Gaussian 09 GINC-KIMIK2070 CBGUSER 000024994 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:7,8,9,10,4,5,6,1,2,3/E:(3,4)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s2;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2308.inp" -scrdir="/scratch/" chk=000024994.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024994 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 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 5 8 6 9 6 10 5 6 11 12 7 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4248 1.4198 1.4322 1.4213 1.4339 1.4216 1.5329 1.5374 1.0992 1.0959 1.5232 1.0967 1.0956 1.0948 1.0952 1.0956 1.0937 1.0947 1.0942 1.0935 1.0936 1.0945 1.0934 1.0943 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 5 6 6 5 5 5 6 6 11 1 1 1 4 4 7 2 2 2 3 3 4 5 5 5 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 8 9 10 6 11 12 11 12 12 4 7 13 7 13 13 3 4 14 4 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.4088 112.9032 112.302 113.3679 108.874 110.6486 106.9888 111.5984 104.9073 109.0348 108.8423 109.3249 111.1432 109.3257 109.1455 110.6693 108.6107 108.9915 107.7008 109.7088 111.1533 111.9798 110.8711 111.2942 106.6262 107.4139 108.446 111.1244 111.9155 107.6428 110.9568 107.0915 107.8764 111.1045 113.1081 107.3558 110.6463 106.7668 107.5347 108.1402 110.5465 111.2314 108.4552 108.2178 110.1551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 6 6 6 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 1 1 1 4 4 4 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 9 9 9 6 6 6 10 10 10 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 4 7 13 18 19 20 3 4 14 21 22 23 2 4 14 24 25 26 1 7 13 1 7 13 1 7 13 2 3 14 2 3 14 2 3 14 15 16 17 15 16 17 15 16 17 178.602 -60.0052 59.1319 79.1067 -45.5552 -163.9248 59.2667 -58.7633 179.9989 80.0848 -45.0576 -163.5179 61.8785 -179.5375 -58.4264 176.258 57.6674 -65.0421 -61.6774 178.3405 57.7923 57.2757 -62.7065 176.7453 172.0705 52.0883 -68.4599 -61.5155 178.5882 58.3849 178.4529 58.5565 -61.6468 64.2316 -55.6647 -175.868 71.2282 -169.8174 -49.0165 -168.6755 -49.721 71.0799 -48.0209 70.9335 -168.2656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4103 LenP2D= 14119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.40D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00298 0.00341 0.00785 0.01232 0.01314 0.01372 0.01414 0.01421 0.03589 0.04252 0.04906 0.04977 0.05564 0.05595 0.05714 0.06379 0.07629 0.08245 0.09496 0.10005 0.10116 0.10223 0.10630 0.10651 0.10679 0.12253 0.13798 0.15924 0.16000 0.16000 0.16000 0.16000 0.16001 0.16019 0.16032 0.16091 0.16123 0.16255 0.17687 0.19067 0.19695 0.21019 0.22024 0.24234 0.25526 0.25657 0.28786 0.29780 0.30038 0.33775 0.33970 0.34117 0.34155 0.34192 0.34218 0.34241 0.34279 0.34309 0.34320 0.34356 0.34391 0.34402 0.34410 0.34415 0.35568 0.38097 0.40586 0.41884 0.42285 0.42453 0.44019 RFO step: Lambda=-9.99085240D-08. 1 2 0.00097372 0.00000079 0.00000074 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A43 A44 A45 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 2.80124 2.76059 2.78175 2.78042 2.75051 2.77856 2.90398 2.89542 2.08773 2.08870 2.90944 2.10470 2.09197 2.08783 2.09021 2.08770 2.09740 2.09952 2.08252 2.09543 2.09051 2.08154 2.08081 2.09619 2.09032 1.98735 2.00112 1.97196 1.95907 1.89860 1.92526 1.88608 1.91645 1.87600 1.83233 1.94548 1.89094 1.96131 1.90784 1.92275 1.94691 1.99037 1.78699 1.85841 1.94529 1.93799 1.94781 1.92949 1.92568 1.87754 1.88958 1.89197 1.96145 1.94309 1.85061 1.90026 1.89978 1.90726 1.95122 1.93838 1.84162 1.90784 1.90380 1.91985 1.84929 1.93315 1.94047 1.91417 1.92344 1.90292 2.82736 -1.32795 0.79046 1.17394 -0.96308 -3.03566 1.06275 -1.04335 -3.13825 1.31835 -0.81773 -2.89748 1.15265 -2.94889 -0.83297 3.13950 1.06478 -1.05386 -1.15652 3.00914 0.86876 0.92978 -1.18774 2.95506 2.98341 0.86588 -1.27450 -1.04484 3.08354 0.96297 -3.13844 0.98994 -1.13063 1.10338 -1.05142 3.11119 1.04813 3.13709 -1.05346 3.09956 -1.09466 0.99797 -1.05167 1.03728 3.12992 -0.00007 -0.00003 -0.00004 -0.00008 0.00007 -0.00006 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00035 -0.00023 -0.00012 -0.00036 0.00000 -0.00028 0.00006 -0.00001 -0.00006 0.00001 0.00017 0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00005 0.00007 -0.00004 0.00009 0.00009 -0.00003 -0.00002 0.00006 0.00002 -0.00002 0.00013 0.00016 0.00016 0.00001 0.00000 -0.00007 -0.00018 0.00008 0.00006 0.00003 -0.00001 0.00004 0.00008 -0.00019 -0.00008 0.00010 -0.00001 -0.00015 0.00002 0.00014 -0.00009 -0.00014 0.00008 0.00010 0.00001 0.00006 0.00020 -0.00008 0.00005 -0.00017 0.00003 -0.00003 0.00008 0.00017 0.00014 -0.00020 -0.00004 -0.00015 0.00007 0.00011 0.00009 -0.00002 -0.00002 -0.00020 -0.00048 -0.00037 -0.00059 -0.00117 -0.00103 -0.00098 0.00027 0.00045 0.00025 0.00002 0.00011 0.00011 -0.00023 -0.00026 -0.00018 0.00067 0.00060 0.00073 0.00028 0.00018 0.00033 0.00030 0.00020 0.00035 0.00040 0.00030 0.00045 0.00001 0.00015 0.00015 -0.00006 0.00009 0.00008 -0.00001 0.00013 0.00013 0.00058 0.00056 0.00059 0.00071 0.00068 0.00071 0.00070 0.00068 0.00071 -0.00001 0.00003 -0.00003 -0.00008 0.00019 -0.00005 -0.00010 -0.00009 0.00001 0.00002 -0.00006 0.00007 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 0.00004 0.00020 0.00000 -0.00006 -0.00016 0.00003 0.00008 -0.00003 -0.00003 0.00012 0.00004 -0.00003 0.00032 -0.00011 -0.00006 -0.00014 0.00008 -0.00003 -0.00002 -0.00015 0.00000 0.00012 0.00004 -0.00001 -0.00029 0.00010 0.00012 0.00004 -0.00015 0.00014 0.00006 -0.00011 -0.00001 0.00008 0.00008 -0.00005 0.00002 -0.00009 0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00016 0.00003 0.00006 -0.00110 -0.00095 -0.00116 0.00018 0.00034 0.00022 -0.00025 -0.00015 -0.00015 0.00060 0.00051 0.00057 0.00088 0.00090 0.00092 -0.00002 0.00005 0.00034 -0.00015 -0.00008 0.00021 0.00006 0.00013 0.00042 -0.00073 -0.00070 -0.00069 -0.00064 -0.00062 -0.00060 -0.00075 -0.00073 -0.00071 0.00018 0.00033 0.00019 0.00014 0.00029 0.00015 -0.00011 0.00004 -0.00010 -0.00035 -0.00020 -0.00015 -0.00044 0.00019 -0.00033 -0.00004 -0.00010 -0.00004 0.00002 0.00011 0.00011 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00011 -0.00004 0.00010 0.00010 0.00001 -0.00001 0.00009 0.00007 0.00018 0.00013 0.00010 0.00000 0.00004 0.00008 -0.00011 -0.00021 0.00020 0.00010 0.00000 0.00031 -0.00007 0.00002 -0.00032 0.00000 0.00006 -0.00003 -0.00029 0.00002 0.00026 -0.00005 -0.00015 -0.00021 0.00021 0.00012 0.00010 0.00004 0.00007 0.00012 -0.00029 0.00003 0.00005 0.00016 0.00013 0.00016 -0.00030 0.00000 -0.00014 0.00004 0.00012 0.00011 -0.00004 0.00001 -0.00024 -0.00032 -0.00034 -0.00054 -0.00227 -0.00198 -0.00214 0.00046 0.00079 0.00046 -0.00022 -0.00004 -0.00004 0.00037 0.00025 0.00039 0.00155 0.00151 0.00165 0.00025 0.00023 0.00067 0.00015 0.00012 0.00056 0.00046 0.00043 0.00088 -0.00072 -0.00055 -0.00054 -0.00070 -0.00053 -0.00052 -0.00076 -0.00059 -0.00058 0.00076 0.00089 0.00078 0.00084 0.00097 0.00086 0.00059 0.00072 0.00061 2.80089 2.76039 2.78160 2.77998 2.75070 2.77824 2.90394 2.89532 2.08768 2.08872 2.90954 2.10481 2.09196 2.08782 2.09019 2.08767 2.09745 2.09963 2.08248 2.09552 2.09061 2.08155 2.08080 2.09628 2.09039 1.98753 2.00124 1.97206 1.95906 1.89864 1.92534 1.88598 1.91624 1.87620 1.83243 1.94548 