Gaussian 09 GINC-KIMIK2062 CBGUSER 000138358 EM64L-G09RevD.01 12-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 84.0749 0 1 AuxInfo=1/0/N:7,6,4,5,2,3,1/E:(5,6)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15199.inp" -scrdir="/scratch/" chk=000138358.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 000138358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 2 3 5 8 4 9 10 4 11 12 13 14 6 15 16 7 17 18 19 20 21 1.5428 1.543 1.5142 1.0991 1.5428 1.0932 1.0965 1.5431 1.0964 1.0932 1.0926 1.096 1.5272 1.0971 1.0974 1.5203 1.0965 1.0964 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 9 1 1 1 4 4 11 2 2 2 3 3 13 1 1 1 6 6 15 5 5 5 7 7 17 6 6 6 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 5 8 5 8 8 4 9 10 9 10 10 4 11 12 11 12 12 3 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 87.163 114.8897 111.6052 114.7866 113.079 112.9014 87.1689 115.7825 114.8329 115.5496 113.4365 108.9039 87.1539 115.1305 115.7063 113.3585 115.4915 108.8474 87.1626 115.8625 113.7889 115.8606 113.7849 109.1418 111.5214 111.0071 109.092 110.0748 108.5078 106.4718 111.4926 109.9083 109.9125 109.4234 109.212 106.7734 110.9994 111.0167 110.2462 108.3284 108.0787 108.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 3 3 3 5 5 5 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 9 10 4 9 10 4 9 10 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 3 13 14 3 13 14 3 13 14 2 13 14 2 13 14 2 13 14 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 -25.0908 -142.199 89.4856 -141.1781 101.7137 -26.6017 88.6447 -28.4635 -156.7789 25.0871 -89.4421 142.1075 141.2716 26.7425 -101.708 -87.2229 158.2479 29.7975 -178.433 58.4282 -58.5933 82.6994 -40.4395 -157.4609 -48.8911 -172.0299 70.9487 25.0903 142.5614 -89.7091 142.4161 -100.1129 27.6166 -90.8133 26.6577 154.3872 -25.0873 -142.5602 89.716 91.1248 -26.3481 -154.0719 -142.3086 100.2185 -27.5053 -178.847 59.6383 -57.5964 -55.1784 -176.6931 66.0722 60.969 -60.5457 -177.7804 -60.2012 60.3504 -179.9283 61.5946 -177.8538 -58.1325 178.1413 -61.3071 58.4142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 12124 LenC2= 2431 LenP2D= 8915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.82D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00378 0.00409 0.00497 0.02219 0.02329 0.02924 0.03567 0.03616 0.03863 0.04680 0.04734 0.04782 0.04809 0.04889 0.04965 0.05537 0.05648 0.05892 0.06227 0.06288 0.06524 0.07844 0.07950 0.08301 0.08493 0.08544 0.10477 0.12289 0.12435 0.15999 0.16008 0.16179 0.20568 0.21855 0.22924 0.25556 0.26055 0.27567 0.28639 0.29825 0.30790 0.32895 0.33440 0.33877 0.34018 0.34066 0.34074 0.34097 0.34148 0.34248 0.34280 0.34292 0.34445 0.34461 0.34612 0.35403 RFO step: Lambda=-9.95146322D-07. 1 2 3 0.00145904 0.00000129 0.00000000 0.00000266 0.00000248 0.00000248 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.96945 2.97484 2.90033 2.09659 2.96452 2.08439 2.09074 2.96432 2.09129 2.08398 2.08338 2.08759 2.92267 2.09960 2.09909 2.91706 2.09651 2.09563 2.09134 2.09106 2.08942 1.54235 2.07094 1.92037 2.07382 1.91608 1.91195 1.55201 2.05370 1.93838 2.05229 1.94984 1.89801 1.55030 1.93780 2.05668 1.95026 2.05102 1.89797 1.54743 2.04856 1.95186 2.04770 1.95192 1.89737 1.97685 1.90403 1.90989 1.90668 1.90753 1.85489 1.97185 1.90452 1.90379 1.91334 1.91246 1.85415 1.93695 1.93589 1.94765 1.87688 1.88171 1.88197 -0.29915 -2.40879 1.67157 -2.43332 1.74022 -0.46260 1.62924 -0.48040 -2.68322 0.29919 -1.67122 2.40717 2.43085 0.46045 -1.74435 -1.63335 2.67944 0.47464 3.05162 0.92400 -1.09861 1.21396 -0.91366 -2.93627 -1.00698 -3.13459 1.12598 0.30021 2.40033 -1.67279 2.41107 -1.77199 0.43807 -1.65974 0.44038 2.65044 -0.29966 -2.40053 1.67329 1.65900 -0.44188 -2.65124 -2.41260 1.76971 -0.43965 -3.11550 1.03458 -0.98404 -0.98937 -3.12247 1.14209 1.03341 -1.09969 -3.11831 -1.03764 1.04760 -3.13681 1.09052 -3.10743 -1.00865 3.11896 -1.07899 1.01979 0.00016 -0.00001 0.00019 -0.00025 0.00014 0.00011 -0.00013 0.00019 -0.00017 0.00013 0.00007 -0.00008 0.00016 -0.00019 0.00009 0.00012 -0.00005 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00009 0.00002 0.00006 -0.00004 -0.00001 0.00006 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00002 0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00007 0.00004 -0.00009 0.00002 0.00004 -0.00003 0.00003 -0.00001 -0.00005 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00004 -0.00006 -0.00003 -0.00002 0.00004 0.00007 0.00007 -0.00002 0.00001 0.00001 0.00005 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00006 0.00000 0.00001 0.00000 -0.00002 -0.00006 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00021 0.00011 0.00073 -0.00043 0.00005 0.00015 -0.00041 0.00012 -0.00044 0.00017 0.00017 -0.00035 0.00023 -0.00030 -0.00001 0.00028 -0.00014 -0.00013 -0.00014 -0.00013 -0.00003 -0.00047 0.00009 -0.00033 -0.00046 0.00043 0.00055 0.00015 -0.00001 0.00056 -0.00044 0.00001 -0.00017 0.00015 0.00068 -0.00023 -0.00008 -0.00026 -0.00016 -0.00043 -0.00001 0.00028 0.00005 0.00020 -0.00009 0.00028 0.00038 0.00020 0.00003 -0.00077 -0.00015 0.00048 0.00003 -0.00017 -0.00014 -0.00019 -0.00004 0.00001 0.00000 0.00039 0.00000 -0.00020 -0.00023 -0.00090 -0.00047 -0.00074 -0.00010 0.00033 0.00006 -0.00065 -0.00023 -0.00050 0.00089 0.00082 0.00061 0.00057 0.00050 0.00029 0.00137 0.00130 0.00109 -0.00154 -0.00205 -0.00219 -0.00065 -0.00116 -0.00130 -0.00140 -0.00191 -0.00205 0.00090 0.00070 0.00082 0.00084 0.00064 0.00077 0.00022 0.00002 0.00015 -0.00091 -0.00065 -0.00075 -0.00012 0.00014 0.00004 -0.00065 -0.00040 -0.00049 -0.00019 -0.00035 -0.00022 0.00052 0.00035 0.00048 -0.00008 -0.00024 -0.00011 -0.00011 -0.00010 -0.00012 0.00015 0.00016 0.00014 -0.00008 -0.00008 -0.00010 0.00046 -0.00017 -0.00009 -0.00040 0.00044 0.00023 -0.00004 0.00048 -0.00012 0.00028 0.00007 0.00005 0.00031 -0.00030 0.00029 0.00006 -0.00002 0.00014 0.00011 0.00012 0.00009 0.00032 -0.00007 0.00010 -0.00072 -0.00001 0.00036 -0.00036 -0.00034 0.00038 -0.00011 0.00065 -0.00016 -0.00016 -0.00019 0.00003 0.00054 -0.00003 -0.00015 0.00011 -0.00022 0.00029 -0.00020 0.00020 -0.00011 -0.00043 -0.00068 0.00050 0.00036 -0.00022 0.00053 -0.00037 -0.00027 0.00066 -0.00009 -0.00009 0.00020 0.00021 0.00024 -0.00044 0.00015 -0.00006 -0.00010 -0.00016 0.00028 0.00045 0.00051 0.00095 0.00112 -0.00004 0.00040 0.00057 0.00015 -0.00034 0.00003 0.00005 -0.00044 -0.00008 -0.00008 -0.00056 -0.00020 -0.00162 -0.00130 -0.00183 -0.00149 -0.00116 -0.00170 -0.00119 -0.00087 -0.00141 0.00009 -0.00013 -0.00022 -0.00055 -0.00078 -0.00086 -0.00027 -0.00049 -0.00058 -0.00015 0.00009 0.00024 -0.00035 -0.00011 0.00004 -0.00009 0.00016 0.00030 -0.00011 0.00045 0.00000 -0.00101 -0.00045 -0.00090 -0.00029 0.00027 -0.00019 0.00041 0.00090 0.00064 -0.00025 0.00024 -0.00002 -0.00012 0.00037 0.00011 0.00067 -0.00006 0.00064 -0.00084 0.00049 0.00038 -0.00045 0.00060 -0.00056 0.00045 0.00023 -0.00030 0.00054 -0.00060 0.00029 0.00034 -0.00016 0.00001 -0.00004 -0.00001 0.00006 -0.00014 0.00002 -0.00023 -0.00117 0.00042 0.00091 -0.00020 -0.00036 0.00095 -0.00055 0.00066 -0.00033 0.00001 0.00049 -0.00020 0.00045 -0.00030 -0.00031 -0.00030 -0.00024 0.00057 -0.00015 0.00040 -0.00020 -0.00015 -0.00029 0.00070 0.00039 -0.00099 0.00038 0.00012 -0.00024 0.00049 -0.00024 -0.00028 0.00016 0.00022 0.00024 -0.00005 0.00015 -0.00026 -0.00033 -0.00106 -0.00019 -0.00029 0.00042 0.00128 0.00118 -0.00069 0.00017 0.00007 0.00104 0.00048 0.00064 0.00061 0.00005 0.00021 0.00130 0.00074 0.00090 -0.00316 -0.00335 -0.00403 -0.00214 -0.00233 -0.00301 -0.00259 -0.00278 -0.00346 0.00099 0.00057 0.00061 0.00029 -0.00013 -0.00009 -0.00005 -0.00047 -0.00043 -0.00106 -0.00056 -0.00051 -0.00047 0.00003 0.00008 -0.00074 -0.00024 -0.00019 -0.00030 0.00010 -0.00022 -0.00050 -0.00010 -0.00042 -0.00037 0.00002 -0.00030 0.00031 0.00080 