Gaussian 09 GINC-KIMIK2069 CBGUSER 000086957 EM64L-G09RevD.01 16-Jun-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 160.08319999999998 0 1 AuxInfo=1/0/N:10,8,11,7,5,9,6,12,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20OOOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s5;s5;s5;s2s7;s8;s9s10;s3s4s6;s6;s7;s8;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29232.inp" -scrdir="/scratch/" chk=000086957.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 000086957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 6 18 9 19 12 20 12 6 7 8 12 13 9 14 10 15 11 11 16 17 1.4256 0.9726 1.361 0.9726 1.3587 0.9809 1.2241 1.4912 1.3949 1.3949 1.5261 1.0968 1.3948 1.0874 1.3948 1.0868 1.3948 1.3949 1.0861 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 12 6 6 7 1 1 1 5 5 12 5 5 9 5 5 10 2 2 7 8 8 11 9 9 10 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 20 7 8 8 5 12 13 12 13 13 9 14 14 10 15 15 7 11 11 11 16 16 10 17 17 4 6 6 107.5018 108.9042 111.8678 120.0165 119.9868 119.9966 110.05 108.4265 106.4842 113.4427 111.0948 107.0493 120.0001 120.5468 119.453 120.0036 120.8743 119.1221 120.0072 119.9872 120.0056 119.9971 120.0092 119.9937 119.997 120.7281 119.2749 122.5664 112.8733 124.5445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 20 20 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 5 5 13 13 5 5 14 14 5 5 15 15 2 2 7 7 8 8 16 16 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 9 9 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 12 13 7 11 4 6 1 12 13 1 12 13 9 14 9 14 10 15 10 15 3 4 3 4 3 4 2 11 2 11 11 16 11 16 10 17 10 17 9 17 9 17 -171.243 64.1477 -50.7422 -179.9957 -0.0235 0.5836 179.1966 -62.0693 59.5995 -179.7499 117.9442 -120.387 0.2637 -179.9845 0.1316 0.0019 -179.882 179.9799 0.0148 -0.0065 -179.9716 -174.0514 4.5295 63.3773 -118.0418 -59.5316 119.0493 179.9705 -0.0016 -0.1444 179.8835 0.0109 -179.9856 179.9766 -0.0199 -179.9661 0.0216 0.006 179.9937 -0.0107 -179.9985 179.9859 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3673 LenP2D= 13086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.03D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00309 0.01034 0.01690 0.02154 0.02156 0.02157 0.02157 0.02162 0.02165 0.02170 0.02179 0.02204 0.02264 0.04164 0.06272 0.07166 0.08427 0.13750 0.15690 0.15957 0.16007 0.16018 0.16073 0.17842 0.18043 0.20367 0.21435 0.22020 0.23045 0.23724 0.24937 0.25622 0.26134 0.31458 0.33484 0.33973 0.35202 0.35252 0.35261 0.35382 0.36940 0.42350 0.42590 0.43819 0.46364 0.46538 0.46779 0.48254 0.49548 0.51549 0.52824 0.53027 0.86913 RFO step: Lambda=-2.01536283D-08. 1 2 0.00086804 0.00000027 0.00000020 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.74541 1.88305 2.65679 1.86971 2.62368 1.88235 2.36526 2.91781 2.66184 2.68263 2.90368 2.08619 2.67087 2.06480 2.66596 2.06835 2.67372 2.67065 2.07015 2.07451 1.88329 1.93599 1.92077 2.07819 2.10576 2.09902 1.97375 1.89164 1.86608 1.92323 1.91005 1.89692 2.08667 2.10368 2.09248 2.08609 2.09820 2.09889 2.03179 2.14184 2.10955 2.10846 2.09082 2.08391 2.07653 2.10570 2.10095 2.15450 1.97059 2.15810 1.64353 -0.49424 -2.53625 3.13117 -0.00494 0.04167 -3.10047 -0.06035 2.05972 -2.13854 3.05905 -1.10407 0.98086 3.13083 0.01768 0.01134 -3.10181 -3.12597 0.02030 -0.00683 3.13944 -2.74318 0.39786 1.37178 -1.77036 -0.72110 2.41994 3.13953 -0.00744 -0.03033 3.10589 -0.00171 3.13927 3.13520 -0.00700 3.13489 -0.00221 -0.00098 -3.13808 0.00557 -3.14050 -3.13542 0.00170 -0.00004 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00004 -0.00005 0.00001 0.00003 0.00005 0.00006 -0.00020 0.00002 0.00005 -0.00003 0.00006 