Gaussian 09 GINC-KIMIK2075 CBGUSER 000178743 EM64L-G09RevD.01 13-Sep-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 154.10179999999997 0 1 AuxInfo=1/0/N:8,9,11,7,12,4,5,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OONCC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s3;s3;s2s6;s7;s10s11;s4;s4;s7;s8;s8;s8;s9;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21355.inp" -scrdir="/scratch/" chk=000178743.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 000178743 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 6 24 10 25 4 8 9 5 13 14 6 7 10 11 15 16 17 18 19 20 21 12 12 22 23 1.3637 0.971 1.3624 0.973 1.4625 1.4625 1.4622 1.4948 1.0975 1.0951 1.3942 1.3941 1.3948 1.3948 1.0869 1.0971 1.094 1.0967 1.0958 1.0962 1.0958 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|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 6 10 4 4 8 3 3 3 5 5 13 4 4 6 1 1 5 5 5 11 3 3 3 16 16 17 3 3 3 19 19 20 2 2 6 7 7 12 10 10 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 24 25 8 9 9 5 13 14 13 14 14 6 7 7 5 10 10 11 15 15 16 17 18 17 18 18 19 20 21 20 21 21 6 12 12 12 22 22 11 23 23 109.334 108.3062 110.4497 110.4619 110.4653 109.242 110.4457 108.8692 107.8726 113.14 107.2509 120.7279 119.1599 120.1122 120.2533 119.8094 119.9373 119.9417 121.6712 118.3758 109.8991 113.6494 112.1168 104.9397 107.4104 108.4085 110.5681 112.3008 110.5657 108.3174 106.5357 108.3458 120.6121 119.3796 120.0083 120.0039 120.0131 119.9824 119.9966 120.3712 119.6322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 24 24 25 25 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 13 13 14 14 4 4 7 7 4 4 6 6 1 1 5 5 5 5 15 15 2 2 6 6 7 7 22 22 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 6 6 10 10 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 6 12 5 13 14 5 13 14 16 17 18 16 17 18 19 20 21 19 20 21 6 7 6 7 6 7 1 10 1 10 11 15 11 15 2 12 2 12 12 22 12 22 11 23 11 23 10 23 10 23 36.74 -143.2524 0.0211 -179.9844 -59.9929 -178.4857 64.0056 177.4989 59.0061 -58.5026 -175.9401 66.8131 -56.5603 -53.4339 -170.6807 65.9459 -176.9019 61.9858 -59.1613 60.5991 -60.5133 178.3397 134.9955 -45.0078 -104.9179 75.0788 13.5498 -166.4535 0.0059 179.9983 -179.9907 0.0016 179.9879 -1.2547 -0.0154 178.742 -0.0058 179.9997 -179.9983 0.0072 0.0202 179.7198 -178.7778 0.9218 -179.997 0.0678 -0.0024 -179.9376 -0.0113 179.9244 -179.711 0.2247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4614 LenP2D= 16100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.80D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00464 0.00543 0.00866 0.00970 0.01636 0.01925 0.02150 0.02157 0.02160 0.02162 0.02173 0.02180 0.02198 0.02250 0.02478 0.04917 0.06536 0.07083 0.07146 0.07511 0.07552 0.10333 0.13562 0.14756 0.15702 0.15999 0.16000 0.16009 0.16015 0.16032 0.16082 0.16135 0.16524 0.16744 0.18581 0.18711 0.22064 0.22389 0.23937 0.24376 0.25051 0.25276 0.27206 0.33260 0.33974 0.34035 0.34087 0.34138 0.34168 0.34211 0.34481 0.34900 0.35174 0.35244 0.35345 0.36003 0.36786 0.37720 0.42669 0.42923 0.46390 0.46551 0.47363 0.47768 0.50733 0.52809 0.53121 0.55210 RFO step: Lambda=-4.14376626D-08. 1 2 3 0.00179518 0.00000146 0.00000000 0.00000087 0.00000008 0.00000008 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.68468 1.86949 2.64514 1.87832 2.78803 2.79095 2.78838 2.88362 2.09474 2.13942 2.66940 2.68357 2.68635 2.66583 2.06853 2.08637 2.08365 2.11662 2.08670 2.11671 2.08768 2.65661 2.67471 2.06933 2.06705 1.94124 1.89257 1.97387 1.96250 1.96446 1.97543 1.87504 1.93038 1.90771 1.92896 1.84046 2.12238 2.10312 2.05707 2.18830 1.97428 2.12059 2.10942 2.05564 2.11799 1.91218 1.91499 1.96915 1.88876 1.88691 1.88998 1.91054 1.98029 1.91723 1.88040 1.88567 1.88713 2.09019 2.09901 2.09398 2.10689 2.09242 2.08388 2.07841 2.07591 2.12887 -0.09531 3.05083 -0.00322 3.13945 -1.14434 3.03123 1.03101 2.88998 0.78237 -1.21785 3.04149 0.97026 -1.13865 -0.99384 -3.06507 1.10920 -3.05044 1.13178 -0.98262 0.97899 -1.12197 3.04682 2.49409 -0.68613 -1.70011 1.40285 0.31797 -2.86226 -0.02950 3.10719 -3.13344 0.00325 -3.10567 0.05341 -0.00129 -3.12539 -0.00855 3.13197 3.13739 -0.00528 0.00135 -3.14154 3.12482 -0.01807 -3.13750 0.00253 0.00517 -3.13798 -0.00328 3.13992 3.13961 -0.00038 -0.00006 0.00000 0.00001 0.00001 -0.00006 -0.00005 -0.00004 0.00002 0.00000 0.00003 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00002 -0.00008 -0.00002 -0.00023 -0.00019 -0.00014 0.00011 0.00002 0.00006 0.00007 -0.00005 -0.00002 0.00005 0.00000 0.00004 0.00002 0.00002 0.00003 0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00005 0.00014 0.00020 0.00024 0.00010 0.00011 0.00007 0.00008 -0.00008 -0.00014 -0.00004 -0.00016 0.00010 0.00006 -0.00002 0.00003 -0.00001 -0.00006 0.00005 0.00001 0.00009 0.00011 0.00005 -0.00013 -0.00010 -0.00005 0.00009 0.00004 0.00013 -0.00011 -0.00009 -0.00007 0.00003 0.00001 -0.00005 0.00001 0.00004 -0.00004 0.00005 0.00004 -0.00009 -0.00001 0.00010 0.00008 0.00010 -0.00013 -0.00014 -0.00017 -0.00065 -0.00067 -0.00070 -0.00112 -0.00109 -0.00114 -0.00052 -0.00049 -0.00055 0.00048 0.00053 0.00050 -0.00009 -0.00004 -0.00007 0.00196 0.00188 0.00206 0.00198 0.00189 0.00181 -0.00003 -0.00015 0.00005 -0.00007 0.00023 -0.00013 0.00014 -0.00021 -0.00005 -0.00006 0.00006 0.00004 -0.00019 -0.00003 0.00017 0.00033 -0.00010 -0.00008 -0.00008 -0.00007 0.00016 0.00014 0.00000 -0.00002 -0.00005 0.00001 0.00004 0.00002 -0.00008 -0.00005 -0.00008 0.00003 -0.00001 0.00005 0.00003 -0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00001 0.00014 -0.00009 0.00005 0.00008 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00004 0.00001 -0.00009 0.00006 0.00002 0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00008 -0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00001 0.00006 0.00000 0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00006 0.00007 0.00012 0.00016 0.00014 -0.00002 -0.00020 -0.00020 -0.00024 -0.00031 -0.00030 -0.00035 0.00002 -0.00006 0.00001 0.00018 0.00009 0.00017 0.00025 0.00027 0.00029 0.00012 0.00014 0.00016 0.00042 0.00035 0.00043 0.00037 0.00041 0.00035 -0.00007 -0.00011 0.00000 -0.00005 -0.00017 0.00007 -0.00024 0.00000 -0.00009 0.00007 -0.00005 0.00011 0.00046 0.00015 0.00022 -0.00010 0.00027 0.00011 0.00011 -0.00004 -0.00039 -0.00023 -0.00008 0.00008 -0.00014 -0.00002 -0.00004 0.00000 -0.00030 -0.00024 -0.00022 0.00014 0.00001 0.00012 0.00010 -0.00011 0.00000 0.00007 0.00000 0.00003 0.00001 0.00006 0.00003 0.00008 0.00001 0.00005 -0.00005 0.00000 0.00001 0.00019 0.00005 0.00025 0.00032 0.00009 0.00010 0.00009 0.00011 -0.00009 -0.00019 -0.00003 -0.00025 0.00017 0.00008 0.00001 0.00006 -0.00007 -0.00003 0.00003 0.00000 0.00011 0.00007 0.00005 -0.00004 -0.00012 -0.00008 0.00008 0.00004 0.00009 -0.00013 -0.00003 -0.00007 0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00011 0.00026 0.00022 0.00008 -0.00033 -0.00034 -0.00042 -0.00096 -0.00097 -0.00105 -0.00109 -0.00114 -0.00113 -0.00034 -0.00039 -0.00038 0.00073 0.00081 0.00080 0.00002 0.00010 0.00009 0.00238 0.00223 0.00250 0.00235 0.00230 0.00215 -0.00010 -0.00026 0.00004 -0.00011 0.00006 -0.00006 -0.00009 -0.00021 -0.00013 0.00001 0.00001 0.00015 0.00027 0.00012 0.00039 0.00024 0.00017 0.00003 0.00003 -0.00011 -0.00023 -0.00009 -0.00008 0.00006 2.68454 1.86947 2.64510 1.87832 2.78773 2.79071 2.78817 2.88376 2.09476 2.13953 2.66949 2.68346 2.68635 2.66590 2.06853 2.08641 2.08365 2.11669 2.08673 2.11679 2.08768 2.65666 2.67466 2.06934 2.06705 1.94142 1.89263 1.97411 1.96282 1.96455 1.97552 1.87513 1.93049 1.90762 1.92877 1.84043 2.12212 2.10329 2.05715 2.18831 1.97434 2.12052 2.10939 2.05567 2.11799 1.91228 1.91506 1.96920 1.88871 1.88680 1.88990 1.91061 1.98033 1.91732 1.88027 1.88565 1.88706 2.09023 2.09897 2.09398 