1.89125 1.96124 1.90787 1.92243 1.94691 1.99043 1.78696 1.85812 1.94530 1.93825 1.94776 1.92934 1.92547 1.87775 1.88970 1.89207 1.96149 1.94316 1.85073 1.89997 1.89980 1.90731 1.95137 1.93851 1.84178 1.90754 1.90381 1.91971 1.84932 1.93328 1.94059 1.91413 1.92345 1.90268 2.82705 -1.32829 0.78992 1.17167 -0.96506 -3.03780 1.06321 -1.04256 -3.13778 1.31813 -0.81777 -2.89752 1.15302 -2.94864 -0.83258 3.14105 1.06629 -1.05221 -1.15626 3.00937 0.86943 0.92993 -1.18762 2.95563 2.98387 0.86632 -1.27362 -1.04556 3.08299 0.96243 -3.13914 0.98941 -1.13115 1.10262 -1.05202 3.11061 1.04889 3.13798 -1.05268 3.10040 -1.09369 0.99883 -1.05108 1.03801 3.13053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000019 0.003501 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.121641e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 5 8 6 9 6 10 5 6 11 12 7 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4824 1.4608 1.472 1.4713 1.4555 1.4704 1.5367 1.5322 1.1048 1.1053 1.5396 1.1138 1.107 1.1048 1.1061 1.1048 1.1099 1.111 1.102 1.1089 1.1063 1.1015 1.1011 1.1093 1.1061 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 6 6 5 5 5 6 6 11 1 1 1 4 4 7 2 2 2 3 3 4 5 5 5 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 8 9 10 6 11 12 11 12 12 4 7 13 7 13 13 3 4 14 4 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 113.8666 114.6557 112.9852 112.2462 108.782 110.3091 108.0647 109.8044 107.487 104.9845 111.4681 108.343 112.3749 109.3115 110.1656 111.5495 114.0398 102.3871 106.4791 111.4567 111.0387 111.6012 110.5514 110.3335 107.5751 108.2649 108.4022 112.3826 111.331 106.0322 108.8769 108.8492 109.2778 111.7965 111.0612 105.517 109.311 109.08 109.999 105.9564 110.7615 111.1809 109.6738 110.2049 109.0291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 6 6 6 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 1 1 1 4 4 4 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 9 9 9 6 6 6 10 10 10 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 4 7 13 18 19 20 3 4 14 21 22 23 2 4 14 24 25 26 1 7 13 1 7 13 1 7 13 2 3 14 2 3 14 2 3 14 15 16 17 15 16 17 15 16 161.9959 -76.086 45.2899 67.2616 -55.1804 -173.9303 60.891 -59.7797 -179.8082 75.5357 -46.8523 -166.0134 66.0418 -168.9588 -47.7256 179.8802 61.0076 -60.3818 -66.2636 172.4111 49.7764 53.2726 -68.0527 169.3126 170.9368 49.6115 -73.0232 -59.865 176.674 55.1742 -179.8194 56.7196 -64.7802 63.219 -60.2421 178.2582 60.0533 179.7418 -60.3589 177.5919 -62.7196 57.1797 -60.2565 59.432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 132.0731 AuxInfo=1/0/N:7,8,9,10,4,5,6,1,2,3/E:(3,4)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s2;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.545703 0.000000 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0.03576 -0.03288 -0.08097 -0.08611 0.05455 0.26394 0.05555 -0.44770 -0.37970 0.11658 0.44653 -0.12648 0.02652 0.67077 0.80428 -0.09778 -0.40782 -1.06165 -0.30384 0.12794 -0.43299 -0.71846 0.54999 -0.38657 0.41562 -0.18075 -0.15024 -0.71762 0.58636 0.90423 -0.69544 -1.50695 -0.33727 0.02487 -0.69489 -0.17505 -0.10806 -0.18839 0.48302 0.03787 -0.14656 0.05956 -0.21153 -0.02498 0.04188 -0.11938 -0.13731 0.08536 0.01330 -0.00004 -0.01556 0.01139 0.03581 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85947 0.93780 0.89966 1.09497 1.09292 1.26617 0.26412 0.31175 0.40024 1.13229 0.85947 0.94008 0.88544 1.31820 0.99248 1.14183 0.47289 0.14274 0.35258 1.13230 0.85943 0.93954 0.89696 0.98433 1.30089 1.16378 0.15051 0.43376 0.39400 1.17422 0.81410 0.72604 0.64126 0.86485 0.93077 0.89915 0.07054 0.21302 0.18196 1.17440 0.81410 0.74577 0.50195 0.88458 