0.00052 -0.00010 0.00040 0.00011 -0.00020 0.00029 0.00001 2.97013 2.97478 2.90097 2.09576 2.96501 2.08477 2.09029 2.96492 2.09073 2.08443 2.08362 2.08729 2.92321 2.09900 2.09938 2.91740 2.09635 2.09564 2.09130 2.09105 2.08948 1.54221 2.07096 1.92015 2.07264 1.91650 1.91286 1.55181 2.05334 1.93933 2.05175 1.95049 1.89767 1.55030 1.93829 2.05647 1.95071 2.05072 1.89766 1.54712 2.04831 1.95243 2.04755 1.95231 1.89717 1.97669 1.90374 1.91059 1.90707 1.90655 1.85526 1.97196 1.90427 1.90428 1.91310 1.91218 1.85430 1.93717 1.93613 1.94760 1.87703 1.88146 1.88164 -0.30021 -2.40898 1.67128 -2.43291 1.74150 -0.46142 1.62855 -0.48022 -2.68314 0.30023 -1.67073 2.40781 2.43146 0.46050 -1.74414 -1.63205 2.68018 0.47553 3.04846 0.92065 -1.10264 1.21182 -0.91599 -2.93928 -1.00957 -3.13737 1.12252 0.30120 2.40090 -1.67219 2.41136 -1.77212 0.43798 -1.65979 0.43991 2.65001 -0.30072 -2.40110 1.67278 1.65853 -0.44185 -2.65115 -2.41334 1.76947 -0.43984 -3.11580 1.03468 -0.98427 -0.98986 -3.12257 1.14167 1.03304 -1.09966 -3.11861 -1.03733 1.04841 -3.13629 1.09042 -3.10703 -1.00854 3.11876 -1.07869 1.01980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000060 0.004971 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.362574e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 2 3 5 8 4 9 10 4 11 12 13 14 6 15 16 7 17 18 19 20 21 1.5714 1.5742 1.5348 1.1095 1.5688 1.103 1.1064 1.5687 1.1067 1.1028 1.1025 1.1047 1.5466 1.1111 1.1108 1.5436 1.1094 1.109 1.1067 1.1065 1.1057 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 2 2 2 3 3 5 1 1 1 4 4 9 1 1 1 4 4 11 2 2 2 3 3 13 1 1 1 6 6 15 5 5 5 7 7 17 6 6 6 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 5 8 5 8 8 4 9 10 9 10 10 4 11 12 11 12 12 3 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 88.3704 118.6563 110.0293 118.8211 109.7833 109.5466 88.9237 117.6681 111.0613 117.5878 111.7174 108.7477 88.8254 111.0279 117.8389 111.7418 117.5145 108.7458 88.6611 117.3736 111.8335 117.3246 111.8365 108.7113 113.2649 109.0931 109.4285 109.245 109.2935 106.2771 112.9786 109.1208 109.0792 109.626 109.5759 106.2347 110.9788 110.9182 111.592 107.5374 107.8141 107.8289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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|-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 D55 D56 D57 D58 D59 D60 D61 D62 3 3 3 5 5 5 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 15 15 15 16 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 9 10 4 9 10 4 9 10 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 3 13 14 3 13 14 3 13 14 2 13 14 2 13 14 2 13 14 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 -17.1403 -138.0136 95.774 -139.4192 99.7075 -26.505 93.3487 -27.5246 -153.737 17.1421 -95.7536 137.9205 139.2775 26.3819 -99.944 -93.5839 153.5205 27.1946 174.8448 52.9413 -62.9458 69.5545 -52.349 -168.2361 -57.6955 -179.599 64.5139 17.2006 137.5287 -95.8439 138.1442 -101.5278 25.0996 -95.0964 25.2317 151.859 -17.1691 -137.5405 95.8726 95.0535 -25.3178 -151.9048 -138.2317 101.397 -25.19 -178.5051 59.2771 -56.3814 -56.6866 -178.9043 65.4371 59.2103 -63.0075 -178.666 -59.4522 60.0233 -179.7257 62.482 -178.0424 -57.7915 178.703 -61.8215 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 AuxInfo=1/0/N:7,6,4,5,2,3,1/E:(5,6)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.542838 0.000000 1.543030 2.127354 0.000000 2.127327 1.542823 1.543058 0.000000 1.514216 2.576757 2.575438 3.462050 0.000000 2.514342 3.920662 3.298632 4.510608 1.527211 0.000000 3.864981 5.095307 4.624383 5.839033 2.518956 1.520327 0.000000 1.099148 2.199386 2.217825 2.616542 2.190052 2.722692 4.168198 0.000000 2.245567 1.093175 3.084244 2.242800 3.233719 4.530733 5.686175 2.472997 0.000000 2.236914 1.096547 2.655408 2.220015 2.721330 4.211321 5.141591 3.114912 1.781620 0.000000 2.240532 2.657778 1.096405 2.219162 2.725042 3.458752 4.534885 3.134251 3.733629 