Gaussian 09 GINC-KIMIK2019 CBGUSER 000241609 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 205.55419999999992 0 1 AuxInfo=1/0/N:13,12,10,8,14,11,6,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24ClOOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s1s9s10;s2;s3;s4s5;s8;s10;s5;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18788.inp" -scrdir="/scratch/" chk=000241609.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000241609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 12 12 12 13 13 13 14 11 7 12 9 13 14 6 14 17 7 8 10 9 15 11 11 16 18 19 20 21 22 23 24 1.711 1.3847 1.4474 1.372 1.4492 1.2146 1.4171 1.4125 1.0311 1.4311 1.4007 1.3921 1.4045 1.0857 1.4075 1.3973 1.0898 1.0987 1.094 1.094 1.0934 1.0995 1.0934 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 6 14 5 5 7 2 2 6 6 6 9 3 3 8 7 7 11 1 1 9 2 2 2 18 18 19 3 3 3 21 21 22 4 4 5 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 13 14 17 17 7 8 8 6 10 10 9 15 15 8 11 11 11 16 16 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 5 24 24 117.4138 117.9484 125.468 116.7701 117.7619 118.2422 122.7139 119.0439 112.8804 125.8414 121.2782 119.4578 120.4304 120.1117 125.6956 113.5697 120.7347 119.0001 121.526 119.4739 119.6675 119.8472 120.4853 101.4835 110.3747 110.3749 110.9898 110.9889 112.1454 110.4487 101.2668 110.446 110.8811 112.3879 110.8818 118.1207 125.384 116.4953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 7 13 13 9 9 9 14 14 17 17 6 6 17 17 5 5 8 8 5 5 7 7 2 2 6 6 6 6 15 15 3 3 8 8 7 7 16 16 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 12 12 12 9 9 13 13 13 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 6 10 18 19 20 8 11 21 22 23 7 8 7 8 4 24 4 24 2 10 2 10 9 15 9 15 11 16 11 16 3 11 3 11 1 10 1 10 1 9 1 9 -179.9803 0.0219 179.9971 62.2634 -62.2701 0.002 -179.9986 -62.4647 -179.9911 62.4829 -179.9779 0.0228 0.0159 -179.9835 179.999 -0.0022 0.0053 -179.9959 0.0038 -179.9983 -179.9968 0.0011 179.9991 -0.0004 -0.0002 -179.9997 179.9968 -0.0021 -0.0009 -179.9997 179.9985 -0.0009 -0.002 179.9986 0.001 -179.9983 -179.9995 0.0012 -179.9995 -0.0003 -0.0006 179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5337 LenP2D= 17847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.52D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01041 0.01064 0.01466 0.01497 0.01527 0.01642 0.01767 0.01857 0.01895 0.01960 0.02015 0.02037 0.02055 0.02062 0.02063 0.02122 0.02161 0.09915 0.10047 0.10612 0.10628 0.13783 0.15864 0.16000 0.16000 0.16000 0.16000 0.16000 0.16080 0.16162 0.16652 0.17280 0.22064 0.23090 0.23328 0.24531 0.24858 0.25000 0.25000 0.25185 0.26687 0.28595 0.32015 0.33722 0.33830 0.33888 0.34235 0.34357 0.34394 0.34427 0.34917 0.35477 0.38449 0.39006 0.40690 0.41785 0.42570 0.42791 0.43143 0.45015 0.45895 0.46543 0.48127 0.49838 0.51396 0.93106 RFO step: Lambda=-1.31278723D-06. 1 2 3 0.00130406 0.00000518 0.00000000 0.00000596 0.00000356 0.00000356 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.42444 2.66006 2.76720 2.64006 2.76857 2.38354 2.67687 2.61796 1.94219 2.69439 2.67286 2.66070 2.67969 2.06275 2.67682 2.65616 2.06449 2.07758 2.09155 2.09155 2.09297 2.07743 2.09297 2.09737 2.05422 2.05487 2.24114 2.00791 2.03413 2.03419 2.16799 2.08100 1.99822 2.18349 2.10147 2.10672 2.09668 2.07978 2.16833 2.04049 2.07436 2.08745 2.11738 2.07835 2.09060 2.07722 2.11536 1.83775 1.93710 1.93710 1.91637 1.91636 1.91772 1.94342 1.83003 1.94342 1.91366 1.91775 1.91365 2.15288 2.13595 1.99436 -3.14151 0.00008 3.14153 1.06890 -1.06902 -0.00003 3.14158 -1.07343 -3.14157 1.07348 -3.14128 0.00032 0.00030 -3.14129 -3.14002 -0.00118 0.00159 3.14043 -0.00002 3.14157 3.14157 -0.00003 -3.14157 0.00007 0.00004 -3.14151 3.14159 0.00001 0.00000 -3.14158 3.14159 -0.00002 -0.00005 3.14153 -0.00001 3.14157 -3.14159 -0.00001 -3.14159 0.00002 -0.00001 -3.14158 0.00007 -0.00011 0.00004 -0.00030 0.00006 -0.00033 0.00006 0.00027 -0.00005 -0.00021 0.00006 0.00017 0.00020 -0.00004 -0.00005 0.00014 -0.00007 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00006 0.00013 0.00015 -0.00001 0.00007 -0.00006 -0.00018 0.00008 0.00010 -0.00012 0.00018 -0.00006 0.00001 -0.00005 0.00003 0.00013 -0.00002 -0.00010 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00008 -0.00007 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00012 0.00009 -0.00011 0.00010 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 0.00000 0.00012 0.00010 -0.00001 0.00013 -0.00005 0.00007 -0.00003 -0.00022 0.00004 -0.00017 0.00001 0.00004 -0.00001 -0.00002 -0.00012 -0.00008 -0.00001 -0.00001 0.00003 0.00003 0.00004 -0.00001 0.00004 0.00007 0.00016 0.00003 0.00008 -0.00006 -0.00002 -0.00017 0.00020 -0.00003 -0.00021 0.00025 -0.00003 0.00006 0.00000 -0.00006 0.00013 -0.00010 -0.00003 0.00007 0.00003 -0.00009 -0.00003 0.00006 -0.00003 -0.00011 0.00004 0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00003 -0.00008 -0.00004 0.00012 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00016 0.00013 -0.00015 0.00014 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 0.00000 0.00074 -0.00052 0.00002 -0.00102 0.00016 -0.00031 0.00038 0.00088 -0.00018 0.00006 0.00001 0.00017 0.00039 -0.00009 0.00003 0.00027 -0.00022 0.00002 -0.00017 -0.00017 -0.00024 0.00000 -0.00024 -0.00048 -0.00008 0.00031 -0.00028 0.00042 -0.00014 -0.00008 -0.00046 0.00054 0.00011 -0.00005 -0.00006 -0.00022 -0.00030 0.00052 0.00018 0.00036 -0.00054 -0.00067 0.00025 0.00042 -0.00034 -0.00060 0.00094 0.00014 -0.00004 -0.00004 -0.00018 -0.00017 0.00028 -0.00012 -0.00002 -0.00012 -0.00012 0.00047 -0.00012 0.00003 0.00023 -0.00024 -0.00001 -0.00003 0.00002 0.00017 -0.00013 0.00001 0.00001 -0.00022 0.00000 0.00022 0.00002 0.00008 -0.00038 -0.00032 -0.00651 0.00506 -0.00611 0.00546 0.00008 0.00010 0.00002 0.00004 -0.00009 -0.00011 -0.00002 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00085 -0.00042 0.00000 -0.00089 0.00012 -0.00024 0.00035 0.00066 -0.00014 -0.00011 0.00002 0.00022 0.00038 -0.00010 -0.00009 0.00019 -0.00023 0.00001 -0.00014 -0.00014 -0.00020 0.00000 -0.00020 -0.00041 0.00008 0.00035 -0.00020 0.00036 -0.00016 -0.00024 -0.00026 0.00050 -0.00011 0.00020 -0.00009 -0.00016 -0.00030 0.00046 0.00031 0.00025 -0.00057 -0.00060 0.00028 0.00033 -0.00037 -0.00054 0.00091 0.00004 0.00000 0.00000 -0.00016 -0.00016 0.00026 -0.00010 -0.00007 -0.00010 -0.00009 0.00043 -0.00009 -0.00007 0.00017 -0.00014 -0.00001 -0.00003 0.00002 0.00019 -0.00015 0.00001 0.00001 -0.00020 0.00000 0.00020 0.00002 0.00008 -0.00039 -0.00032 -0.00667 0.00519 -0.00626 0.00560 0.00008 0.00010 0.00002 0.00004 -0.00009 -0.00011 -0.00002 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 3.42529 2.65964 2.76721 2.63918 2.76869 2.38330 2.67721 2.61861 1.94205 2.69427 2.67288 2.66091 2.68007 2.06265 2.67673 2.65635 2.06426 2.07759 2.09141 2.09141 2.09278 2.07743 2.09278 2.09697 2.05430 2.05521 2.24094 2.00827 2.03398 2.03395 2.16773 2.08151 1.99812 2.18369 2.10138 2.10656 2.09638 2.08024 2.16865 2.04075 2.07379 2.08685 2.11766 2.07868 2.09023 2.07668 2.11628 1.83779 1.93710 1.93710 1.91621 1.91621 1.91798 1.94332 1.82996 1.94332 1.91356 1.91817 