Gaussian 09 GINC-KIMIK2132 CBGUSER 000078539 EM64L-G09RevD.01 13-Jun-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:8,9,10,6,7,5,4,3,1,2/E:(1,2)(4,5)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s1;s2;s6;s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19670.inp" -scrdir="/scratch/" chk=000078539.chk nprocshared=8 mem=31GB #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 000078539 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 6 4 7 5 10 5 11 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 1.4321 1.4212 1.4339 1.4218 1.4224 1.4208 1.528 1.0969 1.0954 1.0975 1.5139 1.0947 1.0932 1.5139 1.0949 1.0955 1.0936 1.0951 1.0951 1.0936 1.0951 1.0951 1.0944 1.0944 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 2 2 5 3 3 3 4 4 12 1 1 1 8 8 14 2 2 2 9 9 16 6 6 6 18 18 19 7 7 7 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 6 7 10 2 5 11 5 11 11 4 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.8549 112.4473 111.4898 113.6945 111.7487 106.1088 108.3648 108.4891 108.2479 109.1435 110.3867 109.6289 111.9103 109.0401 106.681 109.0078 110.4159 110.8269 109.736 107.788 109.0213 109.0092 110.6114 109.5745 109.1653 109.6597 108.8069 110.9872 110.6422 110.5671 108.827 108.8017 106.9003 110.9656 110.6274 110.5932 108.8224 108.8203 106.8975 110.5428 110.5127 108.3526 110.1731 108.6012 108.5939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 4 4 4 10 10 10 5 5 5 1 1 1 2 2 2 11 11 11 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 6 6 6 4 4 4 7 7 7 5 5 5 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 5 11 8 14 15 1 5 11 9 16 17 4 12 13 24 25 26 3 12 13 3 12 13 3 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 60.999 -62.0608 -179.8433 -179.9968 -59.3783 61.5302 58.3713 -176.7353 -59.4194 179.9994 -59.9644 59.9885 -178.8059 57.7997 -59.4366 61.0421 -61.1941 179.9373 -57.2526 65.232 -176.9863 176.7102 -60.8052 56.9764 59.2397 -178.2757 -60.494 -179.8008 -58.8792 59.3599 59.1642 -179.9141 -61.6751 -59.4395 61.4822 179.7212 -179.6931 -58.8016 59.4411 59.3819 -179.7266 -61.4839 -59.7348 61.1566 179.3994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4078 LenP2D= 13838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.94D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00333 0.00573 0.00711 0.01114 0.01147 0.01275 0.01399 0.01417 0.05241 0.05430 0.05479 0.05635 0.05663 0.05726 0.05752 0.05762 0.05789 0.05808 0.06047 0.06717 0.09570 0.10036 0.10584 0.11098 0.11205 0.11308 0.13527 0.13616 0.13816 0.15746 0.15928 0.15988 0.16000 0.16003 0.16013 0.16041 0.16232 0.16252 0.19287 0.21130 0.21906 0.22049 0.22689 0.24893 0.25184 0.28134 0.30760 0.31010 0.31241 0.33943 0.34091 0.34116 0.34201 0.34229 0.34234 0.34239 0.34274 0.34299 0.34311 0.34331 0.34390 0.34408 0.34438 0.34572 0.35650 0.39364 0.40647 0.42040 0.42379 0.42661 0.43450 RFO step: Lambda=-3.00497900D-08. 1 2 3 0.00130436 0.00000134 0.00000000 0.00000096 0.00000006 0.00000006 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 2.73965 2.79741 2.76735 2.79557 2.76066 2.76111 2.90017 2.09478 2.10047 2.09889 2.88805 2.09565 2.09468 2.88663 2.09319 2.10125 2.08951 2.08568 2.08631 2.08913 2.08604 2.08601 2.10019 2.10075 2.08094 2.01902 1.97465 1.94986 1.96040 2.02247 1.79684 1.81029 1.93736 1.94037 1.88836 1.93972 1.93819 1.92318 1.88843 1.88550 1.86338 1.91290 1.90149 1.94315 1.93549 1.90661 1.87404 1.90703 1.90293 1.94869 1.94116 1.88944 1.92700 1.92571 1.93296 1.89396 1.89467 1.88849 1.92540 1.93226 1.92937 1.89353 1.89333 1.88885 1.94723 1.94767 1.85476 1.89533 