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00003 0.00008 0.00028 0.00016 -0.00007 -0.00007 0.00017 0.00027 -0.00094 -0.00100 -0.00105 -0.00086 -0.00093 -0.00097 0.00007 0.00008 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00005 -0.00001 0.00009 0.00005 0.00015 0.00012 0.00022 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00006 -0.00005 -0.00008 0.00004 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00003 0.00004 -0.00006 0.00002 0.00008 0.00001 -0.00006 0.00000 0.00003 0.00008 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00006 0.00006 0.00000 -0.00011 0.00000 0.00009 0.00006 -0.00005 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00012 -0.00009 0.00098 0.00098 0.00091 -0.00018 -0.00019 0.00002 -0.00007 -0.00001 -0.00005 -0.00002 -0.00013 -0.00017 -0.00014 -0.00004 -0.00006 0.00007 0.00006 0.00003 0.00008 -0.00009 -0.00004 -0.00042 -0.00051 -0.00032 -0.00040 -0.00030 -0.00039 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00010 0.00003 0.00013 0.00002 -0.00008 0.00000 0.00004 0.00014 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00002 -0.00008 0.00004 0.00015 -0.00014 -0.00003 0.00008 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00005 -0.00001 0.00006 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00012 -0.00013 0.00106 0.00126 0.00107 -0.00024 -0.00026 0.00018 0.00020 -0.00095 -0.00105 -0.00107 -0.00099 -0.00110 -0.00111 0.00002 0.00003 0.00006 0.00007 -0.00001 0.00005 -0.00005 0.00001 -0.00043 -0.00042 -0.00027 -0.00025 -0.00019 -0.00017 -0.00006 -0.00005 -0.00007 -0.00005 0.00003 -0.00003 -0.00004 -0.00010 0.00004 0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00005 0.00004 2.74531 1.88308 2.65692 1.86973 2.62360 1.88235 2.36530 2.91795 2.66181 2.68263 2.90368 2.08618 2.67088 2.06479 2.66595 2.06834 2.67368 2.67067 2.07015 2.07451 1.88325 1.93593 1.92079 2.07816 2.10577 2.09904 1.97367 1.89168 1.86623 1.92309 1.91001 1.89700 2.08663 2.10372 2.09248 2.08609 2.09818 2.09890 2.03174 2.14183 2.10960 2.10846 2.09082 2.08391 2.07649 2.10570 2.10098 2.15451 1.97070 2.15797 1.64459 -0.49298 -2.53517 3.13093 -0.00520 0.04185 -3.10027 -0.06130 2.05866 -2.13961 3.05806 -1.10516 0.97975 3.13085 0.01771 0.01140 -3.10174 -3.12598 0.02036 -0.00689 3.13945 -2.74361 0.39745 1.37152 -1.77061 -0.72129 2.41977 3.13946 -0.00749 -0.03040 3.10584 -0.00168 3.13924 3.13516 -0.00710 3.13493 -0.00216 -0.00096 -3.13805 0.00556 -3.14052 -3.13537 0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.003234 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.867004e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 6 18 9 19 12 20 12 6 7 8 12 13 9 14 10 15 11 11 16 17 1.4528 0.9965 1.4059 0.9894 1.3884 0.9961 1.2516 1.544 1.4086 1.4196 1.5366 1.104 1.4134 1.0926 1.4108 1.0945 1.4149 1.4132 1.0955 1.0978 -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 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 6 9 12 6 6 7 1 1 1 5 5 12 5 5 9 5 5 10 2 2 7 8 8 11 9 9 10 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 20 7 8 8 5 12 13 12 13 13 9 14 14 10 15 15 7 11 11 11 16 16 10 17 17 4 6 6 107.9045 110.9239 110.0519 119.0714 120.6514 120.2649 113.0876 108.3832 106.9186 110.1931 109.4375 108.6856 119.5576 120.532 119.8903 119.5242 120.2179 120.2573 116.4128 122.7182 120.8682 120.8058 119.7951 119.3992 118.9762 120.6477 120.3756 123.4436 112.9063 123.6502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 20 20 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 5 5 13 13 5 5 14 14 5 5 15 15 2 2 7 7 8 8 16 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 9 9 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 12 13 7 11 4 6 1 12 13 1 12 13 9 14 9 14 10 15 10 15 3 4 3 4 3 4 2 11 2 11 11 16 11 16 10 17 10 17 9 17 9 94.1675 -28.3179 -145.3162 179.403 -0.2831 2.3876 -177.6439 -3.4576 118.0132 -122.5292 175.2709 -63.2583 56.1993 179.3831 1.0131 0.6496 -177.7204 -179.1049 1.1633 -0.3916 179.8766 -157.1725 22.7959 78.5975 -101.4342 -41.3159 138.6524 179.8816 -0.4261 -1.7378 177.9544 -0.098 179.8671 179.6337 -0.4011 179.6162 -0.1265 -0.0562 -179.7989 0.3191 -179.9375 -179.