0.75965 0.92419 0.00199 0.01414 0.12127 1.17454 0.81396 0.76335 0.50967 0.80057 0.91773 0.77576 0.01852 0.16359 0.09853 1.17420 0.81428 0.72684 0.68283 0.90731 0.92212 0.90639 0.18221 0.24685 0.18433 1.17428 0.81431 0.74931 0.65208 0.79230 0.97326 0.90326 0.08805 0.22720 0.15851 1.17425 0.81434 0.74567 0.65746 0.95248 0.75598 0.96675 0.19548 0.07584 0.22534 1.17428 0.81431 0.74874 0.64947 0.82327 0.92768 0.91901 0.12082 0.17445 0.17066 0.51151 0.24974 0.51572 0.24984 0.52250 0.27328 0.52000 0.21860 0.51684 0.25515 0.51379 0.26802 0.51137 0.25500 0.52096 0.26202 0.51923 0.27933 0.51858 0.24751 0.52179 0.27152 0.51475 0.24705 0.51830 0.24899 0.51817 0.25199 0.51929 0.27492 0.51804 0.25299 0.7131 -1.4325 0.2703 1.6229 -53.1295 -59.5486 -66.2797 -1.3220 0.1581 0.8417 6.5231 0.1040 -6.6271 -1.3220 0.1581 0.8417 -8.5397 4.3595 -0.9381 -11.7501 9.6572 11.6359 7.6051 1.8334 4.8476 2.8824 -1670.2811 -427.5962 -321.1088 4.7293 27.0710 13.1681 -3.5147 6.0255 -9.1657 -360.6549 -358.2889 -118.5831 -1.9430 1.6325 13.3047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,8,9,10,4,5,6,1,2,3/E:(3,4)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s2;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.642560 0.000000 4.191488 2.420609 0.000000 2.395172 2.520341 2.394018 0.000000 1.482352 3.045366 3.784141 1.536721 0.000000 2.945688 1.472039 1.455507 1.532192 2.547926 0.000000 2.497654 4.417339 4.948636 2.556007 1.539607 3.917417 0.000000 1.460839 4.462024 5.483561 3.723573 2.466528 4.130069 3.141691 0.000000 4.659460 1.471337 2.954019 3.034244 3.654458 2.477655 4.690335 5.488937 0.000000 5.127169 2.967900 1.470353 3.737344 4.967751 2.439639 6.272379 6.281478 3.638615 0.000000 2.555770 3.443445 2.583737 1.104777 2.162239 2.148939 2.854953 4.003863 4.027792 3.903985 0.000000 3.370940 2.812584 2.639883 1.105290 2.182256 2.171829 2.733326 4.602341 2.750344 4.070664 1.782148 0.000000 2.115886 2.624768 4.072691 2.175775 1.113760 2.714136 2.189320 2.605869 3.151298 5.114873 3.077406 2.604048 0.000000 2.587638 2.022757 2.126691 2.188827 2.778341 1.107025 4.254088 3.650637 3.353598 2.635313 2.531558 3.099323 2.976756 0.000000 2.781704 5.083935 5.899013 3.521221 2.200788 4.740024 1.104830 2.882619 5.416625 7.150556 3.837909 3.777777 2.552040 4.925361 0.000000 3.454868 4.526189 5.103454 2.838552 2.188482 4.207766 1.106089 4.107881 4.440502 6.486603 3.291178 2.567739 2.531602 4.779586 1.783841 0.000000 2.764751 5.048758 5.082653 2.790902 2.184711 4.253742 1.104762 3.586542 5.382734 6.439878 2.647172 3.008567 3.107477 4.539469 1.790595 1.793166 0.000000 2.144931 5.279400 6.271243 4.245448 2.825230 4.941583 2.922778 1.109897 6.130134 7.202246 4.470107 4.985630 3.027027 4.604472 2.319162 3.893235 3.326652 0.000000 2.132878 4.095949 5.578214 3.975207 2.716901 4.142318 3.561891 1.111016 5.086340 6.274250 4.510445 4.763510 2.375316 3.710834 3.275134 4.338952 4.254930 1.806694 0.000000 2.058574 5.067415 5.896394 4.419543 3.377575 4.631054 4.102687 1.102022 6.251818 6.520958 4.528829 5.403287 3.595540 3.922095 3.863773 5.122037 4.363688 1.799072 1.804787 0.000000 4.483094 2.146152 3.555681 2.880790 3.236164 2.897844 3.980323 5.252391 1.108852 4.513447 3.928432 2.381945 2.693945 3.809184 4.669752 3.556111 4.754582 5.712980 4.881865 6.150506 0.000000 5.235006 2.135058 2.562188 3.240857 4.230947 2.670512 5.183745 6.248945 1.106251 3.230609 4.050499 2.776452 3.964778 3.665675 6.045689 4.871633 5.709052 6.893293 5.977533 6.966908 1.806834 0.000000 5.433617 2.060410 3.829203 4.071220 4.507345 3.367015 5.553850 6.072715 1.101505 4.203269 5.084147 3.833057 3.810449 4.074248 6.159856 5.281468 