2.752357 0.000000 2.244858 3.083394 1.093200 2.242342 3.231552 3.503357 4.891034 2.501431 3.908555 3.731116 1.780897 0.000000 3.085980 2.246060 2.246248 1.092620 4.244924 5.361030 6.594276 3.694926 2.912833 2.498128 2.495991 2.912968 0.000000 2.647234 2.223893 2.224054 1.096013 4.135879 5.016963 6.449405 2.690044 2.501910 3.114352 3.112897 2.500764 1.783372 0.000000 2.165051 2.836214 2.711531 3.626539 1.097071 2.164747 2.730148 3.095361 3.670294 2.588505 2.415385 3.493212 4.165935 4.505815 0.000000 2.141084 2.807943 3.474526 4.039848 1.097421 2.144933 2.751869 2.590230 3.145487 2.853549 3.687049 4.193610 4.823428 4.651951 1.758022 0.000000 2.758855 4.200943 3.741754 4.800280 2.162179 1.096465 2.149960 2.516082 4.599234 4.696614 4.168686 3.800620 5.772231 5.089497 3.070998 2.479597 0.000000 2.742822 4.205814 2.996667 4.422144 2.162164 1.096373 2.147191 2.981171 4.960217 4.545521 3.070431 2.932540 5.207590 4.908014 2.539355 3.057344 1.760145 0.000000 4.190707 5.254504 5.210940 6.236011 2.780625 2.168533 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.17431 0.81410 0.72947 0.55605 0.87476 0.84791 0.90305 0.00501 0.03302 0.11046 1.17428 0.81421 0.72692 0.63346 0.86244 0.88664 0.91872 0.11093 0.15150 0.24258 1.17429 0.81423 0.72861 0.62039 0.85510 0.89853 0.91288 0.09870 0.19443 0.21819 1.17429 0.81426 0.72822 0.60698 0.88638 0.84867 0.92839 0.13191 0.08861 0.25363 1.17427 0.81417 0.72959 0.60397 0.87808 0.90006 0.89977 0.06414 0.17131 0.19385 1.17425 0.81425 0.72600 0.58864 0.86661 0.90660 0.90320 0.04636 0.17806 0.17011 1.17422 0.81433 0.72672 0.67027 0.89012 0.91938 0.91303 0.15771 0.22173 0.21418 0.52034 0.23276 0.52243 0.25103 0.51690 0.25747 0.51668 0.26007 0.52255 0.24837 0.52224 0.25155 0.51749 0.26114 0.51927 0.27659 0.51911 0.28367 0.51992 0.28140 0.51997 0.26507 0.51557 0.27448 0.51584 0.27279 0.51645 0.26731 -0.0472 0.0016 -0.1322 0.1404 -47.8927 -46.4940 -44.3228 -0.0771 -0.0077 0.1263 -1.6562 -0.2575 1.9137 -0.0771 -0.0077 0.1263 9.8361 -0.9563 -1.3627 0.8879 0.6742 -3.2415 4.7495 0.0795 -1.3661 -0.5705 -1244.9853 -205.8168 -110.0299 -2.8575 8.9508 -0.1302 1.1622 1.8403 2.3762 -237.7710 -215.9629 -53.6325 0.3528 0.6237 -0.7648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,6,4,5,2,3,1/E:(5,6)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.571367 0.000000 1.574218 2.192410 0.000000 2.199451 1.568757 1.568651 0.000000 1.534787 2.671678 2.676418 3.559719 0.000000 2.573465 4.028429 3.314887 4.590354 1.546608 0.000000 3.950502 5.244795 4.714430 5.955886 2.576596 1.543640 0.000000 1.109470 2.212316 2.211644 2.726048 2.173918 2.803353 4.249955 0.000000 2.301192 1.103012 3.142024 2.297894 3.340926 4.692886 5.879522 2.510747 0.000000 2.223236 1.106371 2.751643 2.229242 2.776326 4.261987 5.242114 3.098436 1.795865 0.000000 2.225553 2.751620 1.106662 2.229676 2.781559 3.352560 4.527276 3.097591 3.828253 2.895033 0.000000 2.305587 3.141963 1.102795 2.296771 3.348989 3.549609 5.007329 2.510912 3.948044 3.828094 1.795903 0.000000 3.143672 2.294971 2.294302 1.102478 4.321082 5.390154 6.658862 3.802246 2.997770 2.523866 2.523743 2.995424 0.000000 2.766014 2.229444 2.229387 1.104704 4.273058 5.177471 6.636399 2.871454 2.528599 3.110333 3.110885 2.527491 1.793667 0.000000 2.169242 2.879359 2.880230 3.690504 1.111060 2.181566 2.794630 3.088884 3.707155 2.575999 2.576395 3.709208 4.198237 4.604146 0.000000 2.173382 2.957831 3.594566 4.185366 1.110792 2.181997 2.815125 2.534896 3.303240 2.994273 3.803896 4.293614 4.970318 4.815973 1.777678 0.000000 2.812131 4.325471 3.680830 4.880595 2.178741 1.109426 2.182676 2.585226 4.802211 4.780021 4.003456 3.712336 5.814936 5.252345 3.094998 2.526894 0.000000 2.788719 4.257084 2.958619 4.439575 2.177855 1.108960 2.181681 3.104479 5.073602 4.523025 2.842672 2.979796 5.149909 5.030077 2.542005 3.094383 1.774413 0.000000 4.279060 5.438811 5.323239 6.389121 2.840715 2.197913 