2.10688 2.09244 2.08387 2.07844 2.07589 2.12885 -0.09519 3.05109 -0.00300 3.13953 -1.14468 3.03089 1.03059 2.88902 0.78140 -1.21890 3.04040 0.96912 -1.13978 -0.99418 -3.06546 1.10882 -3.04971 1.13258 -0.98182 0.97902 -1.12187 3.04691 2.49647 -0.68390 -1.69761 1.40520 0.32027 -2.86011 -0.02960 3.10693 -3.13340 0.00314 -3.10561 0.05336 -0.00138 -3.12560 -0.00868 3.13198 3.13740 -0.00513 0.00162 -3.14143 3.12521 -0.01783 -3.13733 0.00256 0.00520 -3.13809 -0.00351 3.13983 3.13952 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.005645 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.439788e-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 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 6 24 10 25 4 8 9 5 13 14 6 7 10 11 15 16 17 18 19 20 21 12 12 22 23 1.4207 0.9893 1.3997 0.994 1.4754 1.4769 1.4755 1.5259 1.1085 1.1321 1.4126 1.4201 1.4216 1.4107 1.0946 1.1041 1.1026 1.1201 1.1042 1.1201 1.1048 1.4058 1.4154 1.095 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 4 4 8 3 3 3 5 5 13 4 4 6 1 1 5 5 5 11 3 3 3 16 16 17 3 3 3 19 19 20 2 2 6 7 7 12 10 10 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 24 24 25 25 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 13 13 14 14 4 4 7 7 4 4 6 6 1 1 5 5 5 5 15 15 2 2 6 6 7 7 22 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 6 6 10 10 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 6 12 5 13 14 5 13 14 16 17 18 16 17 18 19 20 21 19 20 21 6 7 6 7 6 7 1 10 1 10 11 15 11 15 2 12 2 12 12 22 12 22 11 23 11 23 10 23 10 -5.4606 174.7998 -0.1847 179.8772 -65.5661 173.6769 59.0724 165.5836 44.8266 -69.7779 174.2648 55.5921 -65.2399 -56.9427 -175.6155 63.5526 -174.7772 64.8461 -56.2998 56.0923 -64.2844 174.5697 142.9009 -39.3125 -97.4091 80.3775 18.2182 -163.9952 -1.6901 178.029 -179.5329 0.1862 -177.9417 3.0604 -0.074 -179.0718 -0.4896 179.4486 179.7594 -0.3023 0.0774 -179.9972 179.0392 -1.0354 -179.7657 0.1448 0.2963 -179.7931 -0.1881 179.9042 179.8862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:8,9,11,7,12,4,5,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OONCC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s3;s3;s2s6;s7;s10s11;s4;s4;s7;s8;s8;s8;s9;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766508 0.000000 4.050100 5.911362 0.000000 2.847063 4.906725 1.462481 0.000000 2.391525 3.663371 2.411238 1.494770 0.000000 1.363714 2.395175 3.593663 2.511550 1.394214 0.000000 3.662737 4.152044 2.840108 2.491721 1.394126 2.416137 0.000000 4.115760 5.732845 1.462490 2.402561 2.831368 3.691072 3.231503 0.000000 4.986061 7.174680 1.462238 2.402531 3.716735 4.811489 4.230061 2.402588 0.000000 2.386704 1.362375 4.719873 3.789959 2.414600 1.394809 2.789722 4.654553 6.048558 0.000000 4.153471 3.654836 4.174787 3.776849 2.414562 2.789763 1.394789 4.299116 5.597132 2.415923 0.000000 3.659501 2.380337 4.953313 4.282845 2.788166 2.415968 2.416006 4.908638 6.377686 1.394795 1.394920 0.000000 3.411339 5.426290 2.113011 1.097529 2.108527 3.105463 2.867567 3.362667 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3.716378 3.046246 2.900326 1.787705 0.000000 4.446092 6.330989 2.172367 2.816830 3.551882 4.252406 4.257595 1.120069 2.794088 5.381030 5.374621 5.868404 3.769794 2.620662 4.242108 1.800663 1.801498 0.000000 6.301660 8.245424 2.117196 3.400513 4.598859 5.841766 4.859273 2.677342 1.104236 7.030186 6.223468 7.197357 3.573829 3.817740 4.208572 2.431699 3.668500 3.111484 0.000000 5.310693 7.631983 2.178991 2.810361 4.280626 5.243010 5.044226 2.808941 1.120116 6.599436 6.429712 7.110636 2.966186 2.710209 4.743791 3.138093 3.823725 2.685194 1.796580 0.000000 5.598328 7.642517 2.122429 2.682110 4.018112 5.213874 4.450800 3.406559 1.104752 6.461967 5.848830 6.733100 2.309185 3.177140 3.932133 3.672257 4.226016 3.816352 1.787576 1.801398 0.000000 5.312708 4.601891 4.992626 4.731643 3.451111 3.899149 2.174551 5.233971 