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:10,8,11,7,5,9,6,12,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20OOOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s5;s5;s5;s2s7;s8;s9s10;s3s4s6;s6;s7;s8;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.204853 0.000000 3.610831 5.635556 0.000000 2.694462 5.739492 2.266062 0.000000 2.390316 3.658509 2.985423 3.478645 0.000000 1.425566 4.886757 2.405554 2.438426 1.491220 0.000000 2.984492 2.386752 3.621715 3.722061 1.394862 2.500092 0.000000 3.454939 4.150683 3.688266 4.698757 1.394919 2.499767 2.415980 0.000000 4.280480 1.361049 4.691481 5.057872 2.415889 3.781686 1.394766 2.789634 0.000000 4.620888 3.658460 4.743043 5.814373 2.415998 3.781527 2.789747 1.394785 2.415986 0.000000 4.954362 2.386572 5.167283 5.963170 2.789733 4.280953 2.415933 2.415944 1.394835 1.394947 0.000000 2.395070 5.291942 1.358679 1.224133 2.522546 1.526051 3.086387 3.598083 4.389739 4.763449 5.084578 0.000000 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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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85945 0.94590 0.91148 1.08750 1.30533 1.06522 0.29640 0.48801 0.32535 1.13224 0.85949 0.94753 0.88177 1.04529 1.13448 1.30533 0.23028 0.36461 0.51127 1.13228 0.85944 0.95223 0.86018 1.22520 1.23198 1.02066 0.44512 0.45160 0.20604 1.13250 0.85918 0.97739 0.83295 1.05770 1.04501 1.29030 0.31025 0.26277 0.43883 1.17432 0.81395 0.76135 0.32538 0.88488 0.93773 0.79773 -0.18474 -0.31632 0.18547 1.17429 0.81395 0.74195 0.63996 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:10,8,11,7,5,9,6,12,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20OOOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s5;s5;s5;s2s7;s8;s9s10;s3s4s6;s6;s7;s8;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.967276 0.000000 3.635023 6.693954 0.000000 2.750405 6.241212 2.325866 0.000000 2.500800 3.693914 3.132821 3.379192 0.000000 1.452808 4.940159 2.439129 2.461507 1.544041 0.000000 2.801222 2.396251 4.432740 4.117507 1.408583 2.545926 0.000000 3.818626 4.225731 3.128276 4.131525 1.419585 2.575694 2.452534 0.000000 4.212939 1.405914 5.423329 5.297615 2.438412 3.848079 1.413362 2.821298 0.000000 4.942705 3.745490 4.429363 5.309790 2.445262 3.866989 2.824756 1.410765 2.436491 0.000000 5.115362 2.475640 5.435679 5.816182 2.834170 4.378056 2.459966 2.455535 1.414871 1.413247 0.000000 2.424808 5.890944 1.388391 1.251640 2.526459 1.536561 3.588099 3.133035 4.769654 4.440353 5.129347 0.000000 2.064672 5.616189 2.574528 3.239018 2.176531 1.103965 3.273563 2.846866 4.480046 4.178420 4.855878 2.160248 0.000000 2.398091 2.602238 4.909054 4.135835 2.177554 2.744540 1.092643 3.445707 2.175004 3.916982 3.445934 3.828557 3.519479 0.000000 4.200343 5.320108 2.539958 4.132481 2.185680 2.784118 3.443886 1.094524 3.915818 2.178153 3.446334 3.012946 2.785017 4.351044 0.000000 5.929507 4.640305 4.891080 6.072715 3.438815 4.747426 3.920222 2.173983 3.428749 1.095476 2.171937 5.165708 4.936067 5.012373 2.506634 0.000000 6.180319 2.744758 6.442490 6.842758 3.931954 5.475824 3.455893 3.449803 2.188727 