1.90885 1.90935 1.22896 -0.84728 -2.96906 -2.94569 -0.83901 1.24629 1.16990 -2.91643 -0.83121 -3.07905 -0.96270 1.09919 -3.09602 1.07352 -1.02596 1.06687 -1.05688 -3.13702 -0.94909 1.17478 -3.05050 -3.10587 -0.98200 1.07590 1.09416 -3.06516 -1.00726 -3.10872 -1.01519 1.07535 1.08723 -3.10243 -1.01188 -1.03957 1.05396 -3.13868 -3.12560 -1.02941 1.06351 1.06762 -3.11938 -1.02645 -1.04502 1.05117 -3.13909 0.00005 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00015 -0.00005 0.00004 -0.00001 -0.00004 -0.00003 -0.00011 -0.00005 -0.00003 -0.00004 -0.00004 0.00002 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00017 -0.00008 0.00002 -0.00016 0.00019 -0.00017 0.00010 0.00015 -0.00011 -0.00011 -0.00004 0.00007 0.00007 -0.00007 0.00008 -0.00013 0.00008 0.00010 0.00002 0.00002 -0.00008 -0.00003 -0.00007 -0.00005 0.00009 -0.00001 0.00006 0.00004 -0.00013 -0.00007 0.00005 0.00002 0.00010 -0.00002 -0.00009 0.00005 -0.00003 0.00001 0.00009 -0.00006 -0.00001 -0.00004 -0.00006 0.00010 0.00007 0.00097 0.00082 0.00097 -0.00064 -0.00066 -0.00065 0.00024 0.00044 0.00045 0.00156 0.00161 0.00161 0.00009 0.00010 -0.00003 -0.00013 -0.00001 -0.00006 -0.00085 -0.00092 -0.00083 -0.00084 -0.00092 -0.00082 -0.00102 -0.00109 -0.00100 -0.00004 -0.00004 -0.00005 -0.00007 -0.00007 -0.00007 0.00001 0.00001 0.00001 0.00072 0.00061 0.00069 0.00077 0.00066 0.00074 0.00064 0.00053 0.00061 0.00006 -0.00007 -0.00007 0.00008 0.00005 0.00006 0.00000 0.00004 0.00000 0.00001 0.00009 0.00000 -0.00004 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00009 -0.00004 0.00010 0.00005 -0.00001 0.00000 0.00004 -0.00001 -0.00008 0.00013 -0.00001 -0.00006 0.00003 -0.00004 -0.00003 0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00001 -0.00004 -0.00004 0.00005 0.00002 0.00007 0.00000 -0.00002 -0.00001 -0.00006 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00005 0.00002 -0.00006 -0.00005 0.00013 0.00017 0.00013 -0.00071 -0.00068 -0.00069 -0.00018 -0.00026 -0.00024 0.00061 0.00058 0.00063 -0.00011 -0.00029 -0.00015 -0.00008 -0.00013 -0.00009 -0.00031 -0.00022 -0.00023 -0.00021 -0.00012 -0.00013 -0.00022 -0.00013 -0.00014 -0.00016 -0.00012 -0.00015 -0.00015 -0.00011 -0.00014 -0.00018 -0.00015 -0.00018 0.00030 0.00029 0.00024 0.00030 0.00030 0.00025 0.00029 0.00029 0.00024 0.00021 -0.00013 -0.00003 0.00007 0.00001 0.00002 -0.00010 -0.00001 -0.00003 -0.00003 0.00005 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00016 -0.00009 0.00007 -0.00025 0.00014 -0.00007 0.00015 0.00013 -0.00011 -0.00007 -0.00005 -0.00001 0.00020 -0.00008 0.00002 -0.00009 0.00004 0.00007 0.00004 0.00001 -0.00006 0.00002 -0.00008 -0.00005 0.00005 -0.00004 0.00011 0.00006 -0.00006 -0.00007 0.00003 0.00000 0.00004 0.00002 -0.00012 0.00007 -0.00004 0.00002 0.00005 -0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00002 0.00110 0.00099 0.00110 -0.00135 -0.00134 -0.00135 0.00005 0.00019 0.00021 0.00217 0.00219 0.00224 -0.00002 -0.00019 -0.00018 -0.00020 -0.00014 -0.00015 -0.00116 -0.00115 -0.00106 -0.00105 -0.00104 -0.00095 -0.00124 -0.00123 -0.00114 -0.00020 -0.00017 -0.00020 -0.00022 -0.00018 -0.00021 -0.00017 -0.00013 -0.00017 0.00101 0.00090 0.00093 0.00107 0.00096 0.00099 0.00093 0.00082 0.00085 2.73987 2.79729 2.76732 2.79564 2.76067 2.76114 2.90007 2.09477 2.10044 2.09885 2.88810 2.09567 2.09468 2.88662 2.09317 2.10124 2.08950 2.08567 2.08629 2.08914 2.08603 2.08599 2.10018 2.10075 2.08092 2.01918 1.97456 1.94993 1.96016 2.02261 1.79677 1.81044 1.93749 1.94026 1.88829 1.93967 1.93818 1.92337 1.88835 1.88552 1.86328 1.91294 