1.106689 4.486330 5.903996 5.400365 5.245173 5.712806 7.134962 7.039770 3.146993 2.626746 2.551386 3.108213 0.000000 4.265599 5.388125 4.849398 6.058788 2.844178 2.197035 1.106542 4.806579 6.132113 5.178645 4.418900 5.261689 6.603424 6.875428 2.608460 3.185216 3.108308 2.545090 1.785274 0.000000 4.771716 6.173425 5.388889 6.747464 3.540700 2.204879 1.105671 4.937048 6.813068 6.253914 5.208027 5.486531 7.471246 7.358364 3.815324 3.828033 2.529970 2.532976 1.787725 1.787774 0.000000 7.1633836 1.1763263 1.0863085 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= 98 98 98 98 98 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 2485 NPrTT= 12124 LenC2= 2425 LenP2D= 8845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.91D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -274.477458959319 -274.547100901067 -0.069641941749 -274.709276830843 -0.162175929775 -274.709464335283 -0.000187504441 -274.710164348113 -0.000700012830 -274.710171370188 -0.000007022075 -274.710171751560 -0.000000381372 -274.710271810208 -0.000100058649 -274.710271848698 -0.000000038490 -274.710271849906 -0.000000001207 -274.710271853679 -0.000000003774 -274.710271853783 -0.000000000104 -274.710271853787 -0.000000000003 -274.710271854 13 2.736310455929e+02 -1.263836246029e+03 4.018822804333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12764185. IVT= 48580 IEndB= 48580 NGot= 402653184 MDV= 390836079 LenX= 390836079 LenY= 390826034 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85845997e-02 6.22665134e-04 -5.20047389e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014749516 -0.009689314 0.029148452 0.014118913 -0.013870404 -0.020912172 0.006649310 0.023392949 -0.022160602 0.015340453 0.002531849 0.021032594 -0.007052178 -0.001706254 -0.015975435 -0.002350924 -0.001085008 0.004964115 -0.006302633 0.003241494 -0.001895104 -0.000624106 0.001520187 -0.002913650 0.002229929 -0.008605574 -0.002018947 -0.003616166 0.001354620 0.004491414 -0.003174064 -0.003836534 0.003972506 -0.001210394 0.009143976 -0.000582541 0.008068973 0.001806974 0.003073040 -0.000054172 0.000189975 -0.004723758 0.002532202 0.001447629 0.006462841 -0.002951682 -0.009024094 -0.000688794 0.001029506 -0.000930608 -0.007687215 0.002794995 0.007716132 0.000458040 -0.002314268 -0.007084327 -0.000244820 -0.000534117 0.000472335 0.007344839 -0.007830059 0.003013995 -0.001144802 0.029148452 0.008869930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -274.720165423282 -274.720399595740 -0.000234172458 -274.720399611569 -0.000000015829 -274.720388620575 0.000010990994 -274.720388644008 -0.000000023433 -274.720388671654 -0.000000027646 -274.720388675687 -0.000000004034 -274.720388675770 -0.000000000083 -274.720388675788 -0.000000000018 -274.720388676 9 2.731368477476e+02 -1.252089722243e+03 3.963152997235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12762830. IVT= 48580 IEndB= 48580 NGot= 402653184 MDV= 390836079 LenX= 390836079 LenY= 390826034 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 -9.890680 -9.884478 -9.884440 -9.881991 -9.881959 -9.881049 -9.876537 -0.757236 -0.697414 -0.624691 -0.580489 -0.551694 -0.511359 -0.476845 -0.421659 -0.404209 -0.397048 -0.360735 -0.343659 -0.329359 -0.324906 -0.310677 -0.293372 -0.279544 -0.275909 -0.260531 -0.248456 -0.243395 0.075267 0.083413 0.093218 0.110450 0.115602 0.133139 0.139483 0.144220 0.155196 0.161093 0.177165 0.181648 0.182650 0.196565 0.207860 0.217842 0.223128 0.239608 0.244757 0.254756 0.268311 0.273423 0.279749 0.287691 0.298090 0.312411 0.325594 0.331996 0.357814 0.365417 0.383854 0.399383 0.421679 0.426256 0.437208 0.478987 0.492575 0.502562 0.521414 0.551024 0.580081 0.621412 0.776092 0.870472 0.917447 0.937721 0.957920 0.994273 1.003515 1.042066 1.061816 1.066543 1.085762 1.115742 1.118933 1.130807 1.155547 1.168893 1.221650 1.240520 1.283508 1.405444 1.517777 22.483800 22.563163 22.597327 