6.338133 6.737404 5.494825 6.812322 1.800386 1.808478 0.000000 6.035694 3.928036 2.065082 4.451039 5.815674 3.351975 7.005528 7.265497 4.340181 1.101119 4.472190 4.624704 6.040491 3.646540 7.952107 7.145854 7.072172 8.147828 7.318548 7.500394 5.192224 3.688653 4.899239 0.000000 4.932095 3.407330 2.132769 4.035467 5.099311 2.727322 6.469454 6.007519 4.393673 1.109258 4.056701 4.615971 5.313381 2.454317 7.268698 6.858551 6.577923 6.990439 6.067610 6.063093 5.227233 4.175424 4.935438 1.807024 0.000000 5.489412 2.661322 2.135605 4.162026 5.237382 2.727443 6.606717 6.492116 3.226667 1.106149 4.577391 4.417220 5.146137 2.959650 7.420361 6.747890 6.941689 7.442449 6.292787 6.782309 4.251741 2.920051 3.524017 1.810351 1.803925 0.000000 1.9207048 0.6793338 0.6360115 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4094 LenP2D= 14040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.48D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.107237545009 -501.172727482890 -0.065489937881 -501.308360798700 -0.135633315810 -501.312914745499 -0.004553946799 -501.315744761181 -0.002830015682 -501.315777519152 -0.000032757971 -501.315782757640 -0.000005238488 -501.315689783560 0.000092974081 -501.315690015407 -0.000000231848 -501.315690010603 0.000000004804 -501.315690041013 -0.000000030410 -501.315690041919 -0.000000000906 -501.315690042054 -0.000000000135 -501.315690042057 -0.000000000003 -501.315690042066 -0.000000000008 -501.315690042 15 4.996608391667e+02 -2.386022303172e+03 7.785037183708e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.80565828e-01 -5.63591416e-01 1.06339529e-01 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 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017328923 0.025615196 0.001620314 -0.002569551 0.019293755 0.027970460 0.008329964 -0.008006125 -0.024596904 0.000990655 0.019294422 -0.008855476 -0.007749158 -0.015823142 -0.017676581 0.017887098 -0.011508821 -0.016787758 0.002855905 -0.012390894 -0.005471874 0.012812630 0.015084485 0.010001998 -0.006866377 -0.023486740 0.008057738 -0.017781802 0.006965803 0.003402752 0.003215691 0.003998684 -0.003761988 -0.002721024 -0.004614503 0.002299424 -0.002810841 -0.006477102 0.009953742 0.003173314 0.002361252 0.010656577 0.004870002 -0.002013825 0.003136537 -0.002271137 -0.005515628 -0.003825753 -0.000807489 0.004506742 -0.005036363 0.009474713 -0.004596705 -0.002935550 0.002099621 -0.008917711 0.006353926 -0.000708951 0.006075476 0.002847863 0.005985493 -0.007043042 -0.005856996 -0.003233680 0.000914804 -0.008299574 -0.002061156 -0.000542396 0.006565631 -0.002995579 0.000223310 -0.005867084 0.000463839 0.008955511 0.006901309 -0.002253257 -0.002352805 0.009203631 0.027970460 0.009923676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.332256903207 -501.332266681222 -0.000009778015 -501.332266013404 0.000000667818 -501.332267005440 -0.000000992036 -501.332267015734 -0.000000010294 -501.332267017231 -0.000000001497 -501.332267017407 -0.000000000176 -501.332267017415 -0.000000000008 -501.332267017412 0.000000000003 -501.332267017 9 4.989060067830e+02 -2.361412429313e+03 7.668290221852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760065 -18.757126 -18.752766 -9.980765 -9.945596 -9.929572 -9.928537 -9.928374 -9.889677 -9.884668 -0.953568 -0.920137 -0.897319 -0.716705 -0.663724 -0.619489 -0.615681 -0.600926 -0.530991 -0.507756 -0.448230 -0.442220 -0.427008 -0.418703 -0.392565 -0.385906 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0.07656 -0.16048 -0.03167 0.01694 -0.11005 -0.13700 0.07521 0.01093 -0.00952 -0.01245 0.01670 0.03101 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13240 