6.313605 3.422518 1.095044 2.173490 5.083303 5.610817 2.525969 5.684284 4.444285 6.111718 6.690081 7.140187 6.417268 0.000000 4.530609 2.652565 6.228281 5.481106 3.955718 3.433398 3.457558 6.315235 7.635431 2.158941 2.199891 1.093834 5.918336 5.979612 4.375897 7.044358 5.397901 6.863449 8.243160 8.199207 7.803084 2.532285 0.000000 0.989290 3.660610 3.853452 2.588566 2.608690 2.003655 4.006039 4.144807 4.676313 3.228393 4.732052 4.435271 3.071773 1.862611 4.732396 5.245097 4.043795 3.887613 5.667924 4.499787 4.957182 5.816653 5.365712 0.000000 2.113875 0.993964 6.095351 4.881452 3.846149 2.437143 4.621727 6.161961 7.278100 1.956339 4.388207 3.243825 5.352178 4.658920 5.693286 7.202357 5.528808 6.137666 8.169476 7.352419 7.520576 5.361297 3.613771 3.073791 0.000000 1.7660087 0.5496152 0.4622822 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4584 LenP2D= 15901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.17D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.957441158213 -555.019236974399 -0.061795816186 -555.170828984374 -0.151592009975 -555.185316256525 -0.014487272151 -555.194713076400 -0.009396819875 -555.195592566551 -0.000879490151 -555.195612355012 -0.000019788461 -555.195617725718 -0.000005370707 -555.195622090286 -0.000004364568 -555.195622079869 0.000000010417 -555.195622253535 -0.000000173666 -555.195622295107 -0.000000041572 -555.195622299070 -0.000000003963 -555.195622299266 -0.000000000196 -555.195622299293 -0.000000000027 -555.195622299298 -0.000000000005 -555.195622299 16 5.534115569964e+02 -2.732271529699e+03 9.054924695316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08962482e+00 -6.18926817e-01 -4.43964089e-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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017857750 -0.039418761 0.007862323 0.026191264 -0.004948982 0.005972776 -0.006862199 0.007093530 -0.001662594 -0.000708566 0.011498982 -0.005311622 -0.003673675 0.000709003 -0.002183084 -0.011218749 0.033048189 -0.004673012 -0.000210799 0.015429528 -0.005822703 -0.005754763 0.009970274 0.011612031 -0.005396559 0.009584960 -0.004490782 -0.000468155 0.010996026 0.002077041 0.001070338 0.006272614 0.000195810 0.009534083 0.008122801 0.003098512 -0.007495890 0.001013346 -0.006367528 0.002077461 -0.017974258 0.002787349 -0.007762842 -0.002213537 0.000347794 -0.006261912 0.001709583 0.000792707 0.006743710 0.000826833 -0.004387760 0.001528794 -0.013538085 0.005283505 -0.002919300 0.002630579 0.004242009 -0.003624377 -0.014565481 0.003247493 0.000627242 -0.000112067 -0.006623470 0.001377783 0.005856166 0.000140458 0.006315176 -0.002062560 0.001254212 -0.009547471 -0.010608908 -0.007136435 -0.001418345 -0.019319776 -0.000255028 0.039418761 0.009701411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.213862855569 -555.213908315188 -0.000045459619 -555.213908060469 0.000000254720 -555.213908508506 -0.000000448038 -555.213908542816 -0.000000034310 -555.213908548604 -0.000000005788 -555.213908548863 -0.000000000259 -555.213908548885 -0.000000000022 -555.213908548883 0.000000000003 -555.213908549 9 5.524924411123e+02 -2.696162617922e+03 8.879958276607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 V V V V V V V V V -18.803297 -18.780476 -14.002328 -9.964420 -9.959709 -9.942859 -9.919658 -9.916773 -9.913556 -9.898569 -9.898156 -9.893786 -0.983055 -0.953353 -0.849458 -0.771671 -0.698321 -0.666110 -0.644266 -0.636142 -0.572179 -0.552824 -0.525982 -0.491992 -0.483289 -0.433383 -0.427608 -0.423887 -0.404517 -0.400026 -0.375300 -0.365361 -0.355945 -0.349814 -0.342650 -0.334378 -0.328460 -0.323713 -0.308454 -0.305278 -0.291102 -0.276769 -0.206841 -0.181973 -0.173122 -0.030809 -0.018350 0.006989 0.064487 0.075371 0.093555 0.105109 0.107450 0.112734 0.129906 0.139494 0.144735 0.152998 0.156342 0.160281 0.168856 0.174150 0.183502 0.190997 0.195757 0.214628 