1.90156 1.94319 1.93549 1.90655 1.87406 1.90695 1.90287 1.94874 1.94112 1.88955 1.92706 1.92565 1.93289 1.89399 1.89468 1.88853 1.92542 1.93214 1.92944 1.89349 1.89335 1.88890 1.94722 1.94766 1.85477 1.89529 1.90890 1.90937 1.23006 -0.84629 -2.96796 -2.94704 -0.84035 1.24494 1.16996 -2.91625 -0.83100 -3.07688 -0.96051 1.10143 -3.09604 1.07333 -1.02614 1.06667 -1.05701 -3.13717 -0.95025 1.17364 -3.05156 -3.10692 -0.98303 1.07495 1.09292 -3.06638 -1.00840 -3.10892 -1.01536 1.07515 1.08702 -3.10261 -1.01210 -1.03974 1.05382 -3.13885 -3.12458 -1.02851 1.06445 1.06869 -3.11842 -1.02546 -1.04409 1.05199 -3.13824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.005499 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.663695e-08 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 6 4 7 5 10 5 11 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 1.4498 1.4803 1.4644 1.4794 1.4609 1.4611 1.5347 1.1085 1.1115 1.1107 1.5283 1.109 1.1085 1.5275 1.1077 1.1119 1.1057 1.1037 1.104 1.1055 1.1039 1.1039 1.1114 1.1117 1.1012 -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 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 4 4 5 1 1 1 2 2 5 3 3 3 4 4 12 1 1 1 8 8 14 2 2 2 9 9 16 6 6 6 18 18 19 7 7 7 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 6 7 10 2 5 11 5 11 11 4 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.6815 113.1391 111.7189 112.3229 115.879 102.9516 103.7218 111.0024 111.175 108.1952 111.1376 111.0502 110.1898 108.1993 108.0314 106.7637 109.6013 108.9472 111.3343 110.8952 109.2409 107.3747 109.2646 109.0297 111.6518 111.2203 108.2569 110.4089 110.335 110.7505 108.5157 108.5567 108.2026 110.3174 110.7103 110.545 108.4914 108.4798 108.2231 111.5679 111.5935 106.2697 108.5943 109.3693 109.3978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 4 4 4 10 10 10 5 5 5 1 1 1 2 2 2 11 11 11 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 6 6 6 4 4 4 7 7 7 5 5 5 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 5 11 8 14 15 1 5 11 9 16 17 4 12 13 24 25 26 3 12 13 3 12 13 3 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 70.4142 -48.5455 -170.1146 -168.7754 -48.0718 71.4071 67.0305 -167.0992 -47.6249 -176.4167 -55.1586 62.9791 -177.3888 61.5079 -58.7834 61.1273 -60.5546 -179.738 -54.3788 67.3101 -174.7809 -177.9532 -56.2642 61.6447 62.6905 -175.6205 -57.7115 -178.1163 -58.1662 61.6132 62.2938 -177.756 -57.9766 -59.5629 60.3872 -179.8334 -179.0836 -58.9808 60.9348 61.1701 -178.7271 -58.8114 -59.8751 60.2277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1.13230 0.85944 0.94149 0.89244 1.34450 0.98255 1.12398 0.47462 0.15707 0.31476 1.13229 0.85943 0.93783 0.90548 0.95804 1.29081 1.20198 0.12813 0.45044 0.39839 1.13229 0.85948 0.94042 0.89171 0.94500 1.30961 1.19457 0.12153 0.44503 0.40172 1.17450 0.81395 0.76530 0.48425 0.81099 0.75848 0.93802 0.03216 0.07606 0.15701 1.17431 0.81413 0.74588 0.60146 0.78290 0.95194 0.89415 0.01833 0.22450 0.14867 1.17430 0.81426 0.74633 0.57151 0.97281 0.85515 0.80296 0.16880 0.03768 0.08372 1.17432 0.81423 0.74762 0.56902 0.76891 0.96044 0.89416 -0.00284 0.16682 0.11728 1.17419 0.81432 0.72766 0.67106 0.93712 0.87236 0.92462 0.24429 0.12503 0.20657 1.17419 0.81432 0.72768 0.66851 0.89214 0.92872 0.91368 0.15720 0.22281 0.19367 1.17430 0.81431 0.75125 0.64113 0.80820 0.94074 0.91632 0.10519 0.17663 0.17427 0.52143 0.25528 0.52144 0.26578 0.51904 0.26338 0.52179 0.27340 0.52495 0.27573 0.52088 0.26484 0.52259 0.28577 0.51308 0.28327 0.51221 0.25370 0.51323 0.26436 0.51282 0.27861 0.51301 0.26103 0.51286 