0.85939 0.94365 0.91928 1.16071 1.06122 1.18406 0.34464 0.32436 0.36594 1.13242 0.85936 0.94778 0.89725 1.30303 0.98308 1.11930 0.47764 0.17415 0.37037 1.13240 0.85935 0.94484 0.91242 0.99712 1.25985 1.15356 0.19691 0.42001 0.39992 1.17425 0.81411 0.72703 0.63813 0.86211 0.93109 0.89247 0.07089 0.21382 0.15979 1.17449 0.81409 0.74446 0.53257 0.87333 0.73584 0.91960 0.01266 0.01432 0.09564 1.17462 0.81395 0.76377 0.51960 0.78758 0.88221 0.79458 0.02667 0.14984 0.11019 1.17424 0.81432 0.72635 0.68622 0.90051 0.91123 0.90208 0.18885 0.21729 0.19491 1.17437 0.81434 0.74802 0.66190 0.83251 0.96432 0.83288 0.12349 0.22546 0.13076 1.17435 0.81437 0.74564 0.67098 0.93352 0.74186 0.95853 0.19455 0.08110 0.21681 1.17437 0.81430 0.74783 0.66775 0.82438 0.89296 0.91229 0.13545 0.16546 0.17502 0.50733 0.24898 0.51141 0.27077 0.51406 0.29297 0.51482 0.23905 0.51133 0.27204 0.50864 0.27995 0.50846 0.26338 0.51406 0.28598 0.51191 0.28423 0.51405 0.25432 0.51480 0.28262 0.50997 0.25462 0.51416 0.25610 0.51435 0.25690 0.51261 0.27935 0.51166 0.25942 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 24 25 26 O O O C C C C C C C H H H H H H H H H H H H H H H H -0.295638 -0.264374 -0.276390 -0.483673 0.082994 -0.023013 -0.716025 -0.508037 -0.531714 -0.509816 0.243686 0.217823 0.192963 0.246128 0.216632 0.211411 0.228160 0.199958 0.203866 0.231626 0.202583 0.235405 0.229742 0.228746 0.208037 0.228916 0.00000 1.98979257e-01 -5.13270906e-01 2.40606445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5058 -1.3046 0.6116 1.5270 -54.5161 -58.6600 -65.4858 -1.7893 0.5911 1.8087 5.0379 0.8940 -5.9318 -1.7893 0.5911 1.8087 -14.6751 6.7952 2.4838 -13.2989 10.7383 15.1424 5.6375 3.6656 7.0719 5.0991 -1625.8697 -486.7285 -361.4182 -9.8467 48.0322 13.5117 -9.5803 21.6460 -17.2042 -357.6140 -355.6137 -137.2990 0.4969 8.6581 12.6231 0 -501.332267 4.411E-9 3.505E-5 3.7455303,0.6646445,-4.4101748,-1.3302735,0.4394983,1.3447459 C01 [X(C7H16O3)] 0.1989793 -0.5132709 0.2406064 @ -0.000011520 -0.000072629 0.000001122 -0.000030617 -0.000043436 -0.000048088 -0.000092186 0.000040180 -0.000033243 -0.000011611 0.000010246 -0.000046375 0.000000784 0.000112565 -0.000003699 0.000102436 -0.000030992 0.000072290 0.000059854 -0.000037446 -0.000013481 -0.000018664 0.000059714 -0.000041799 0.000040056 0.000091764 0.000069562 0.000031737 -0.000037806 -0.000058853 -0.000008546 0.000001866 0.000021792 -0.000018888 -0.000014627 0.000022383 0.000007348 -0.000035285 0.000009995 -0.000013648 -0.000010304 0.000019695 -0.000011032 0.000001803 0.000006614 -0.000025069 0.000009886 -0.000002029 -0.000018806 0.000009836 0.000011407 0.000001076 -0.000032788 0.000004861 0.000007172 -0.000024260 0.000019712 0.000005688 -0.000013988 -0.000012988 0.000002278 -0.000011358 -0.000024548 -0.000011025 -0.000005485 -0.000019902 -0.000006016 0.000003374 -0.000002865 0.000006821 -0.000000723 0.000004450 0.000003434 0.000019220 0.000016186 0.000008944 0.000010672 0.000027803 132.0731 AuxInfo=1/0/N:7,8,9,10,4,5,6,1,2,3/E:(3,4)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s2;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000024994 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:7,8,9,10,4,5,6,1,2,3/E:(3,4)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s2;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18789.inp" -scrdir="/scratch/" chk=000024994-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 000024994 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 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000321 0.000068 0.036788 