22.606364 22.654407 22.687771 22.709284 15.958974 15.958802 15.958949 15.958219 15.958031 15.957905 15.957760 1.320348 1.341604 1.393144 1.363644 1.418672 1.286226 1.167447 0.960169 1.024825 0.878074 1.001180 1.032608 0.996399 1.191427 1.106823 1.165433 1.196567 1.094832 1.138108 1.338685 1.443570 1.080736 1.081815 1.046071 0.996539 1.035123 1.028467 1.060550 1.060897 0.998590 1.123336 1.130500 1.207159 0.875988 1.264678 1.150882 1.283413 1.285780 1.477632 1.310566 1.369629 1.098500 1.270941 1.317373 1.227117 1.417008 1.232466 1.338370 1.550685 1.488347 1.284010 1.381038 1.956024 2.201126 1.719121 1.811584 2.437239 2.175824 2.203927 2.812241 2.059156 1.779493 1.602449 2.241946 3.077136 3.094300 2.988042 3.029566 3.059810 3.086653 2.743533 2.727920 2.669944 2.581940 2.557697 2.574406 2.549587 2.600997 2.661597 2.576687 2.608758 2.769031 2.744564 2.872435 57.422476 57.413285 57.404024 57.401503 57.389144 57.378726 57.362601 2.731368477476D+02 PT276S 2017-07-12T15:44:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H H H H H -0.048152 -0.521679 -0.515354 -0.461354 -0.429203 -0.374092 -0.701702 0.246902 0.226541 0.225625 0.223242 0.229081 0.226213 0.221379 0.204142 0.197217 0.198672 0.214955 0.209954 0.211367 0.216247 0.00000 -9.88105 -9.87654 -0.75724 -0.69741 -0.62469 -0.58049 -0.55169 -0.51136 -0.47684 -0.42166 -0.40421 -0.39705 -0.36074 -0.34366 -0.32936 -0.32491 -0.31068 -0.29337 -0.27954 -0.27591 -0.26053 -0.24846 -0.24340 0.07527 0.08341 0.09322 0.11045 0.11560 0.13314 0.13948 0.14422 0.15520 0.16109 0.17716 0.18165 0.18265 0.19657 0.20786 0.21784 0.22313 0.23961 0.24476 0.25476 0.26831 0.27342 0.27975 0.28769 0.29809 0.31241 0.32559 0.33200 0.35781 0.36542 0.38385 0.39938 0.42168 0.42626 0.43721 0.47899 0.49258 0.50256 0.52141 0.55102 0.58008 0.62141 0.77609 0.87047 0.91745 0.93772 0.95792 0.99427 1.00352 1.04207 1.06182 1.06654 1.08576 1.11574 1.11893 1.13081 1.15555 1.16889 1.22165 1.24052 1.28351 1.40544 1.51778 22.48380 22.56316 22.59733 22.60636 22.65441 22.68777 22.70928 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 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 -9.89068 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0.01342 0.00824 0.07916 0.11719 -0.00676 0.06609 -0.02653 -0.04754 0.03236 0.08525 0.16755 0.21281 -0.31143 -0.33890 0.02599 0.41688 -0.22889 -0.51209 0.78303 -0.35150 1.02637 0.84256 -0.02794 0.12058 -0.69421 0.03529 0.07397 -0.49730 0.00954 1.14327 -0.40267 -0.03224 0.35369 0.05796 0.05460 0.01319 -0.89082 -0.30365 -0.66956 0.49932 0.11273 0.54899 -0.54956 0.00236 0.14252 0.17170 0.85422 0.63016 0.27436 -0.50563 0.12330 -0.58612 -0.64236 0.77725 -0.87410 0.58758 0.01035 -0.14031 0.45057 -0.10316 -0.11219 0.24975 1.66280 1.14066 0.97849 0.20004 -1.02097 0.73944 -0.61633 0.33687 -0.16329 0.22148 -0.10630 -0.08942 0.02851 -0.04384 0.03228 -0.10179 -0.02582 -0.02375 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.17439 0.81412 0.72809 0.56252 0.85934 0.83225 0.90017 0.01390 0.03617 0.10470 1.17434 0.81424 0.72641 0.64172 0.84773 0.87867 0.91186 0.12331 0.15885 0.22737 1.17435 0.81426 0.72752 0.63279 0.84153 0.88546 0.91033 0.10761 0.17887 0.22931 1.17434 0.81429 0.72739 0.61778 0.87774 0.83513 0.92408 0.12507 0.09617 0.24159 1.17432 0.81420 0.72754 0.62616 0.86596 0.88936 0.89735 0.06517 0.16803 0.19610 1.17431 0.81429 0.72475 0.60517 0.85450 0.89475 0.90062 0.04486 0.16684 0.17220 1.17426 0.81437 0.72492 0.68553 0.87873 0.91260 0.90737 0.15629 0.22283 0.21836 0.51721 0.26493 0.51749 0.25838 0.51343 0.27639 0.51319 0.27764 0.51766 0.25573 0.51700 0.26357 0.51440 0.27596 0.51313 0.29533 0.51283 0.29363 0.51430 0.29270 0.51483 0.27568 0.51082 0.28063 0.51098 0.27913 0.51140 0.27413 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H H H H H -0.025670 -0.504495 -0.502030 -0.433577 -0.424190 -0.352288 -0.695262 0.217862 0.224131 0.210179 0.209171 0.226613 0.219425 0.209639 