0.229319 0.230835 0.244419 0.251391 0.262120 0.272153 0.288735 0.297360 0.304562 0.318747 0.326011 0.337199 0.352820 0.363132 0.365209 0.371997 0.383080 0.397291 0.402562 0.408478 0.413140 0.423309 0.434324 0.456748 0.479537 0.488177 0.516342 0.530477 0.544313 0.554664 0.578493 0.629292 0.643999 0.658676 0.664900 0.688188 0.713578 0.748487 0.761503 0.789073 0.797085 0.838994 0.875658 0.901453 0.907179 0.923811 0.940048 0.967908 0.985495 0.994947 1.003493 1.035216 1.041199 1.090336 1.099207 1.113971 1.131187 1.137237 1.170775 1.171076 1.186492 1.245883 1.260516 1.342272 1.457260 1.473874 1.699866 1.756364 22.299101 22.525628 22.554871 22.583301 22.588989 22.629423 22.662728 22.690871 22.785925 31.508707 41.507472 41.535195 29.117340 29.117002 22.050017 15.955022 15.955565 15.957853 15.957645 15.954695 15.957618 15.955682 15.955278 15.954737 2.493745 2.673664 1.749799 1.595616 1.606282 1.810308 1.424933 1.581276 1.590177 1.635670 1.601182 1.514117 1.633588 1.236747 1.286228 1.282861 1.372258 1.237817 1.280022 1.292743 1.159647 1.803771 1.261441 1.289194 1.240130 1.740131 1.819038 1.922804 1.952712 1.383782 1.437952 1.787251 1.660881 1.534105 1.640068 1.625168 1.370695 1.654621 1.437020 1.325258 1.621741 1.588455 1.398467 1.356225 1.251077 1.284855 0.983862 1.525497 1.345002 1.193751 2.104183 1.294910 1.648457 1.491730 1.431521 1.327617 1.618420 1.280830 1.226961 1.369214 1.396929 1.274102 1.854636 1.230092 1.704574 1.506934 1.471201 2.309578 1.835794 2.303422 2.064792 2.038063 2.012101 2.059875 1.816857 1.900919 2.071586 1.698064 1.927116 1.988802 2.087197 2.008068 2.251944 2.157044 2.186018 3.269826 1.862170 2.322792 2.561444 2.355786 2.829728 2.626469 2.586999 2.476180 2.375882 3.013643 3.054923 2.962155 2.883195 2.878227 2.974369 2.970597 2.750775 2.736785 2.668902 2.720049 2.759121 2.631697 2.723857 2.720495 2.599017 2.824389 2.712587 2.631698 2.947897 2.573428 2.646588 3.105568 2.928755 3.668320 5.001047 5.118484 57.406864 57.387783 57.407942 57.408409 57.397021 57.400508 57.393472 57.397134 57.382997 80.072819 105.846041 105.844737 5.524924411123D+02 PT1498.900S 2017-09-13T06:12:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C H H H H H H H H H H H H H -0.445852 -0.419894 -0.059450 -0.506522 0.327195 -0.104376 -0.359874 -0.650003 -0.638819 0.167595 -0.211505 -0.357056 0.246191 0.168088 0.274100 0.224589 0.266838 0.194476 0.235621 0.188566 0.229287 0.231684 0.253346 0.372155 0.373620 0.00000 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-0.01506 -0.07923 0.00080 -0.00070 0.00186 0.01233 -0.01208 0.00438 -0.29581 0.41387 -0.70136 0.51243 0.10615 -0.51252 -0.64051 -0.41959 -0.43940 -0.10670 -0.23618 0.15032 0.13592 -0.51336 -0.15280 -0.56701 0.31580 -0.11924 -0.01183 -0.22626 0.40179 0.06968 0.12138 0.20177 -0.28474 -0.14590 -0.03440 -0.20702 -0.20679 0.26416 -0.02161 -0.14284 0.00124 -0.26508 0.01108 -0.06249 0.15171 -0.00178 0.39864 0.23592 0.02609 0.27014 -0.15271 0.34523 0.20814 0.07791 0.08303 0.06819 -0.04851 -0.18014 0.03687 -0.13236 -0.13145 -0.06528 -0.56644 0.27087 -0.30950 0.01263 0.32328 -0.39086 -0.18302 -1.62579 0.45811 0.09770 -0.48518 -0.40456 0.14377 0.79218 0.23297 0.12278 0.27706 0.05248 0.32687 -1.31882 -0.57767 -0.18678 0.17859 0.21851 0.07283 0.29041 -0.12850 -0.33260 -0.28834 -0.13422 -0.13406 0.40402 0.28677 -0.00033 -0.01180 -0.02181 -0.00958 0.00668 -0.02827 0.03325 0.02696 0.01258 -0.00055 0.00608 -0.00773 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 N 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13226 0.85953 0.93977 0.90160 1.11810 1.01914 1.32629 0.35159 0.29017 0.54139 1.13230 0.85945 0.94779 0.90013 1.13115 1.01763 1.30768 0.38997 0.22726 0.52690 1.15939 0.83095 0.83341 0.72268 0.89658 1.19885 0.91568 0.06816 0.41139 0.05044 1.17433 0.81414 0.72773 0.67823 0.84627 0.87398 0.91467 0.05315 0.17530 0.19593 1.17432 0.81399 0.74700 