1.91356 2.15281 2.13611 1.99422 -3.14152 0.00005 3.14155 1.06908 -1.06917 -0.00002 3.14158 -1.07363 -3.14157 1.07369 -3.14127 0.00040 -0.00009 3.14158 3.13650 0.00401 -0.00467 -3.13716 0.00006 -3.14151 3.14159 0.00001 3.14153 -0.00004 0.00001 -3.14155 3.14158 0.00002 -0.00003 -3.14159 3.14159 -0.00002 -0.00003 3.14155 -0.00001 3.14158 -3.14159 0.00000 -3.14157 0.00002 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000082 0.007654 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.028738e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 12 12 12 13 13 13 14 11 7 12 9 13 14 6 14 17 7 8 10 9 15 11 11 16 18 19 20 21 22 23 24 1.8121 1.4076 1.4643 1.3971 1.4651 1.2613 1.4165 1.3854 1.0278 1.4258 1.4144 1.408 1.418 1.0916 1.4165 1.4056 1.0925 1.0994 1.1068 1.1068 1.1076 1.0993 1.1076 1.1099 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 9 6 6 14 5 5 7 2 2 6 6 6 9 3 3 8 7 7 11 1 1 9 2 2 2 18 18 19 3 3 3 21 21 22 4 4 5 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 13 14 17 17 7 8 8 6 10 10 9 15 15 8 11 11 11 16 16 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 5 24 24 117.6981 117.7352 128.4081 115.0446 116.5473 116.5506 124.2167 119.2327 114.4898 125.1049 120.4053 120.7063 120.1309 119.1628 124.2363 116.9117 118.852 119.6022 121.317 119.0808 119.7825 119.0161 121.2014 105.2952 110.9878 110.9876 109.7998 109.7996 109.8774 111.3495 104.853 111.3496 109.6444 109.8788 109.6443 123.3507 122.3807 114.2684 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 12 12 7 7 7 13 13 9 9 9 14 14 17 17 6 6 17 17 5 5 8 8 5 5 7 7 2 2 6 6 6 6 15 15 3 3 8 8 7 7 16 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 12 12 12 9 9 13 13 13 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 6 10 18 19 20 8 11 21 22 23 7 8 7 8 4 24 4 24 2 10 2 10 9 15 9 15 11 16 11 16 3 11 3 11 1 10 1 10 1 9 1 -179.9954 0.0047 179.9965 61.2432 -61.2506 -0.0018 179.9991 -61.5031 -179.9986 61.506 -179.9823 0.0183 0.0169 180.0175 180.0902 -0.0675 0.091 -180.0667 -0.001 -180.0011 179.9985 -0.0016 180.0015 0.0042 0.0021 -179.9952 179.9999 0.0004 0.0001 -179.9994 179.9999 -0.0011 -0.0028 179.9963 -0.0005 179.9986 -179.9996 -0.0005 -179.9999 0.001 -0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 0 205.55419999999992 AuxInfo=1/0/N:13,12,10,8,14,11,6,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24ClOOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s1s9s10;s2;s3;s4s5;s8;s10;s5;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.166710 0.000000 2.812285 5.533272 0.000000 8.051160 4.655429 6.568239 0.000000 5.939312 2.640213 4.938968 2.255601 0.000000 4.523441 2.346573 3.717675 3.582319 1.417094 0.000000 3.980839 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0.23063 0.00024 -0.36662 -0.00037 0.38568 -0.20002 0.03990 0.00149 1.15340 0.00019 0.78220 -0.12398 0.83525 -0.69805 -0.27759 0.45649 0.40667 1.65699 -0.73983 -0.88817 0.00293 -0.00136 0.45697 -0.49107 -0.54259 1.80759 0.90747 0.01561 -1.51729 -0.27792 1.16564 1.32814 1.78130 -0.13408 -0.52662 -0.10319 -0.00383 -0.00001 0.01280 -0.04123 0.00898 0.00070 -0.13895 -0.00122 0.01432 -0.05941 0.01112 0.01509 0.02847 0.03750 0.02182 -0.04350 -0.01714 0.00483 0.00188 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97437 1.00963 1.09011 0.91511 1.78283 1.80385 1.80234 0.22836 0.22670 0.22759 0.67671 0.94381 0.91586 0.51639 0.92790 0.95955 1.13224 0.85945 0.93715 0.89582 1.16281 0.97175 1.32422 0.38014 0.14607 0.48565 1.13228 0.85937 0.94481 0.88950 1.16811 0.96911 1.31427 0.35927 0.13141 0.47553 1.13246 0.85924 0.97464 0.82832 