0.011293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.709781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.3451335596 132 304 132 41 41 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 26 26 26 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 0 0 0 132.0731 AuxInfo=1/0/N:7,8,9,10,4,5,6,1,2,3/E:(3,4)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s2;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.642560 0.000000 4.191487 2.420609 0.000000 2.395172 2.520341 2.394018 0.000000 1.482352 3.045365 3.784141 1.536721 0.000000 2.945687 1.472039 1.455507 1.532192 2.547925 0.000000 2.497654 4.417339 4.948636 2.556007 1.539608 3.917417 0.000000 1.460840 4.462025 5.483561 3.723573 2.466528 4.130069 3.141691 0.000000 4.659459 1.471336 2.954019 3.034244 3.654458 2.477656 4.690335 5.488938 0.000000 5.127168 2.967900 1.470353 3.737344 4.967751 2.439638 6.272379 6.281478 3.638614 0.000000 2.555770 3.443445 2.583736 1.104776 2.162240 2.148939 2.854954 4.003864 4.027792 3.903984 0.000000 3.370939 2.812584 2.639882 1.105290 2.182255 2.171829 2.733326 4.602341 2.750344 4.070663 1.782148 0.000000 2.115886 2.624768 4.072691 2.175775 1.113760 2.714135 2.189321 2.605869 3.151298 5.114872 3.077407 2.604048 0.000000 2.587638 2.022758 2.126691 2.188828 2.778341 1.107025 4.254088 3.650638 3.353599 2.635312 2.531558 3.099323 2.976757 0.000000 2.781704 5.083935 5.899012 3.521220 2.200788 4.740024 1.104829 2.882619 5.416625 7.150556 3.837908 3.777776 2.552041 4.925361 0.000000 3.454868 4.526189 5.103453 2.838552 2.188482 4.207766 1.106089 4.107881 4.440503 6.486603 3.291178 2.567739 2.531602 4.779586 1.783840 0.000000 2.764750 5.048758 5.082653 2.790901 2.184711 4.253741 1.104761 3.586542 5.382734 6.439878 2.647172 3.008567 3.107477 4.539469 1.790594 1.793165 0.000000 2.144931 5.279400 6.271242 4.245448 2.825231 4.941583 2.922778 1.109896 6.130134 7.202245 4.470108 4.985630 3.027027 4.604472 2.319162 3.893235 3.326652 0.000000 2.132878 4.095949 5.578213 3.975207 2.716900 4.142318 3.561891 1.111016 5.086340 6.274249 4.510445 4.763510 2.375316 3.710834 3.275134 4.338952 4.254929 1.806693 0.000000 2.058574 5.067415 5.896394 4.419543 3.377575 4.631053 4.102687 1.102022 6.251817 6.520957 4.528829 5.403286 3.595539 3.922095 3.863773 5.122037 4.363688 1.799072 1.804787 0.000000 4.483094 2.146151 3.555681 2.880790 3.236164 2.897844 3.980324 5.252391 1.108852 4.513447 3.928432 2.381945 2.693945 3.809184 4.669752 3.556112 4.754582 5.712980 4.881865 6.150505 0.000000 5.235006 2.135058 2.562188 3.240858 4.230946 2.670513 5.183745 6.248945 1.106251 3.230609 4.050499 2.776453 3.964777 3.665675 6.045689 4.871634 5.709051 6.893293 5.977533 6.966908 1.806834 0.000000 5.433616 2.060409 3.829202 4.071220 4.507344 3.367015 5.553851 6.072715 1.101505 4.203268 5.084147 3.833057 3.810449 4.074247 6.159856 5.281469 6.338133 6.737403 5.494824 6.812322 1.800386 1.808479 0.000000 6.035693 3.928036 2.065081 4.451038 5.815674 3.351975 7.005528 7.265497 4.340180 1.101119 4.472189 4.624703 6.040490 3.646539 7.952106 7.145853 7.072171 8.147828 7.318548 7.500394 5.192224 3.688653 4.899239 0.000000 4.932095 3.407330 2.132770 4.035468 5.099311 2.727322 6.469455 6.007519 4.393673 1.109258 4.056701 4.615971 5.313381 2.454316 7.268698 6.858551 6.577923 6.990439 6.067610 6.063092 5.227233 4.175425 4.935438 1.807024 0.000000 5.489411 2.661322 2.135605 4.162026 5.237381 2.727443 6.606717 6.492117 3.226667 1.106148 4.577391 4.417220 5.146137 2.959650 7.420361 6.747890 6.941689 7.442449 6.292787 6.782308 4.251741 2.920052 3.524017 1.810351 1.803925 0.000000 C7H16O3 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 0 0 0 132.0731 