0.38471 0.88080 0.91581 0.80948 -0.17824 -0.18683 0.24689 1.17436 0.81391 0.75840 0.38739 0.95524 0.73486 0.86457 0.12874 0.05343 0.22472 1.17435 0.81405 0.74759 0.56156 0.93806 0.90559 0.77805 0.12191 0.09659 0.24468 1.17429 0.81435 0.73271 0.69776 0.96064 0.93184 0.78588 0.23136 0.21560 0.08203 1.17430 0.81433 0.73459 0.68533 0.81859 0.92604 0.93028 0.11079 0.20841 0.21052 1.17440 0.81397 0.77058 0.31525 0.81240 0.90549 0.83171 0.05670 -0.05665 0.20556 1.17439 0.81417 0.75190 0.51743 0.90532 0.93601 0.76943 -0.05006 0.14311 0.25019 1.17434 0.81413 0.74875 0.54701 0.94188 0.89557 0.79167 0.12557 0.06029 0.25184 0.51173 0.24348 0.51287 0.34720 0.51165 0.22124 0.51322 0.26067 0.51141 0.23029 0.50850 0.30650 0.51271 0.25895 0.50887 0.30391 0.51325 0.25852 0.51603 0.25847 0.51125 0.23772 0.47704 0.16782 0.47258 0.14484 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.479836 -0.440242 -0.087545 -0.453723 0.392071 -0.095611 -0.382430 -0.626439 -0.613168 0.170601 -0.211898 -0.351041 0.244786 0.139931 0.267107 0.226102 0.258297 0.185009 0.228335 0.187218 0.228230 0.225499 0.251031 0.355136 0.382581 0.00000 -1.47917444e+00 -5.77800796e-01 -4.36757380e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7597 -1.4686 -0.0111 4.0364 -73.9995 -65.5409 -73.6283 3.9725 0.2449 1.1455 -2.9432 5.5153 -2.5721 3.9725 0.2449 1.1455 -30.0551 -3.6653 1.6044 16.8718 5.0553 1.5899 -3.7128 -1.4481 1.1415 -1.4807 -2367.3360 -585.9321 -251.7412 -1.1945 31.7296 -6.3631 -11.9739 46.5408 -8.3596 -460.2183 -428.5463 -163.7866 6.1301 16.4275 -11.7050 0 -555.2139085 6.824E-9 3.01E-5 -2.1882131,4.1005015,-1.9122885,2.9534496,0.1820518,0.8516197 C01 [X(C9H13N1O2)] -1.4791744 -0.5778008 -0.0043676 @ -0.000011023 0.000072859 0.000005258 0.000006937 0.000006392 0.000005682 0.000012128 -0.000075284 0.000010737 -0.000071483 0.000066577 0.000018000 0.000009368 0.000092550 0.000009585 0.000013804 -0.000119082 0.000000518 -0.000025595 -0.000051444 -0.000005102 0.000002116 0.000042245 -0.000075530 0.000056703 0.000056769 0.000013784 -0.000005790 -0.000007282 -0.000015410 0.000030219 0.000005465 0.000018278 -0.000013252 0.000026605 -0.000012241 0.000004551 -0.000002318 -0.000001188 0.000008484 -0.000032768 0.000002848 0.000001750 0.000006328 0.000000375 -0.000003017 -0.000005763 0.000009098 0.000004383 -0.000009164 0.000003914 -0.000004102 -0.000022172 0.000013605 -0.000008713 -0.000001961 0.000003270 -0.000012830 -0.000019656 0.000005429 -0.000005628 -0.000004559 -0.000000725 -0.000000147 0.000000523 0.000006373 0.000004997 -0.000005862 0.000001239 0.000007190 -0.000009668 -0.000009815 -0.000001049 -0.000009327 -0.000007981 154.10179999999997 AuxInfo=1/0/N:8,9,11,7,12,4,5,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OONCC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s3;s3;s2s6;s7;s10s11;s4;s4;s7;s8;s8;s8;s9;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000178743 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:8,9,11,7,12,4,5,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OONCC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s3;s3;s2s6;s7;s10s11;s4;s4;s7;s8;s8;s8;s9;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22043.inp" -scrdir="/scratch/" chk=000178743-Freq.chk nprocshared=4 mem=3GB #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 000178743 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000144 0.000038 0.022983 0.008742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.736851e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.4604319457 146 340 146 45 45 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 25 25 25 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 0 154.10179999999997 AuxInfo=1/0/N:8,9,11,7,12,4,5,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OONCC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s3;s3;s2s6;s7;s10s11;s4;s4;s7;s8;s8;s8;s9;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675707 