2.184358 1.097784 6.192312 5.932518 4.353562 4.352467 2.506130 0.000000 0.996468 5.155181 3.736256 2.217709 2.950219 1.998430 3.127493 4.255346 4.496558 5.337698 5.449859 2.371777 2.826629 2.631806 4.644632 6.328853 6.492297 0.000000 5.912672 0.989410 7.374441 7.061770 4.420196 5.774207 3.240114 4.702349 1.987228 3.938068 2.538015 6.679668 6.408679 3.574785 5.783060 4.662604 2.384308 6.108471 0.000000 4.363014 7.381885 0.996097 2.422512 3.973524 3.308325 5.198645 3.912173 6.141432 5.107460 6.116010 1.966774 3.529537 5.647584 3.299084 5.481507 7.077734 4.279756 8.040894 0.000000 1.6687494 0.5887989 0.4813413 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3668 LenP2D= 13042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.513733511006 -609.486066576058 0.027666934948 -609.699669900460 -0.213603324402 -609.587111996681 0.112557903779 -609.762796334032 -0.175684337351 -609.784584200186 -0.021787866154 -609.785424224207 -0.000840024021 -609.785499637792 -0.000075413585 -609.785509763609 -0.000010125817 -609.785511135920 -0.000001372311 -609.785443333239 0.000067802681 -609.785443476418 -0.000000143178 -609.785443460862 0.000000015556 -609.785443497763 -0.000000036901 -609.785443503721 -0.000000005958 -609.785443503876 -0.000000000155 -609.785443503875 0.000000000000 -609.785443503885 -0.000000000010 -609.785443504 18 6.078482482431e+02 -2.796391964844e+03 8.950358845071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.50644494e-01 -1.09462694e+00 8.35759552e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014730006 0.011992496 -0.020354619 0.002477795 0.030809542 -0.002006350 -0.012356461 -0.021600856 0.016118437 0.025143516 0.030349911 -0.009557980 0.000472776 -0.001374125 0.001654782 0.010478434 -0.008434610 0.002357604 0.007192081 0.014132401 -0.001540122 0.001563653 -0.013737913 0.000314858 0.006986522 -0.014924740 -0.001100733 -0.004778156 -0.005432844 0.001383621 -0.009139703 -0.011262438 0.002493253 -0.012425003 -0.009317293 -0.002247327 -0.002696276 -0.011871147 0.010757345 0.002043009 0.004714281 -0.001616144 0.004345464 -0.004548031 -0.000631056 -0.003582989 -0.004799800 0.000882723 -0.008372264 0.001617816 0.001593923 0.016361562 0.003018790 -0.007884242 -0.015550237 0.003957257 0.002825748 0.006566283 0.006711305 0.006556279 0.030809542 0.010696520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.802535213617 -609.802756349270 -0.000221135653 -609.802751168940 0.000005180330 -609.802758965115 -0.000007796175 -609.802763785538 -0.000004820422 -609.802761807052 0.000001978486 -609.802764052370 -0.000002245318 -609.802764086011 -0.000000033641 -609.802764099723 -0.000000013712 -609.802764099967 -0.000000000244 -609.802764100007 -0.000000000040 -609.802764100020 -0.000000000014 -609.802764100 12 6.070256629180e+02 -2.775047989530e+03 8.847662425522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 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 V -18.837168 -18.796072 -18.792992 -18.771718 -10.059783 -9.985261 -9.973647 -9.928229 -9.916406 -9.914778 -9.906463 -9.905558 -1.044306 -0.973876 -0.968359 -0.942541 -0.784956 -0.716902 -0.681407 -0.659343 -0.588373 -0.557750 -0.551627 -0.496558 -0.495628 -0.451195 -0.449547 -0.431795 -0.421090 -0.413124 -0.386805 -0.376269 -0.366779 -0.358291 -0.338561 -0.329404 -0.306282 -0.300101 -0.298292 -0.290985 -0.264827 -0.237326 -0.229860 -0.202017 -0.075577 -0.041019 -0.033868 0.016403 0.029713 0.045524 0.087623 0.092344 0.115086 0.121509 0.129005 0.147977 0.160633 0.166264 0.177876 0.183019 0.205348 0.221321 0.227454 0.248216 0.261866 0.268221 0.283036 0.297637 0.313517 0.320151 