0.26183 0.51970 0.27787 0.51983 0.28074 0.51759 0.24371 0.0649 -0.4979 -1.5697 1.6481 -54.3362 -60.3371 -64.2023 3.1661 5.5655 -3.1815 5.2890 -0.7119 -4.5771 3.1661 5.5655 -3.1815 -17.2039 -2.3360 5.9115 -6.7870 -11.0886 -1.4451 -0.0518 -2.0131 0.7193 -3.7679 -1570.5296 -888.4408 -172.0284 26.2058 10.5975 5.1066 -3.1275 -7.2583 -6.1135 -429.6713 -320.3227 -179.6326 3.9911 0.0335 -2.8750 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:8,9,10,6,7,5,4,3,1,2/E:(1,2)(4,5)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s1;s2;s6;s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420561 0.000000 2.898682 3.655614 0.000000 1.449762 1.464419 2.426859 0.000000 2.529703 2.359252 1.460877 1.534706 0.000000 1.480326 3.067999 3.332338 2.480584 2.978471 0.000000 2.994423 1.479352 4.863842 2.456753 3.719454 3.828898 0.000000 2.414970 4.299595 4.590151 3.754812 4.450399 1.528290 4.677260 0.000000 4.324177 2.423114 6.073018 3.763277 4.762729 4.837069 1.527541 5.640928 0.000000 4.292685 4.777599 1.461117 3.751861 2.418428 4.454653 6.106155 5.713673 7.175523 0.000000 2.012704 2.130007 2.719640 1.108507 2.193887 3.355727 2.644304 4.423924 4.083662 4.068278 0.000000 2.871943 2.568484 2.130903 2.183641 1.111520 2.761443 4.024495 4.280319 4.823927 2.710386 3.111865 0.000000 3.446436 2.584500 2.129175 2.157242 1.110682 4.025889 3.888767 5.504252 4.780746 2.687188 2.494817 1.798158 0.000000 2.126647 2.702496 3.856597 2.669814 3.108330 1.108969 3.501108 2.190586 4.205186 4.863878 3.694442 2.618092 4.014403 0.000000 2.117926 3.637898 2.778485 2.833074 2.763172 1.108455 4.653417 2.184659 5.670845 3.665947 3.700256 2.436399 3.860496 1.807942 0.000000 2.631127 2.120538 5.062733 2.674987 4.109654 3.418714 1.107668 3.942519 2.192919 6.408896 2.881984 4.378026 4.528187 3.227674 4.394166 0.000000 3.441974 2.120748 5.007874 2.734195 3.993693 4.557671 1.111934 5.398783 2.190744 6.257870 2.457266 4.547776 3.979837 4.412808 5.302340 1.798617 0.000000 3.390978 5.051931 5.222921 4.620510 5.098072 2.176434 5.518414 1.105724 6.310498 6.163961 5.397372 4.717312 6.164890 2.552562 2.528141 4.823862 6.334526 0.000000 2.646246 4.895727 4.563672 4.067363 4.742184 2.173969 5.250918 1.103695 6.386792 5.692743 4.530924 4.757441 5.812708 3.104039 2.531271 4.489378 5.801566 1.793284 0.000000 2.681260 4.278456 5.298966 3.983433 4.966580 2.179483 4.305662 1.104029 5.168282 6.531444 4.559558 4.860861 5.934700 2.529380 3.103986 3.403973 5.046285 1.794017 1.788377 0.000000 5.031413 3.395967 6.989984 4.609703 5.744660 5.620059 2.174459 6.223549 1.105519 8.157882 4.769275 5.875268 5.763982 5.052402 6.537710 2.547191 2.534671 6.919087 6.927271 5.589226 0.000000 4.921349 2.669289 6.186833 4.067318 4.802509 5.459123 2.178207 6.448385 1.103884 7.141807 4.345837 4.869940 4.575305 4.794283 6.154353 3.108812 2.542024 7.099212 7.183968 6.095152 1.792998 0.000000 4.403968 2.682885 6.246158 4.039182 4.915697 4.569618 2.176106 5.303919 1.103870 7.291542 4.604491 4.733322 5.073893 3.754856 5.411406 2.534843 3.107426 5.808874 6.184849 4.835004 1.792855 1.788634 0.000000 4.933800 4.962763 2.136325 4.100778 2.713833 5.258820 6.279972 6.606952 7.264851 1.111374 4.282328 3.114977 2.505366 5.545124 4.584270 6.749683 6.312612 7.109747 6.637865 7.341318 8.247964 7.069949 7.478552 0.000000 4.570904 4.962235 2.136869 4.127708 2.709837 4.380025 6.379899 5.646924 7.303426 1.111671 4.687059 2.526120 3.073278 4.641859 3.477193 6.669530 6.702727 5.912808 5.759514 6.525503 8.339842 7.269271 7.259018 1.805234 0.000000 4.811091 5.666642 2.061314 