0.000000 4.332549 6.132276 0.000000 3.038314 5.005365 1.475362 0.000000 2.517465 3.741920 2.505551 1.525944 0.000000 1.420675 2.440374 3.740992 2.565743 1.412584 0.000000 3.772182 4.218994 2.960309 2.558274 1.420083 2.426306 0.000000 4.565996 6.194120 1.476910 2.463197 3.047607 4.028570 3.442117 0.000000 5.344421 7.415993 1.475550 2.452774 3.807828 4.983105 4.304973 2.455669 0.000000 2.371710 1.399747 4.915793 3.878001 2.472790 1.421555 2.819354 5.069539 6.249686 0.000000 4.218233 3.717313 4.336473 3.859168 2.462093 2.804110 1.410696 4.604849 5.709360 2.431892 0.000000 3.682937 2.432922 5.160693 4.387515 2.862089 2.448295 2.456246 5.315865 6.558463 1.405816 1.415394 0.000000 3.530213 5.483998 2.094110 1.108491 2.162314 3.130058 2.998690 3.393636 2.559863 4.382628 4.275623 4.847802 0.000000 2.606138 4.997471 2.152654 1.132130 2.195774 2.690753 3.479066 2.739757 2.814786 4.105589 4.649284 4.910116 1.783013 0.000000 4.665412 5.313287 2.636124 2.727467 2.159576 3.409729 1.094616 3.254218 3.833955 3.913762 2.189772 3.454895 3.040853 3.795869 0.000000 5.664202 7.175336 2.119439 3.408159 3.995673 5.058739 4.115747 1.104061 2.685676 6.012872 5.231953 6.092614 4.204648 3.766907 3.685750 0.000000 4.232207 5.444455 2.120388 2.687150 2.667784 3.503903 2.879806 1.102619 3.403935 4.320415 3.820056 4.459431 3.716377 3.046246 2.900326 1.787705 0.000000 4.446092 6.330989 2.172368 2.816831 3.551882 4.252407 4.257596 1.120070 2.794089 5.381031 5.374622 5.868404 3.769795 2.620662 4.242109 1.800663 1.801499 0.000000 6.301660 8.245424 2.117197 3.400513 4.598859 5.841766 4.859274 2.677342 1.104237 7.030186 6.223469 7.197357 3.573829 3.817740 4.208573 2.431699 3.668500 3.111485 0.000000 5.310693 7.631983 2.178991 2.810361 4.280626 5.243010 5.044227 2.808941 1.120115 6.599436 6.429712 7.110636 2.966186 2.710208 4.743791 3.138093 3.823725 2.685194 1.796580 0.000000 5.598328 7.642517 2.122431 2.682110 4.018113 5.213875 4.450801 3.406560 1.104753 6.461968 5.848831 6.733101 2.309186 3.177140 3.932134 3.672257 4.226016 3.816353 1.787576 1.801398 0.000000 5.312708 4.601890 4.992625 4.731643 3.451111 3.899149 2.174550 5.233971 6.313605 3.422517 1.095044 2.173489 5.083302 5.610817 2.525969 5.684284 4.444284 6.111718 6.690081 7.140186 6.417268 0.000000 4.530609 2.652564 6.228280 5.481106 3.955718 3.433397 3.457557 6.315234 7.635430 2.158940 2.199890 1.093834 5.918335 5.979612 4.375897 7.044357 5.397900 6.863449 8.243159 8.199207 7.803084 2.532285 0.000000 0.989289 3.660609 3.853453 2.588566 2.608690 2.003656 4.006040 4.144807 4.676313 3.228394 4.732053 4.435271 3.071773 1.862612 4.732396 5.245097 4.043795 3.887614 5.667925 4.499787 4.957182 5.816653 5.365712 0.000000 2.113876 0.993965 6.095351 4.881452 3.846149 2.437143 4.621727 6.161962 7.278101 1.956340 4.388207 3.243826 5.352178 4.658921 5.693287 7.202358 5.528808 6.137666 8.169476 7.352419 7.520577 5.361297 3.613770 3.073791 0.000000 C9H13NO2 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 0 154.10179999999997 AuxInfo=1/0/N:8,9,11,7,12,4,5,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OONCC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s3;s3;s2s6;s7;s10s11;s4;s4;s7;s8;s8;s8;s9;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7660084 0.5496152 0.4622822 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= 4851 NPrTT= 24601 LenC2= 4584 LenP2D= 15901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.17D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.994671932776 -555.042414268102 -0.047742335326 -555.186070401853 -0.143656133750 -555.202876957074 -0.016806555221 -555.212791320002 -0.009914362928 -555.213851269643 -0.001059949641 -555.213879461851 -0.000028192208 -555.213885998781 -0.000006536931 -555.213900799443 -0.000014800662 -555.213900782287 0.000000017156 -555.213900976511 -0.000000194224 -555.213901028633 -0.000000052123 -555.213901034478 -0.000000005845 -555.213901034670 -0.000000000192 -555.213901034705 -0.000000000035 -555.213901034704 0.000000000001 -555.213901035 16 5.524924849783e+02 -2.696162696720e+03 8.879958787610e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.39D+02 9.11D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 6.78D+01 1.95D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 2.77D-01 6.94D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 1.51D-04 1.23D-03. 