0.331113 0.348830 0.354826 0.366045 0.377100 0.388033 0.388451 0.403780 0.411146 0.421647 0.428363 0.453476 0.459211 0.482079 0.494603 0.501466 0.519022 0.532953 0.570511 0.599768 0.615445 0.626945 0.648972 0.668463 0.696866 0.705310 0.711417 0.721257 0.760322 0.762041 0.792442 0.813812 0.840057 0.858417 0.891690 0.900196 0.918998 0.930599 0.959377 0.972404 1.009392 1.037971 1.058940 1.077668 1.111471 1.153973 1.239317 1.270029 1.301250 1.448889 1.576012 1.653659 1.689884 1.731843 22.253858 22.407941 22.528996 22.549665 22.598271 22.642948 22.690444 22.772660 41.426819 41.494231 41.511339 41.516778 29.115963 29.116930 29.117234 29.118039 15.956951 15.958152 15.957200 15.955227 15.956041 15.955011 15.954793 15.953607 2.508094 2.581167 2.736387 2.650429 1.562371 1.705729 1.675312 1.785009 1.810700 1.794246 1.537583 1.474089 1.659722 1.552849 1.748703 1.656897 1.742256 1.735964 1.262789 1.629859 2.061907 1.495628 1.747483 1.621460 2.132918 2.185036 1.911154 1.920860 2.274861 2.264294 1.321131 1.650794 2.260146 1.526822 1.615874 1.621887 1.485802 1.815104 1.480178 1.737248 2.426823 1.607549 1.339789 1.710374 1.797596 1.920952 1.492985 1.634298 1.743401 1.174909 1.263441 1.758739 1.657518 1.544852 1.564675 1.326382 1.310965 2.092031 1.737529 1.538930 1.919877 1.986993 1.676147 1.860087 1.620995 2.028241 1.833060 1.934209 2.377770 1.875503 2.055986 2.481559 2.220555 2.019528 2.016514 2.106884 2.650342 2.563720 3.305237 2.467116 2.015575 2.447680 2.543084 2.552619 2.680545 2.584488 2.682039 2.710625 2.567251 2.931665 2.653080 3.055441 2.774381 2.640954 2.811685 2.989539 2.978619 2.820341 2.806093 2.898409 2.836970 2.932787 2.935787 2.548212 2.968814 2.747428 2.698034 2.972085 4.779248 5.113784 5.030902 4.982292 57.410308 57.400348 57.405680 57.406881 57.395484 57.391031 57.397848 57.383113 105.854687 105.845123 105.845947 105.845831 6.070256629180D+02 PT1613.200S 2017-06-16T17:49:07.000+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 O O O O C C C C C C C C H H H H H H H H -0.416961 -0.412294 -0.384730 -0.206884 0.620248 -0.324032 -0.503220 -0.499764 0.346455 -0.190658 -0.448710 0.116511 0.234454 0.281920 0.237906 0.231865 0.222431 0.356134 0.355827 0.383503 0.00000 -9.98526 -9.97365 -9.92823 -9.91641 -9.91478 -9.90646 -9.90556 -1.04431 -0.97388 -0.96836 -0.94254 -0.78496 -0.71690 -0.68141 -0.65934 -0.58837 -0.55775 -0.55163 -0.49656 -0.49563 -0.45120 -0.44955 -0.43180 -0.42109 -0.41312 -0.38681 -0.37627 -0.36678 -0.35829 -0.33856 -0.32940 -0.30628 -0.30010 -0.29829 -0.29098 -0.26483 -0.23733 -0.22986 -0.20202 -0.07558 -0.04102 -0.03387 0.01640 0.02971 0.04552 0.08762 0.09234 0.11509 0.12151 0.12900 0.14798 0.16063 0.16626 0.17788 0.18302 0.20535 0.22132 0.22745 0.24822 0.26187 0.26822 0.28304 0.29764 0.31352 0.32015 0.33111 0.34883 0.35483 0.36605 0.37710 0.38803 0.38845 0.40378 0.41115 0.42165 0.42836 0.45348 0.45921 0.48208 0.49460 0.50147 0.51902 0.53295 0.57051 0.59977 0.61545 0.62695 0.64897 0.66846 0.69687 0.70531 0.71142 0.72126 0.76032 0.76204 0.79244 0.81381 0.84006 0.85842 0.89169 0.90020 0.91900 0.93060 0.95938 0.97240 1.00939 1.03797 1.05894 1.07767 1.11147 1.15397 1.23932 1.27003 1.30125 1.44889 1.57601 1.65366 1.68988 1.73184 22.25386 22.40794 22.52900 22.54966 22.59827 22.64295 22.69044 22.77266 41.42682 41.49423 41.51134 41.51678 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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|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|V -18.83717 -18.79607 -18.79299 -18.77172 -10.05978 -9.98526 -9.97365 -9.92823 -9.91641 -9.91478 -9.90646 -9.90556 -1.04431 -0.97388 -0.96836 -0.94254 -0.78496 -0.71690 -0.68141 -0.65934 -0.58837 -0.55775 -0.55163 -0.49656 -0.49563 -0.45120 -0.44955 -0.43180 -0.42109 -0.41312 -0.38681 -0.37627 -0.36678 -0.35829 -0.33856 -0.32940 -0.30628 -0.30010 -0.29829 -0.29098 -0.26483 -0.23733 -0.22986 -0.20202 -0.07558 -0.04102 -0.03387 0.01640 0.02971 0.04552 0.08762 0.09234 0.11509 0.12151 0.12900 0.14798 0.16063 0.16626 0.17788 0.18302 0.20535 0.22132 0.22745 0.24822 0.26187 0.26822 0.28304 0.29764 0.31352 0.32015 0.33111 0.34883 0.35483 0.36605 0.37710 0.38803 0.38845 0.40378 0.41115 0.42165 0.42836 0.45348 0.45921 0.48208 0.49460 0.50147 0.51902 0.53295 0.57051 0.59977 0.61545 0.62695 0.64897 0.66846 0.69687 0.70531 0.71142 0.72126 0.76032 0.76204 0.79244 0.81381 0.84006 0.85842 0.89169 0.90020 0.91900 0.93060 0.95938 0.97240 1.00939 1.03797 1.05894 1.07767 1.11147 1.15397 1.23932 1.27003 1.30125 1.44889 1.57601 1.65366 1.68988 1.73184 22.25386 22.40794 22.52900 22.54966 22.59827 22.64295 22.69044 22.77266 41.42682 41.49423 41.51134 41.51678 0.00000 0.00001 -0.00003 0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01138 -0.00191 -0.05005 -0.11335 0.01731 0.03464 -0.00172 0.01875 0.01324 0.00780 0.01038 0.00640 -0.01883 -0.00218 0.00135 -0.00117 -0.00934 0.00620 0.00615 0.00467 0.00984 -0.00824 -0.01064 -0.00041 0.03471 -0.00902 -0.01282 0.02693 -0.00510 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85946 0.94624 0.91286 1.29649 1.01968 1.12575 0.48795 0.25101 0.41163 1.13231 0.85943 0.94923 0.89965 1.02899 1.15651 1.26739 0.23642 0.41201 0.49322 1.13236 0.85938 0.95467 0.88530 1.21402 1.14106 1.09319 0.44690 0.36873 0.30756 1.13255 0.85915 0.97831 0.85268 1.07339 1.10685 1.19145 0.34760 0.28847 0.40289 1.17442 0.81397 0.75697 0.40131 0.86618 0.88704 0.82467 -0.11770 -0.10255 0.09061 1.17438 0.81401 0.74090 0.62390 0.88897 0.86074 0.82513 0.06578 0.16846 0.10170 1.17431 0.81404 0.74681 0.56891 0.89166 0.90132 0.84425 0.11501 0.22381 0.22947 1.17434 0.81411 0.74687 0.55773 0.91206 0.89124 0.82539 0.07784 0.19747 0.19629 1.17448 0.81402 0.77728 0.30863 0.89711 0.79481 0.83142 -0.04696 0.02076 0.10899 1.17442 0.81414 0.75688 0.50998 0.90849 0.88145 0.81144 -0.00562 0.11925 0.21013 1.17433 0.81417 0.74459 0.54581 0.91917 0.87818 0.83653 0.17321 0.11695 0.20622 1.17469 0.81393 0.81337 0.24405 0.78544 0.79081 0.84306 0.14678 0.08180 0.14042 0.50913 0.21680 0.50620 0.20282 0.51317 0.22657 0.51577 0.25831 0.51304 0.26479 0.47443 0.16000 0.48489 0.16084 0.46985 0.14189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.443417 -0.435155 -0.403170 -0.233335 0.405079 -0.263965 -0.509601 -0.393337 0.319475 -0.180569 -0.409159 0.165659 0.274067 0.290979 0.260262 0.225921 0.222167 0.365572 0.354269 0.388259 0.00000 -6.60680355e-01 -8.10725481e-01 1.09572895e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6793 -2.0607 2.7851 3.8501 -55.2417 -69.0188 -72.0485 -5.9924 1.6371 -3.3277 10.1947 -3.5825 -6.6122 -5.9924 1.6371 -3.3277 -68.2464 13.9031 28.1558 3.8730 1.6544 24.0447 10.4637 -9.8997 6.6353 -11.4187 -1581.8094 -544.2412 -387.5847 -59.0487 -19.9094 126.6770 112.8899 3.7884 111.8678 -374.7045 -365.1519 -138.6561 -11.2924 -37.1905 11.3931 0 -609.8027641 4.932E-9 2.379E-5 7.5794971,-2.6634996,-4.9159975,-4.4552076,1.2171316,-2.4740653 C01 [X(C8H8O4)] -0.6606804 -0.8107255 1.095729 @ -0.000029316 -0.000029112 0.000013248 -0.000015460 0.000054485 -0.000021966 0.000011497 0.000013721 -0.000002291 0.000003753 0.000016610 -0.000002476 -0.000051034 0.000017682 0.000027173 0.000087511 0.000031472 -0.000055624 0.000018647 0.000002871 -0.000016217 -0.000010729 -0.000013750 0.000004260 0.000017698 -0.000075121 