4.487776 3.341523 4.982800 6.915949 6.053733 8.084803 1.101188 4.669944 3.692771 3.678794 5.563829 4.120881 7.115575 7.010085 6.486271 5.842345 6.935759 9.026931 8.113115 8.220435 1.805422 1.805983 0.000000 1.4150060 0.7607341 0.5366980 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= 130 130 130 130 130 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 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= 4070 LenP2D= 13737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.39D-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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.103615178992 -501.168999623257 -0.065384444265 -501.313136648395 -0.144137025138 -501.318604671473 -0.005468023078 -501.321489537249 -0.002884865776 -501.321592327788 -0.000102790539 -501.321597681028 -0.000005353239 -501.321598935389 -0.000001254362 -501.321607332149 -0.000008396760 -501.321607386657 -0.000000054507 -501.321607390741 -0.000000004085 -501.321607404760 -0.000000014019 -501.321607405017 -0.000000000256 -501.321607405026 -0.000000000010 -501.321607405023 0.000000000003 -501.321607405 15 4.996492764996e+02 -2.361340140373e+03 7.660961811084e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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. 2.55410136e-02 -1.95890313e-01 -6.17577815e-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 0.005398542 -0.003559872 0.028151714 -0.016392179 -0.007280727 -0.026054785 0.002175541 0.015422420 0.024877438 -0.017107898 -0.007310159 0.004007951 0.012560750 -0.010555693 -0.008365880 -0.002101495 0.017596970 -0.017131205 0.023438574 0.003597378 0.007058734 0.001272232 0.002609151 0.008444476 -0.000764595 -0.004668256 -0.006064702 -0.011428931 -0.001078707 -0.000124011 -0.001527559 0.003250691 0.010946622 0.002842846 0.004499708 -0.010375352 0.004392900 -0.010276517 -0.001244173 0.006706234 -0.003315688 -0.007458873 -0.006898864 -0.004103249 -0.007806911 -0.001050384 0.008639970 0.004339041 -0.000264203 -0.002051272 0.011705358 0.000087780 0.003780614 -0.005949952 -0.005698965 0.000938231 0.002152528 0.005723208 0.002345171 0.002729671 0.005686458 0.001791251 0.003451091 0.000740444 -0.006470839 0.000215973 0.000811814 0.003811962 -0.005253923 -0.002323905 -0.011574418 -0.004430756 -0.003024401 0.001633848 -0.012092429 -0.003253944 0.002328031 0.004272357 0.028151714 0.009039473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.333637568520 -501.333648515576 -0.000010947056 -501.333648464707 0.000000050869 -501.333648542221 -0.000000077514 -501.333648543372 -0.000000001151 -501.333648543882 -0.000000000510 -501.333648543909 -0.000000000027 -501.333648543914 -0.000000000006 -501.333648544 8 4.989112550883e+02 -2.339157928768e+03 7.556632336993e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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 -18.762355 -18.759390 -18.754366 -9.986640 -9.941138 -9.937080 -9.936033 -9.931366 -9.883995 -9.879163 -0.956628 -0.929839 -0.898282 -0.702831 -0.672215 -0.658446 -0.599696 -0.564551 -0.544708 -0.510235 -0.455283 -0.447761 -0.425181 -0.415998 -0.409116 -0.398650 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-0.15325 0.31302 -0.07885 -0.05404 -0.07889 0.03220 0.01592 0.04662 -0.01925 -0.00740 0.05044 0.00718 0.00095 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 0.85934 0.94734 0.90179 1.32816 0.97454 1.10926 0.47868 0.18257 0.32607 1.13241 0.85935 0.94373 0.91906 0.94510 1.30268 1.15970 0.16211 0.46869 0.39499 1.13240 0.85938 0.94624 0.91141 0.93120 1.27129 1.20436 0.14900 