14.019658 -9.967844 -9.951890 -9.941192 -9.939505 -7.863427 -5.883394 -5.881551 -5.880117 -0.948251 -0.903971 -0.858220 -0.790385 -0.722212 -0.689755 -0.639029 -0.561797 -0.548324 -0.489154 -0.476773 -0.468596 -0.455789 -0.425341 -0.404583 -0.394763 -0.384582 -0.372454 -0.354782 -0.349284 -0.331694 -0.232437 -0.223618 -0.220980 -0.220504 -0.211006 -0.206190 -0.066278 -0.032823 -0.009671 0.013230 0.046057 0.053162 0.070539 0.094645 0.102422 0.109034 0.123459 0.132653 0.144918 0.153697 0.161767 0.182616 0.188953 0.204927 0.242408 0.250870 0.260767 0.274136 0.295045 0.309006 0.320542 0.335495 0.388428 0.392503 0.407051 0.421539 0.436401 0.463221 0.481755 0.527881 0.531483 0.581339 0.601666 0.612693 0.652345 0.662945 0.669283 0.724037 0.758818 0.764571 0.799967 0.824712 0.846781 0.883307 0.898942 0.912305 0.927321 0.944032 0.989285 1.003651 1.026829 1.052360 1.077929 1.110604 1.154551 1.224267 1.268838 1.352917 1.394740 1.454224 1.498738 5.105165 5.116684 5.142811 7.320988 22.451228 22.544463 22.611110 22.619780 31.397504 31.465040 41.428362 41.440824 191.547454 121.097980 29.119802 29.119805 22.050525 22.051142 15.959701 15.954973 15.953777 15.956989 18.404735 17.467128 17.472150 17.475820 2.574786 1.911662 2.850309 1.586985 1.833116 1.613349 2.101951 1.798207 1.684232 1.327498 1.312814 1.383211 1.470800 1.060240 1.759410 1.851178 1.954859 1.428376 1.911416 1.328941 1.195752 2.157076 2.279137 1.979854 2.328057 1.748149 1.829095 3.129494 2.526648 2.340717 2.403696 1.675511 1.423835 1.216507 1.162021 1.134219 1.407435 1.487463 1.345600 1.588979 1.525498 1.461319 1.649089 1.567189 1.358830 1.849504 1.563586 1.553104 1.289953 1.763197 1.682749 1.320795 1.483924 1.948262 2.406990 2.394898 2.225549 2.289048 2.265960 2.381592 2.067104 2.396049 2.454580 2.320074 2.501809 2.349500 2.335908 2.451772 2.424360 2.530423 2.676236 2.523735 2.742419 2.622398 3.044944 3.132499 3.029454 2.945314 3.017533 2.768898 2.945184 3.191318 2.599526 2.657382 2.844817 2.776807 3.198902 3.286990 3.331176 4.360003 3.855099 4.363039 13.811842 13.891157 13.881346 29.687672 57.418702 57.407029 57.372484 57.393916 80.086467 80.056966 105.857765 105.856847 495.277342 8.126899712597D+02 PT641.900S 2017-07-30T07:35:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C H H H H H H H H H H 1.180879 -0.608597 -0.610596 -0.287744 -0.517827 -0.083690 -0.622611 -0.486892 -0.619725 0.225847 0.304911 0.291909 0.246331 0.258117 0.286729 0.269267 0.242765 0.247889 0.283039 0.00000 -9.96784 -9.95189 -9.94119 -9.93951 -7.86343 -5.88339 -5.88155 -5.88012 -0.94825 -0.90397 -0.85822 -0.79038 -0.72221 -0.68975 -0.63903 -0.56180 -0.54832 -0.48915 -0.47677 -0.46860 -0.45579 -0.42534 -0.40458 -0.39476 -0.38458 -0.37245 -0.35478 -0.34928 -0.33169 -0.23244 -0.22362 -0.22098 -0.22050 -0.21101 -0.20619 -0.06628 -0.03282 -0.00967 0.01323 0.04606 0.05316 0.07054 0.09464 0.10242 0.10903 0.12346 0.13265 0.14492 0.15370 0.16177 0.18262 0.18895 0.20493 0.24241 0.25087 0.26077 0.27414 0.29505 0.30901 0.32054 0.33550 0.38843 0.39250 0.40705 0.42154 0.43640 0.46322 0.48176 0.52788 0.53148 0.58134 0.60167 0.61269 0.65235 0.66294 0.66928 0.72404 0.75882 0.76457 0.79997 0.82471 0.84678 0.88331 0.89894 0.91230 0.92732 0.94403 0.98929 1.00365 1.02683 1.05236 1.07793 1.11060 1.15455 1.22427 1.26884 1.35292 1.39474 