0.000037832 0.000015608 -0.000002107 0.000001498 -0.000012677 0.000021360 -0.000008585 -0.000028148 -0.000041214 0.000012624 -0.000007757 0.000003381 0.000000536 -0.000001790 -0.000002833 -0.000000267 -0.000000476 0.000005846 0.000000492 -0.000000790 -0.000000957 -0.000001168 0.000001474 0.000000714 -0.000001786 0.000010638 0.000002151 0.000008866 -0.000006346 -0.000007766 -0.000000743 -0.000002302 0.000002567 0.000004595 160.08319999999998 AuxInfo=1/0/N:10,8,11,7,5,9,6,12,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20OOOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s5;s5;s5;s2s7;s8;s9s10;s3s4s6;s6;s7;s8;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000086957 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:10,8,11,7,5,9,6,12,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20OOOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s5;s5;s5;s2s7;s8;s9s10;s3s4s6;s6;s7;s8;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14996.inp" -scrdir="/scratch/" chk=000086957-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 000086957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000099 0.000036 0.054551 0.020177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.717689e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.4533290962 136 320 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:10,8,11,7,5,9,6,12,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20OOOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s5;s5;s5;s2s7;s8;s9s10;s3s4s6;s6;s7;s8;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.967276 0.000000 3.635023 6.693954 0.000000 2.750405 6.241212 2.325866 0.000000 2.500800 3.693915 3.132821 3.379192 0.000000 1.452808 4.940159 2.439129 2.461507 1.544041 0.000000 2.801222 2.396251 4.432740 4.117508 1.408584 2.545926 0.000000 3.818625 4.225732 3.128275 4.131525 1.419584 2.575694 2.452534 0.000000 4.212939 1.405914 5.423329 5.297615 2.438412 3.848079 1.413362 2.821298 0.000000 4.942704 3.745489 4.429363 5.309790 2.445262 3.866989 2.824755 1.410766 2.436490 0.000000 5.115361 2.475640 5.435679 5.816183 2.834171 4.378056 2.459966 2.455535 1.414870 1.413247 0.000000 2.424808 5.890945 1.388391 1.251640 2.526460 1.536562 3.588100 3.133035 4.769655 4.440354 5.129348 0.000000 2.064672 5.616189 2.574528 3.239018 2.176531 1.103965 3.273564 2.846865 4.480046 4.178420 4.855879 2.160248 0.000000 2.398091 2.602238 4.909054 4.135836 2.177554 2.744540 1.092643 3.445707 2.175004 3.916981 3.445934 3.828558 3.519479 0.000000 4.200342 5.320108 2.539957 4.132482 2.185680 2.784118 3.443886 1.094524 3.915818 2.178154 3.446335 3.012946 2.785017 4.351044 0.000000 5.929507 4.640306 4.891080 6.072715 3.438816 4.747426 3.920222 2.173984 3.428748 1.095477 2.171937 5.165708 4.936067 5.012373 2.506635 0.000000 6.180318 2.744757 6.442490 6.842758 3.931954 5.475824 3.455892 3.449804 2.188726 2.184357 1.097784 6.192313 5.932518 4.353561 4.352467 2.506130 0.000000 0.996469 5.155181 3.736256 2.217709 2.950220 1.998431 3.127493 4.255346 4.496558 5.337699 5.449860 2.371777 2.826629 2.631806 4.644633 6.328853 6.492298 0.000000 5.912671 0.989410 7.374440 7.061770 4.420195 5.774207 3.240114 4.702348 1.987228 3.938067 2.538015 6.679668 6.408679 3.574784 5.783060 4.662604 2.384308 6.108471 0.000000 4.363014 7.381885 0.996097 2.422512 3.973524 3.308324 5.198645 3.912172 6.141432 5.107460 6.116010 1.966773 3.529536 5.647583 3.299084 5.481507 7.077734 4.279756 8.040893 0.000000 C8H8O4 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 0 160.08319999999998 