0.44161 0.41953 1.17458 0.81398 0.76633 0.49572 0.79572 0.74747 0.93318 0.04065 0.07961 0.16333 1.17440 0.81413 0.74590 0.62009 0.75315 0.93670 0.90404 0.01650 0.20437 0.15880 1.17441 0.81426 0.74590 0.60087 0.95723 0.83952 0.78598 0.16831 0.03812 0.09885 1.17443 0.81423 0.74705 0.59365 0.74540 0.96116 0.86965 0.01064 0.17614 0.11026 1.17423 0.81434 0.72647 0.68453 0.92788 0.86641 0.92023 0.23407 0.12848 0.21191 1.17423 0.81435 0.72694 0.67883 0.88624 0.92677 0.90237 0.16048 0.22864 0.18348 1.17437 0.81435 0.74886 0.65778 0.80131 0.91977 0.90745 0.11285 0.18056 0.17517 0.51588 0.27004 0.51362 0.27197 0.51221 0.27139 0.51439 0.27858 0.51551 0.26964 0.51368 0.26957 0.51555 0.29318 0.50832 0.29091 0.50851 0.25944 0.50953 0.27018 0.50824 0.28715 0.50915 0.26539 0.50906 0.26567 0.51237 0.28426 0.51241 0.28827 0.51388 0.24958 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 -0.240160 -0.287829 -0.266412 -0.010573 -0.328058 -0.223458 -0.202612 -0.688552 -0.682331 -0.492463 0.214087 0.214410 0.216401 0.207031 0.214850 0.216753 0.191265 0.200768 0.232044 0.220285 0.204610 0.225456 0.225264 0.203364 0.199327 0.236534 0.00000 -3.17120190e-03 -3.17923185e-01 -5.73932229e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0081 -0.8081 -1.4588 1.6677 -54.3747 -59.5987 -63.5345 2.8303 5.8054 -3.1492 4.7946 -0.4294 -4.3652 2.8303 5.8054 -3.1492 -14.4454 -5.5112 6.3501 -7.5991 -14.2778 -1.9763 -0.2673 -3.6642 0.1538 -4.2642 -1591.1553 -939.3306 -181.5815 28.3687 1.0658 3.4363 -1.8217 -23.0223 -4.6043 -439.7207 -325.7889 -190.7488 5.3703 -6.0044 -3.1733 0 -501.3336485 4.282E-9 1.784E-5 3.5646497,-0.3192372,-3.2454125,2.1042773,4.3161369,-2.3413478 C01 [X(C7H16O3)] -0.0031712 -0.3179232 -0.5739322 @ 0.000047437 0.000070254 -0.000030317 -0.000027184 0.000000858 0.000000447 0.000000984 0.000002006 0.000009668 -0.000031302 -0.000076948 -0.000020406 0.000039808 0.000002101 -0.000007752 -0.000021581 -0.000020380 0.000017002 0.000035535 0.000010344 0.000034803 -0.000003962 0.000013950 0.000005278 -0.000004221 0.000010742 -0.000005182 -0.000023415 -0.000010641 -0.000009889 -0.000010727 0.000001039 -0.000004395 -0.000013865 -0.000003932 0.000011353 -0.000002182 0.000013442 0.000002510 0.000004698 0.000007039 0.000002317 0.000008135 -0.000005270 0.000006527 -0.000010615 -0.000008734 -0.000011178 0.000001097 -0.000003380 -0.000015201 0.000004783 -0.000001700 0.000008696 0.000001887 -0.000003574 -0.000002933 -0.000004054 -0.000004530 0.000000691 -0.000001487 -0.000006063 -0.000003733 -0.000003941 0.000004077 0.000000698 0.000002521 -0.000000877 0.000006652 0.000002346 0.000011159 -0.000001277 0.000002564 0.000001175 0.000008881 0.000006740 -0.000002159 -0.000003264 132.0731 AuxInfo=1/0/N:8,9,10,6,7,5,4,3,1,2/E:(1,2)(4,5)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s1;s2;s6;s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000078539 EM64L-G09RevD.01 13-Jun-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:8,9,10,6,7,5,4,3,1,2/E:(1,2)(4,5)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s1;s2;s6;s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20065.inp" -scrdir="/scratch/" chk=000078539-Freq.chk nprocshared=8 mem=31GB #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 000078539 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| 0.000078 0.000020 0.010118 0.004350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.236867e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.2497862382 