0.191543 0.193543 0.192998 0.209491 0.208552 0.209894 0.214469 0.00000 -3.04291148e-02 -3.32255877e-03 -4.22888169e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0773 -0.0084 -0.1075 0.1327 -47.2665 -46.4147 -44.8476 -0.0518 -0.0530 0.1901 -1.0903 -0.2384 1.3287 -0.0518 -0.0530 0.1901 8.7185 -0.6780 -0.9620 1.0593 0.7517 -2.7786 4.4014 0.1601 -1.8203 -0.2560 -1285.6209 -217.8963 -108.7574 -2.1496 11.4982 0.2983 3.2019 5.8074 2.9841 -247.5129 -224.9075 -55.2637 2.2987 1.3042 0.1295 0 -274.7203887 9.251E-9 1.578E-4 -0.8105794,-0.1772579,0.9878373,-0.0385059,-0.0393928,0.1413236 C01 [X(C7H14)] -0.0304291 -0.0033226 -0.0422888 @ 0.000029873 0.000119247 -0.000651607 -0.000104030 -0.000075502 0.000458351 -0.000271779 -0.000106209 0.000425542 0.000227945 0.000043123 -0.000314979 0.000060347 -0.000037999 0.000443730 0.000026061 0.000101266 -0.000145148 -0.000022009 -0.000062576 0.000047555 0.000075514 -0.000024671 0.000250288 0.000049339 -0.000070558 -0.000077409 0.000058296 -0.000036724 -0.000149124 0.000042559 0.000016252 -0.000169700 0.000001326 0.000111426 -0.000070763 0.000048751 0.000005334 0.000052369 -0.000002713 0.000007717 0.000098963 0.000040951 0.000004793 -0.000189491 -0.000125701 -0.000043848 -0.000065303 0.000000032 -0.000024359 0.000051413 -0.000043662 0.000014440 0.000010444 -0.000024827 0.000025146 -0.000007879 -0.000032359 0.000024736 -0.000005709 -0.000033915 0.000008966 0.000008458 84.0749 AuxInfo=1/0/N:7,6,4,5,2,3,1/E:(5,6)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000138358 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,6,4,5,2,3,1/E:(5,6)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12556.inp" -scrdir="/scratch/" chk=000138358-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 000138358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 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 (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| 0.000718 0.000166 0.008055 0.002915 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.167981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 307.9171530348 98 224 98 28 28 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,6,4,5,2,3,1/E:(5,6)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.571368 0.000000 1.574218 2.192410 0.000000 2.199452 1.568757 1.568651 0.000000 1.534787 2.671679 2.676419 3.559720 0.000000 2.573465 4.028430 3.314887 4.590354 1.546608 0.000000 3.950502 5.244796 4.714431 5.955887 2.576596 1.543640 0.000000 1.109470 2.212317 2.211645 2.726049 2.173919 2.803353 4.249955 0.000000 2.301192 1.103012 3.142024 2.297895 3.340926 4.692886 5.879523 2.510748 0.000000 2.223236 1.106370 2.751643 2.229242 2.776326 4.261987 5.242114 3.098437 1.795864 0.000000 2.225553 2.751620 1.106662 2.229676 2.781559 3.352560 4.527276 3.097591 3.828252 2.895032 0.000000 2.305588 3.141964 1.102794 2.296771 3.348990 3.549610 5.007330 2.510911 3.948044 3.828094 1.795903 0.000000 3.143672 2.294971 2.294302 1.102478 4.321082 5.390154 6.658863 3.802246 2.997770 2.523866 2.523743 2.995424 0.000000 2.766014 2.229444 2.229388 1.104704 4.273059 5.177471 6.636400 2.871454 2.528600 3.110332 3.110885 2.527491 1.793667 0.000000 2.169242 2.879359 2.880231 3.690504 1.111060 2.181566 2.794631 3.088884 3.707155 2.575999 2.576395 3.709209 4.198236 4.604146 0.000000 2.173381 2.957832 3.594567 4.185367 1.110793 2.181997 2.815125 2.534896 3.303240 2.994273 3.803896 4.293614 4.970319 4.815973 1.777679 0.000000 2.812130 4.325472 3.680830 4.880595 2.178741 1.109426 2.182676 2.585226 4.802211 4.780021 4.003455 3.712335 5.814936 5.252345 3.094998 2.526894 0.000000 2.788718 4.257084 2.958619 4.439575 2.177855 1.108960 2.181682 3.104478 5.073601 4.523025 2.842671 2.979796 5.149909 5.030077 2.542005 3.094383 1.774412 0.000000 4.279060 5.438812 5.323239 6.389121 2.840715 2.197913 1.106688 4.486330 5.903996 5.400365 5.245172 5.712806 7.134962 7.039770 