AuxInfo=1/0/N:10,8,11,7,5,9,6,12,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20OOOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s5;s5;s5;s2s7;s8;s9s10;s3s4s6;s6;s7;s8;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.6687497 0.5887988 0.4813413 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= 3916 NPrTT= 20376 LenC2= 3668 LenP2D= 13042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.547017633738 -609.499316504520 0.047701129218 -609.707617994085 -0.208301489565 -609.634999412894 0.072618581191 -609.777627381995 -0.142627969101 -609.802225853936 -0.024598471941 -609.802630133020 -0.000404279084 -609.802721649507 -0.000091516487 -609.802726022240 -0.000004372733 -609.802727046174 -0.000001023934 -609.802759268262 -0.000032222088 -609.802759362187 -0.000000093926 -609.802759349280 0.000000012907 -609.802759387481 -0.000000038201 -609.802759393366 -0.000000005885 -609.802759393582 -0.000000000215 -609.802759393618 -0.000000000037 -609.802759393622 -0.000000000004 -609.802759394 18 6.070256676469e+02 -2.775047894476e+03 8.847661383391e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 2.20D+02 7.40D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 5.95D+01 1.34D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 2.76D-01 8.55D-02. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 2.17D-04 1.62D-03. 47 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 5.17D-08 2.11D-05. 7 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 3.97D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 8.91D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.103 -2.351 106.809 5.117 -4.862 57.346 214.506 -9.300 229.262 16.907 -22.467 100.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT640.800S 2017-06-16T17:52:19.000+02:00 -18.83716 -18.79607 -18.79300 -18.77172 -10.05979 -9.98526 -9.97365 -9.92824 -9.91641 -9.91478 -9.90646 -9.90557 -1.04430 -0.97388 -0.96836 -0.94254 -0.78496 -0.71690 -0.68141 -0.65934 -0.58837 -0.55775 -0.55163 -0.49656 -0.49563 -0.45119 -0.44955 -0.43180 -0.42109 -0.41312 -0.38681 -0.37627 -0.36678 -0.35829 -0.33856 -0.32941 -0.30628 -0.30010 -0.29829 -0.29099 -0.26483 -0.23733 -0.22987 -0.20202 -0.07558 -0.04102 -0.03387 0.01640 0.02971 0.04551 0.08763 0.09234 0.11508 0.12151 0.12900 0.14797 0.16062 0.16626 0.17784 0.18300 0.20535 0.22121 0.22745 0.24821 0.26184 0.26823 0.28308 0.29763 0.31346 0.32013 0.33111 0.34880 0.35482 0.36603 0.37713 0.38805 0.38845 0.40376 0.41121 0.42165 0.42835 0.45349 0.45920 0.48206 0.49459 0.50142 0.51900 0.53296 0.57052 0.59975 0.61544 0.62696 0.64887 0.66843 0.69685 0.70529 0.71142 0.72126 0.76031 0.76202 0.79245 0.81382 0.84005 0.85841 0.89169 0.90021 0.91897 0.93059 0.95938 0.97241 1.00938 1.03796 1.05889 1.07766 1.11141 1.15397 1.23930 1.27003 1.30125 1.44889 1.57600 1.65364 1.68988 1.73184 22.25386 22.40794 22.52900 22.54966 22.59827 22.64295 22.69044 22.77266 41.42682 41.49423 41.51134 41.51678 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 O O O O C C C C C C C C H H H H H H H H -0.443368 -0.435136 -0.403151 -0.233286 0.405131 -0.264100 -0.509510 -0.393393 0.319430 -0.180553 -0.409101 0.165588 0.274095 0.290943 0.260244 0.225909 0.222139 0.365587 0.354266 0.388265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.077781 -0.080870 -0.014886 -0.233286 0.405131 0.009995 -0.218567 -0.133148 0.319430 0.045356 -0.186961 0.165588 0.00000 3.87129726e-01 1.41786682e+00 3.66608732e-01 1.25102877e+02 -2.35095240e+00 1.06809294e+02 5.11740048e+00 -4.86238671e+00 5.73463167e+01 -7.0442 -4.5888 0.0009 0.0009 0.0010 5.4014 24.6857 62.2288 111.9383 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 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