1.45422 1.49874 5.10516 5.11668 5.14281 7.32099 22.45123 22.54446 22.61111 22.61978 31.39750 31.46504 41.42836 41.44082 191.54745 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 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 -88.27069 -18.74760 -18.74747 -14.03731 -14.01966 -9.96784 -9.95189 -9.94119 -9.93951 -7.86343 -5.88339 -5.88155 -5.88012 -0.94825 -0.90397 -0.85822 -0.79038 -0.72221 -0.68975 -0.63903 -0.56180 -0.54832 -0.48915 -0.47677 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22735 0.97776 1.00593 1.14171 0.58942 1.79735 1.79772 1.79613 0.20955 0.20983 0.20810 0.69955 0.70181 0.70029 0.47150 0.50890 0.26186 1.13288 0.85893 0.97713 1.02459 1.16467 1.22825 0.86272 0.47723 0.51944 0.32107 1.13288 0.85893 0.97702 1.02388 1.16923 1.14188 0.94473 0.47891 0.46932 0.37147 1.15936 0.83104 0.83369 0.76426 0.88662 0.88118 1.25335 0.12584 0.10118 0.49636 1.15923 0.83138 0.82747 0.74683 1.08943 1.02031 0.96846 0.39175 0.34107 0.20609 1.17440 0.81416 0.73519 0.53515 0.79870 0.86350 0.91543 -0.01370 0.02361 0.15023 1.17440 0.81399 0.73142 0.74877 0.73855 0.92627 0.95977 0.07241 0.16545 0.25455 1.17426 0.81425 0.72249 0.63503 0.84955 0.88163 0.94203 0.10018 0.13848 0.19745 1.17438 0.81408 0.72518 0.75311 0.89352 0.78178 0.94928 0.10650 0.13965 0.23257 0.51366 0.25651 0.50520 0.19943 0.50187 0.20993 0.50920 0.25217 0.50797 0.24200 0.50519 0.21308 0.50538 0.22174 0.50353 0.23434 0.49905 0.22463 0.49863 0.19295 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C H H H H H H H H H H 0.954198 -0.566922 -0.568240 -0.332885 -0.582017 0.003326 -0.585592 -0.455353 -0.570052 0.229826 0.295372 0.288201 0.238625 0.250031 0.281725 0.272888 0.262124 0.276325 0.308421 0.00000 2.95503571e+00 -1.47640337e+00 6.58532831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5110 -3.7526 1.6738 8.5614 -65.9656 -58.8375 -67.8103 7.5828 0.4302 -3.6474 -1.7611 5.3670 -3.6058 7.5828 0.4302 -3.6474 123.2324 -11.1038 5.8628 17.2853 -14.7451 11.4132 33.2067 -5.3576 -4.4263 1.7259 -1277.8816 -404.9453 -255.9020 97.6400 -13.9773 13.6355 -0.1212 -30.4144 1.7691 -286.9474 -302.4114 -109.9043 -16.4504 -3.3955 24.8421 0 -815.6413075 6.468E-9 4.17E-5 -1.3093644,3.9902217,-2.6808573,5.6376029,0.3198656,-2.7117858 C01 [X(C4H10N2O2S1)] 2.9550357 -1.4764034 0.6585328 @ -0.000057183 -0.000005995 0.000152417 -0.000007875 -0.000002814 -0.000039809 -0.000029385 -0.000032701 -0.000070766 -0.000097648 -0.000092382 0.000032062 0.000048300 0.000083550 0.000059182 0.000084246 -0.000011523 -0.000022697 0.000094061 0.000015186 -0.000022529 -0.000010929 0.000020933 -0.000000199 0.000028387 0.000001144 -0.000052989 -0.000014830 -0.000018733 -0.000001524 -0.000009709 -0.000010444 0.000011347 -0.000034816 0.000000470 -0.000000712 0.000011961 -0.000003476 -0.000018935 0.000003738 0.000006265 0.000000085 -0.000005682 -0.000001532 0.000011744 0.000018864 -0.000000948 -0.000002272 0.000008837 0.000064425 -0.000011508 -0.000024412 -0.000007883 -0.000043320 -0.000005927 -0.000003542 0.000020423 140.12 AuxInfo=1/0/N:8,9,7,6,5,4,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:19SO1O1NNCCCCHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s6;s6;s1s8;s6;s7;s7;s8;s8;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000103013 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.12 