3.146993 2.626746 2.551386 3.108213 0.000000 4.265599 5.388125 4.849398 6.058788 2.844178 2.197034 1.106542 4.806579 6.132114 5.178645 4.418900 5.261689 6.603424 6.875428 2.608461 3.185216 3.108308 2.545090 1.785275 0.000000 4.771715 6.173426 5.388889 6.747464 3.540700 2.204878 1.105671 4.937048 6.813068 6.253914 5.208027 5.486531 7.471246 7.358364 3.815325 3.828033 2.529969 2.532976 1.787725 1.787774 0.000000 C7H14 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 84.0749 AuxInfo=1/0/N:7,6,4,5,2,3,1/E:(5,6)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 7.1633814 1.1763261 1.0863082 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= 2485 NPrTT= 12124 LenC2= 2425 LenP2D= 8845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.91D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -274.508928844697 -274.572900869753 -0.063972025057 -274.719632558171 -0.146731688418 -274.719750821445 -0.000118263274 -274.720355658436 -0.000604836991 -274.720362196820 -0.000006538384 -274.720362705875 -0.000000509055 -274.720391694402 -0.000028988527 -274.720391729083 -0.000000034681 -274.720391729096 -0.000000000013 -274.720391732059 -0.000000002962 -274.720391732118 -0.000000000059 -274.720391732121 -0.000000000004 -274.720391732 13 2.731368359646e+02 -1.252089654857e+03 3.963152741258e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12762998. IVT= 48748 IEndB= 48748 NGot= 939524096 MDV= 927706823 LenX= 927706823 LenY= 927696778 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12763183. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.97D-15 1.52D-09 XBig12= 6.25D+01 2.01D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.97D-15 1.52D-09 XBig12= 1.55D+00 2.26D-01. 63 vectors produced by pass 2 Test12= 2.97D-15 1.52D-09 XBig12= 4.40D-03 9.13D-03. 62 vectors produced by pass 3 Test12= 2.97D-15 1.52D-09 XBig12= 5.28D-07 9.29D-05. 16 vectors produced by pass 4 Test12= 2.97D-15 1.52D-09 XBig12= 1.76D-11 3.92D-07. 3 vectors produced by pass 5 Test12= 2.97D-15 1.52D-09 XBig12= 6.41D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 270 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.719 -0.097 69.873 -0.353 -0.015 63.663 113.707 0.080 111.215 -0.996 -0.691 107.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT409.100S 2017-07-12T15:46:04.000+02:00 -9.89068 -9.88448 -9.88444 -9.88199 -9.88196 -9.88105 -9.87654 -0.75724 -0.69741 -0.62469 -0.58049 -0.55169 -0.51136 -0.47684 -0.42166 -0.40421 -0.39705 -0.36074 -0.34366 -0.32936 -0.32491 -0.31068 -0.29337 -0.27954 -0.27591 -0.26053 -0.24846 -0.24339 0.07527 0.08341 0.09322 0.11045 0.11560 0.13314 0.13948 0.14422 0.15519 0.16109 0.17717 0.18165 0.18265 0.19657 0.20786 0.21784 0.22313 0.23961 0.24476 0.25476 0.26831 0.27342 0.27975 0.28769 0.29809 0.31241 0.32559 0.33199 0.35781 0.36542 0.38386 0.39938 0.42168 0.42625 0.43721 0.47899 0.49257 0.50256 0.52141 0.55102 0.58008 0.62141 0.77609 0.87047 0.91745 0.93772 0.95793 0.99427 1.00352 1.04206 1.06182 1.06654 1.08576 1.11575 1.11893 1.13080 1.15555 1.16889 1.22165 1.24052 1.28351 1.40545 1.51777 22.48380 22.56316 22.59733 22.60636 22.65441 22.68777 22.70928 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 C C C C C C C H H H H H H H H H H H H H H -0.025749 -0.504410 -0.501970 -0.433647 -0.424222 -0.352235 -0.695260 0.217857 0.224114 0.210164 0.209171 0.226608 0.219434 0.209658 0.191557 0.193552 0.192991 0.209482 0.208548 0.209892 0.214468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.192107 -0.070132 -0.066192 -0.004556 -0.039113 0.050237 -0.062352 0.00000 2.99498026e-02 1.08184405e-03 -4.27674340e-02 8.77191444e+01 -9.66970840e-02 6.98732295e+01 -3.53173175e-01 -1.48075738e-02 6.36627263e+01 -18.5159 -3.7876 -0.0003 0.0008 0.0008 18.3146 70.6738 93.1241 116.2255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.5227 93.0628 116.1807 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