AuxInfo=1/0/N:7,8,9,10,4,5,6,1,2,3/E:(3,4)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s2;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9207047 0.6793338 0.6360115 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= 4278 NPrTT= 21168 LenC2= 4094 LenP2D= 14040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.48D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.137022880449 -501.196613047105 -0.059590166655 -501.322548718858 -0.125935671753 -501.328281159607 -0.005732440749 -501.332129559706 -0.003848400100 -501.332190100273 -0.000060540567 -501.332195707515 -0.000005607242 -501.332206755808 -0.000011048293 -501.332206942395 -0.000000186586 -501.332206930414 0.000000011981 -501.332206960986 -0.000000030572 -501.332206962241 -0.000000001255 -501.332206962322 -0.000000000081 -501.332206962333 -0.000000000011 -501.332206962321 0.000000000013 -501.332206962 15 4.989062624655e+02 -2.361412908912e+03 7.668293059247e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.61D-15 1.23D-09 XBig12= 7.18D+01 1.43D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.61D-15 1.23D-09 XBig12= 1.18D+01 5.36D-01. 78 vectors produced by pass 2 Test12= 4.61D-15 1.23D-09 XBig12= 2.41D-02 1.73D-02. 78 vectors produced by pass 3 Test12= 4.61D-15 1.23D-09 XBig12= 4.11D-06 1.77D-04. 32 vectors produced by pass 4 Test12= 4.61D-15 1.23D-09 XBig12= 1.48D-10 9.72D-07. 3 vectors produced by pass 5 Test12= 4.61D-15 1.23D-09 XBig12= 3.54D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.761 -1.090 85.853 -1.359 -0.269 77.657 129.760 0.744 133.700 -4.933 1.102 127.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT806.900S 2017-04-28T11:10:08.000+02:00 -18.76005 -18.75710 -18.75275 -9.98076 -9.94559 -9.92957 -9.92853 -9.92837 -9.88969 -9.88466 -0.95356 -0.92013 -0.89731 -0.71671 -0.66372 -0.61949 -0.61568 -0.60093 -0.53099 -0.50775 -0.44823 -0.44222 -0.42700 -0.41870 -0.39256 -0.38590 -0.38068 -0.37060 -0.36473 -0.35092 -0.34784 -0.34325 -0.31787 -0.31217 -0.30034 -0.28938 -0.25339 -0.24309 -0.21422 -0.20762 -0.19668 0.05714 0.06275 0.06567 0.08549 0.09551 0.10935 0.11597 0.12535 0.13357 0.13755 0.14733 0.15079 0.15907 0.16590 0.17038 0.17615 0.18305 0.18398 0.19427 0.20525 0.20646 0.21858 0.22937 0.23203 0.24073 0.24969 0.26472 0.26860 0.29142 0.29551 0.30938 0.31504 0.32247 0.32833 0.34628 0.34906 0.37722 0.39936 0.40381 0.42088 0.45141 0.46252 0.48269 0.48879 0.51757 0.57109 0.66891 0.71620 0.74078 0.76232 0.80651 0.85439 0.86455 0.87558 0.89441 0.91494 0.92522 0.93140 0.98033 1.00812 1.01829 1.03527 1.05121 1.06117 1.06823 1.08812 1.10359 1.11068 1.12927 1.13250 1.14577 1.15778 1.19280 1.20118 1.23067 1.30682 1.32791 1.41358 1.67422 1.71232 1.77042 22.44355 22.51204 22.52592 22.55624 22.58797 22.64386 22.67041 41.52287 41.54211 41.55899 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 24 25 26 O O O C C C C C C C H H H H H H H H H H H H H H H H -0.295748 -0.264407 -0.276387 -0.483785 0.083180 -0.022940 -0.715978 -0.507986 -0.531654 -0.509837 0.243716 0.217848 0.192908 0.246095 0.216611 0.211397 0.228146 0.199964 0.203849 0.231622 0.202572 0.235382 0.229731 0.228749 0.208037 0.228913 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.295748 -0.264407 -0.276387 -0.022221 0.276088 0.223154 -0.059824 0.127449 0.136032 0.155863 0.00000 -1.91405982e-01 4.81721202e-01 3.03627237e-01 9.87605857e+01 -1.08992450e+00 8.58533055e+01 -1.35938475e+00 -2.68726937e-01 7.76569152e+01 -18.1337 -13.1154 0.0007 0.0009 0.0013 7.1533 39.6620 62.6712 69.2588 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 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