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:19SO1O1NNCCCCHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s6;s6;s1s8;s6;s7;s7;s8;s8;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1256.inp" -scrdir="/scratch/" chk=000103013-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 000103013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 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 (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| 0.000236 0.000059 0.030326 0.010763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.051499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 578.7338238237 118 268 118 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.12 AuxInfo=1/0/N:8,9,7,6,5,4,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:19SO1O1NNCCCCHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s6;s6;s1s8;s6;s7;s7;s8;s8;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.636886 0.000000 1.637215 2.853655 0.000000 4.083310 4.987280 5.106190 0.000000 4.852765 5.819680 5.608554 1.420254 0.000000 2.770054 3.941010 3.706114 1.475315 2.429628 0.000000 1.952383 2.940460 2.945792 2.469303 2.985495 1.536629 0.000000 2.758507 3.667455 3.948759 2.470068 3.772090 1.560358 2.512495 0.000000 1.967505 2.948599 2.951646 3.806001 4.945621 2.520581 2.848291 1.528775 0.000000 3.120441 4.565736 3.570217 2.162541 2.713984 1.116705 2.168265 2.186553 2.795838 0.000000 2.481280 3.551704 2.887997 3.029153 3.056841 2.236815 1.096794 3.464683 3.665125 2.437229 0.000000 2.478884 2.836420 3.729596 2.629021 3.163287 2.201243 1.099714 2.919057 3.411463 3.093364 1.832734 0.000000 3.751881 4.713950 4.750412 2.785587 4.080707 2.202156 3.479096 1.106778 2.175394 2.491626 4.332014 3.932178 0.000000 3.124197 3.546491 4.578674 2.626368 4.001622 2.178946 2.805102 1.105809 2.178711 3.090106 3.877537 2.778691 1.791218 0.000000 2.488026 2.884754 3.541688 4.626293 5.854861 3.476510 3.669681 2.235236 1.098390 3.872855 4.550814 4.008516 2.761750 2.460752 0.000000 2.473700 3.718268 2.824297 4.305213 5.310567 2.941413 3.399700 2.226614 1.100340 2.780045 3.984226 4.183463 2.508161 3.120400 1.827454 0.000000 4.752129 5.646410 5.797563 1.033475 2.080596 2.097635 3.367786 2.573675 4.055047 2.611906 3.995242 3.529381 2.481183 2.699330 4.796295 4.503554 0.000000 5.467431 6.600575 6.018558 2.105998 1.026890 2.952407 3.702327 4.281047 5.420488 2.865059 3.628987 4.069645 4.388748 4.682803 6.396335 5.603487 2.447296 0.000000 5.435082 6.186156 6.291946 2.053147 1.020037 3.217508 3.504567 4.463477 5.673231 3.670493 3.564541 3.379687 4.834603 4.475237 6.502241 6.154793 2.645903 1.732909 0.000000 C4H10N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.12 AuxInfo=1/0/N:8,9,7,6,5,4,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:19SO1O1NNCCCCHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s6;s6;s1s8;s6;s7;s7;s8;s8;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 2.4887994 0.8065904 0.7453477 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= 15096 LenC2= 2937 LenP2D= 10151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.50D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -815.159098069807 -815.279646632375 -0.120548562568 -815.286747833665 -0.007101201290 -814.714849765729 0.571898067936 -815.616226054261 -0.901376288532 -815.578188335704 0.038037718556 -815.602396038467 -0.024207702762 -815.639870304122 -0.037474265655 -815.641256907235 -0.001386603112 -815.641341736659 -0.000084829425 -815.641349683101 -0.000007946442 -815.641306305271 0.000043377830 -815.641305648248 0.000000657023 -815.641306470080 -0.000000821832 -815.641306458361 0.000000011719 -815.641306523235 -0.000000064874 -815.641306533185 -0.000000009950 -815.641306533465 -0.000000000280 -815.641306533473 -0.000000000009 -815.641306533474 -0.000000000001 -815.641306533 20 8.126899993173e+02 -3.079498617198e+03 8.724334875237e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25682445. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25675660. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.20D-15 1.67D-09 XBig12= 1.66D+02 5.55D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.20D-15 1.67D-09 XBig12= 1.04D+02 2.55D+00. 57 vectors produced by pass 2 Test12= 5.20D-15 1.67D-09 XBig12= 4.50D-01 1.21D-01. 57 vectors produced by pass 3 Test12= 5.20D-15 1.67D-09 XBig12= 2.50D-04 1.75D-03. 36 vectors produced by pass 4 Test12= 5.20D-15 1.67D-09 XBig12= 1.87D-08 2.11D-05. 4 vectors produced by pass 5 Test12= 5.20D-15 1.67D-09 XBig12= 2.11D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.67D-09 XBig12= 3.27D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.323 0.158 83.146 -0.777 0.869 77.814 177.982 12.090 153.874 -4.156 13.808 195.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.600S 2017-07-30T07:37:44.000+02:00 -88.27068 -18.74759 -18.74747 -14.03731 -14.01966 -9.96785 -9.95189 -9.94119 -9.93951 -7.86342 -5.88339 -5.88154 -5.88011 -0.94825 -0.90397 -0.85822 -0.79039 -0.72221 -0.68976 -0.63903 -0.56180 -0.54832 -0.48915 -0.47678 -0.46860 -0.45579 -0.42534 -0.40458 -0.39476 -0.38458 -0.37246 -0.35478 -0.34929 -0.33170 -0.23243 -0.22361 -0.22098 -0.22050 -0.21100 -0.20619 -0.06628 -0.03282 -0.00966 0.01325 0.04606 0.05316 0.07053 0.09465 0.10242 0.10903 0.12345 0.13265 0.14492 0.15369 0.16177 0.18262 0.18895 0.20493 0.24241 0.25087 0.26075 0.27414 0.29503 0.30901 0.32054 0.33549 0.38842 0.39250 0.40705 0.42154 0.43639 0.46323 0.48176 0.52788 0.53148 0.58135 0.60168 0.61271 0.65235 0.66294 0.66929 0.72404 0.75882 0.76458 0.79997 0.82469 0.84679 0.88331 0.89894 0.91231 0.92732 0.94404 0.98929 1.00365 1.02688 1.05236 1.07792 1.11060 1.15455 1.22427 1.26884 1.35292 1.39475 1.45423 1.49875 5.10516 5.11669 5.14282 7.32100 22.45122 22.54446 22.61110 22.61978 31.39750 31.46504 41.42837 41.44083 191.54746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C H H H H H H H H H H 0.954393 -0.566973 -0.568261 -0.332882 -0.582005 0.003212 -0.585574 -0.455485 -0.570106 0.229882 0.295354 0.288207 0.238664 0.250079 0.281733 0.272893 0.262128 0.276321 0.308420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O N N C C C C 0.954393 -0.566973 -0.568261 -0.070754 0.002736 0.233094 -0.002014 0.033259 -0.015480 0.00000 3.01132009e+00 1.43218937e+00 -4.76444869e-01 1.03323231e+02 1.58292456e-01 8.31455618e+01 -7.76824127e-01 8.68857556e-01 7.78142433e+01 -0.0023 -0.0013 -0.0011 1.7950 6.7992 13.3839 43.3602 80.3630 126.6820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2068 80.3604 126.6807 194.9668 211.2504 258.0604 261.5624 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