42 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 1.66D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 1.25D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 6.06D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 348 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.104 -0.244 119.674 7.063 -0.601 68.824 246.334 -14.151 247.204 21.936 -4.719 105.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT865.300S 2017-09-13T06:15:46.000+02:00 -18.80329 -18.78048 -14.00232 -9.96442 -9.95971 -9.94286 -9.91966 -9.91677 -9.91356 -9.89857 -9.89816 -9.89379 -0.98305 -0.95335 -0.84945 -0.77167 -0.69832 -0.66611 -0.64427 -0.63614 -0.57218 -0.55282 -0.52598 -0.49199 -0.48329 -0.43338 -0.42761 -0.42389 -0.40452 -0.40003 -0.37530 -0.36536 -0.35595 -0.34981 -0.34265 -0.33438 -0.32846 -0.32371 -0.30845 -0.30528 -0.29110 -0.27677 -0.20684 -0.18197 -0.17312 -0.03081 -0.01835 0.00699 0.06449 0.07537 0.09356 0.10511 0.10745 0.11273 0.12990 0.13949 0.14473 0.15300 0.15633 0.16028 0.16886 0.17415 0.18350 0.19100 0.19576 0.21463 0.22933 0.23084 0.24441 0.25139 0.26212 0.27216 0.28875 0.29737 0.30456 0.31875 0.32601 0.33721 0.35282 0.36314 0.36521 0.37199 0.38308 0.39729 0.40256 0.40847 0.41315 0.42332 0.43434 0.45676 0.47954 0.48817 0.51635 0.53049 0.54431 0.55465 0.57849 0.62929 0.64399 0.65869 0.66491 0.68817 0.71358 0.74849 0.76151 0.78908 0.79708 0.83899 0.87566 0.90146 0.90718 0.92381 0.94005 0.96791 0.98549 0.99494 1.00349 1.03522 1.04120 1.09034 1.09920 1.11399 1.13119 1.13723 1.17078 1.17108 1.18650 1.24588 1.26052 1.34228 1.45727 1.47389 1.69988 1.75635 22.29910 22.52563 22.55487 22.58330 22.58899 22.62943 22.66273 22.69087 22.78593 31.50872 41.50748 41.53519 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.479834 -0.440226 -0.087483 -0.453694 0.391991 -0.095567 -0.382409 -0.626448 -0.613260 0.170585 -0.211875 -0.351084 0.244794 0.139923 0.267103 0.226103 0.258291 0.185001 0.228358 0.187242 0.228239 0.225487 0.251040 0.355132 0.382592 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 N C C C C C C C C C -0.124702 -0.057635 -0.087483 -0.068977 0.391991 -0.095567 -0.115306 0.042946 0.030579 0.170585 0.013612 -0.100044 0.00000 -1.46953441e+00 -6.01434349e-01 -2.39924879e-02 1.44103915e+02 -2.43572591e-01 1.19673816e+02 7.06250073e+00 -6.01061934e-01 6.88236616e+01 -13.9057 -8.5582 -0.0009 -0.0008 -0.0004 5.2361 24.5813 70.2355 100.0128 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2840 70.1918 99.9970 158.6771 225.7297 231.7066 244.2920 261.3528 288.5587 296.5687 311.6209 318.8221 345.1665 426.9715 470.6744 493.3815 514.3264 546.8090 552.9516 579.6699 706.9728 731.4452 784.2762 802.4108 821.7315 894.6413 924.6820 964.9613 982.2970 1036.1694 1038.7240 1056.8891 1089.3642 1126.1718 1133.5296 1165.3319 1172.3322 1179.6790 1205.0699 1257.9431 1263.5922 1286.8852 1330.7189 1360.8753 1412.8105 1417.3165 1439.0880 1452.6268 1459.7710 1464.7566 1472.4008 1476.0342 1478.7136 1485.6518 1611.7460 1628.3924 2705.6442 2850.5016 2864.1129 2990.3152 3021.7134 3034.5409 3081.3876 3095.3014 3138.4929 3158.9082 3175.9203 3519.9626 3559.9918 3.2933 2.9685 3.7389 5.2233 1.1614 1.1357 2.8826 3.2907 4.1697 3.5252 2.8047 1.3502 1.9129 2.4108 4.8918 1.2946 2.6755 5.4547 3.9167 5.5625 4.7569 3.8054 1.4690 4.8806 4.9549 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