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:8,9,10,6,7,5,4,3,1,2/E:(1,2)(4,5)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s1;s2;s6;s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420562 0.000000 2.898683 3.655614 0.000000 1.449763 1.464419 2.426859 0.000000 2.529703 2.359251 1.460878 1.534705 0.000000 1.480327 3.067999 3.332338 2.480585 2.978470 0.000000 2.994423 1.479352 4.863842 2.456753 3.719453 3.828898 0.000000 2.414970 4.299596 4.590151 3.754813 4.450399 1.528290 4.677261 0.000000 4.324177 2.423114 6.073018 3.763278 4.762728 4.837069 1.527541 5.640928 0.000000 4.292685 4.777599 1.461117 3.751860 2.418428 4.454653 6.106155 5.713673 7.175522 0.000000 2.012704 2.130006 2.719640 1.108506 2.193886 3.355727 2.644304 4.423924 4.083662 4.068277 0.000000 2.871944 2.568484 2.130903 2.183641 1.111520 2.761443 4.024495 4.280320 4.823927 2.710386 3.111864 0.000000 3.446437 2.584500 2.129175 2.157242 1.110682 4.025890 3.888766 5.504253 4.780746 2.687188 2.494817 1.798157 0.000000 2.126647 2.702496 3.856597 2.669814 3.108330 1.108969 3.501108 2.190587 4.205186 4.863878 3.694441 2.618092 4.014403 0.000000 2.117926 3.637897 2.778485 2.833074 2.763172 1.108455 4.653417 2.184659 5.670845 3.665947 3.700255 2.436399 3.860496 1.807943 0.000000 2.631126 2.120537 5.062733 2.674987 4.109654 3.418714 1.107668 3.942519 2.192919 6.408895 2.881984 4.378026 4.528186 3.227673 4.394165 0.000000 3.441974 2.120748 5.007874 2.734195 3.993692 4.557671 1.111934 5.398784 2.190744 6.257870 2.457266 4.547776 3.979837 4.412807 5.302340 1.798617 0.000000 3.390978 5.051932 5.222922 4.620511 5.098072 2.176434 5.518414 1.105723 6.310498 6.163961 5.397371 4.717312 6.164890 2.552563 2.528141 4.823862 6.334526 0.000000 2.646246 4.895727 4.563673 4.067364 4.742184 2.173969 5.250918 1.103695 6.386791 5.692743 4.530924 4.757441 5.812708 3.104039 2.531271 4.489378 5.801566 1.793284 0.000000 2.681259 4.278456 5.298966 3.983432 4.966579 2.179483 4.305662 1.104028 5.168281 6.531443 4.559557 4.860860 5.934699 2.529379 3.103985 3.403973 5.046285 1.794016 1.788377 0.000000 5.031413 3.395967 6.989985 4.609704 5.744660 5.620059 2.174460 6.223549 1.105519 8.157882 4.769276 5.875268 5.763982 5.052401 6.537710 2.547191 2.534672 6.919086 6.927271 5.589226 0.000000 4.921349 2.669289 6.186833 4.067318 4.802509 5.459123 2.178206 6.448386 1.103884 7.141807 4.345837 4.869940 4.575305 4.794282 6.154353 3.108812 2.542024 7.099212 7.183968 6.095152 1.792997 0.000000 4.403968 2.682886 6.246159 4.039183 4.915697 4.569619 2.176107 5.303920 1.103871 7.291542 4.604491 4.733323 5.073893 3.754855 5.411405 2.534843 3.107427 5.808874 6.184849 4.835004 1.792855 1.788634 0.000000 4.933800 4.962763 2.136324 4.100778 2.713833 5.258820 6.279971 6.606952 7.264851 1.111374 4.282328 3.114976 2.505366 5.545124 4.584270 6.749683 6.312612 7.109747 6.637865 7.341317 8.247964 7.069949 7.478552 0.000000 4.570904 4.962235 2.136868 4.127707 2.709837 4.380025 6.379898 5.646924 7.303426 1.111670 4.687058 2.526120 3.073278 4.641859 3.477192 6.669530 6.702727 5.912808 5.759514 6.525502 8.339842 7.269271 7.259018 1.805233 0.000000 4.811092 5.666641 2.061313 4.487775 3.341523 4.982800 6.915948 6.053732 8.084802 1.101188 4.669944 3.692771 3.678793 5.563829 4.120881 7.115574 7.010085 6.486271 5.842345 6.935758 9.026931 8.113114 8.220435 1.805422 1.805982 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:8,9,10,6,7,5,4,3,1,2/E:(1,2)(4,5)(9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s1;s2;s6;s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4150058 0.7607341 0.5366980 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= 4070 LenP2D= 13737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.39D-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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.129528886613 -501.186658733387 -0.057129846774 -501.323370492314 -0.136711758927 -501.330042582810 -0.006672090497 -501.333450858775 -0.003408275965 -501.333588545314 -0.000137686539 -501.333595881971 -0.000007336658 -501.333597717232 -0.000001835261 -501.333652525516 -0.000054808284 -501.333652595854 -0.000000070338 -501.333652617043 -0.000000021188 -501.333652636836 -0.000000019793 -501.333652637372 -0.000000000537 -501.333652637398 -0.000000000025 -501.333652637400 -0.000000000002 -501.333652637 15 4.989112316717e+02 -2.339157855117e+03 7.556631845693e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 4160749568 MDV= 4122145592 LenX= 4122145592 LenY= 4122127727 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714884. 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= 7.45D+01 2.22D+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= 8.25D+00 3.40D-01. 78 vectors produced by pass 2 Test12= 4.61D-15 1.23D-09 XBig12= 2.85D-02 1.55D-02. 78 vectors produced by pass 3 Test12= 4.61D-15 1.23D-09 XBig12= 3.44D-06 1.73D-04. 31 vectors produced by pass 4 Test12= 4.61D-15 1.23D-09 XBig12= 1.11D-10 8.89D-07. 3 vectors produced by pass 5 Test12= 4.61D-15 1.23D-09 XBig12= 6.05D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 346 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.035 1.526 90.484 0.456 1.512 73.343 136.811 3.657 129.742 -0.107 -0.882 123.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.900S 2017-06-13T09:38:09.000+02:00 -18.76235 -18.75939 -18.75437 -9.98664 -9.94114 -9.93708 -9.93603 -9.93137 -9.88399 -9.87916 -0.95663 -0.92984 -0.89828 -0.70283 -0.67222 -0.65845 -0.59970 -0.56455 -0.54471 -0.51024 -0.45528 -0.44776 -0.42518 -0.41600 -0.40912 -0.39865 -0.39098 -0.36233 -0.35216 -0.34047 -0.33453 -0.32983 -0.31645 -0.30880 -0.30631 -0.28849 -0.26775 -0.24412 -0.21535 -0.20650 -0.20232 0.03660 0.07627 0.08147 0.09553 0.09785 0.10418 0.11132 0.12667 0.13753 0.14099 0.14683 0.15220 0.16903 0.17396 0.17518 0.17992 0.18406 0.18517 0.18702 0.19333 0.19531 0.20687 0.20821 0.22531 0.24136 0.25017 0.25931 0.27618 0.28086 0.28944 0.29301 0.30228 0.31649 0.31785 0.33303 0.33877 0.35854 0.36324 0.37254 0.41986 0.42625 0.45489 0.46376 0.47547 0.50309 0.55238 0.66072 0.73537 0.76632 0.78559 0.82782 0.83417 0.85482 0.86581 0.88023 0.90146 0.90727 0.94292 0.95705 0.98987 1.00659 1.02772 1.05535 1.06917 1.07319 1.07990 1.08343 1.09458 1.11121 1.12379 1.13585 1.14854 1.17501 1.20198 1.25847 1.27749 1.31218 1.33723 1.70772 1.71659 1.79522 22.45274 22.51239 22.51837 22.55139 22.58921 22.63068 22.64138 41.52064 41.53650 41.55627 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 -0.240151 -0.287815 -0.266401 -0.010621 -0.328049 -0.223463 -0.202646 -0.688537 -0.682302 -0.492482 0.214095 0.214413 0.216404 0.207039 0.214848 0.216763 0.191271 0.200767 0.232043 0.220280 0.204603 0.225449 0.225259 0.203366 0.199333 0.236537 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 -0.240151 -0.287815 -0.266401 0.203474 0.102767 0.198423 0.205387 -0.035447 -0.026991 0.146754 0.00000 2.34250360e-02 -3.16888865e-01 5.74026675e-01 1.04034515e+02 1.52629234e+00 9.04838518e+01 4.56212396e-01 1.51167728e+00 7.33429988e+01 -6.7204 0.0007 0.0012 0.0014 6.3862 11.5242 44.4894 49.9660 71.7486 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 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