1.07869 1.32438 1.00088 0.20040 0.43845 0.36119 1.15916 0.83110 0.82639 0.73952 0.96547 0.99428 1.15446 0.11459 0.16539 0.47081 1.17429 0.81399 0.75804 0.32697 0.82498 0.93963 0.83496 -0.07979 -0.17426 0.19984 1.17432 0.81396 0.76701 0.29159 0.89021 0.82021 0.86629 0.02437 -0.05411 0.21108 1.17418 0.81411 0.73840 0.52201 0.90239 0.93259 0.84862 0.17699 0.10434 0.29973 1.17434 0.81393 0.77169 0.25266 0.89157 0.83639 0.84338 -0.08063 -0.16167 0.18508 1.17425 0.81407 0.74398 0.50131 0.90826 0.93825 0.81876 -0.00176 0.10243 0.26833 1.17424 0.81393 0.73358 0.71055 0.80056 0.94656 0.88510 -0.05629 0.16798 0.26316 1.17433 0.81426 0.75161 0.68418 0.96091 0.71110 0.97767 0.20305 0.07342 0.18196 1.17433 0.81427 0.75175 0.68419 0.96255 0.71475 0.97415 0.20935 0.07361 0.17804 1.17450 0.81424 0.79693 0.36941 0.87974 0.91654 0.73498 0.06970 0.16560 0.16214 0.51788 0.23672 0.51267 0.21813 0.47700 0.16533 0.51337 0.24135 0.51629 0.25460 0.51630 0.25460 0.51688 0.25892 0.51267 0.23630 0.51688 0.25891 0.51980 0.30341 1.6846 -0.8987 0.0008 1.9093 -117.7210 -62.1885 -90.3291 6.4099 -0.0027 -0.0031 -27.6414 27.8910 -0.2496 6.4099 -0.0027 -0.0031 10.9569 -1.1955 0.0104 -11.8779 -26.6427 0.0139 -26.5181 4.3595 0.0079 0.0028 -3441.1927 -1493.4297 -103.5833 95.3306 -0.1073 27.5906 0.0266 -0.0470 0.0494 -756.6964 -493.5206 -323.5172 0.0205 -0.0275 -23.9772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:13,12,10,8,14,11,6,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24ClOOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s1s9s10;s2;s3;s4s5;s8;s10;s5;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.278402 0.000000 2.967025 5.634853 0.000000 8.262181 4.688471 6.710147 0.000000 6.049688 2.642531 4.987780 2.330543 0.000000 4.636035 2.382927 3.766329 3.665492 1.416538 0.000000 4.095200 1.407644 4.229675 4.739028 2.417659 1.425807 0.000000 4.114410 3.690123 2.488319 4.333371 2.502094 1.414418 2.450150 0.000000 2.800063 4.238633 1.397062 5.745366 3.785434 2.461657 2.834934 1.418032 0.000000 2.780368 2.498679 3.701971 6.048578 3.720138 2.459144 1.407980 2.829218 2.458666 0.000000 1.812135 3.756740 2.397854 6.457837 4.238160 2.823931 2.431715 2.440465 1.416511 1.405577 0.000000 5.460553 1.464341 6.504272 6.077172 4.105659 3.729349 2.458042 4.905997 5.151886 2.901592 4.306161 0.000000 4.424454 6.482169 1.465065 6.510122 5.235024 4.293623 5.129843 2.879366 2.450161 4.908180 3.735149 7.540710 0.000000 7.046174 4.007458 5.455617 1.261314 1.385364 2.522728 3.750850 3.073718 4.487942 4.968588 5.253309 5.463609 5.324536 0.000000 4.970353 4.559434 2.743370 4.032678 2.768257 2.177640 3.443415 1.091562 2.170450 3.920750 3.427577 5.868090 2.535212 2.810825 0.000000 2.885162 2.793864 4.556718 6.924048 4.601549 3.457582 2.185165 3.921492 3.438628 1.092482 2.159136 2.605811 5.860564 5.915539 5.012958 0.000000 6.502463 2.154690 5.823090 2.541678 1.027764 2.072555 2.512634 3.379287 4.534150 3.918393 4.725938 3.537969 6.195901 2.061130 3.774068 4.617552 0.000000 6.559935 2.049966 7.504140 6.159398 4.490095 4.432324 3.335108 5.725216 6.128861 3.972787 5.371008 1.099409 8.464910 5.759143 6.609317 3.699795 3.714312 0.000000 5.187022 2.128448 6.492104 6.668123 4.633338 4.096508 2.776236 5.133883 5.202338 2.886096 4.230145 1.106798 7.608889 5.990116 6.134380 2.399742 4.165458 1.805011 0.000000 5.187064 2.128445 6.492207 6.668549 4.633399 4.096584 2.776284 5.133984 5.202430 2.886134 4.230206 1.106798 7.609002 5.990085 6.134510 2.399725 4.165610 1.805008 1.811913 0.000000 4.972069 6.467793 2.134140 6.088344 5.001062 4.216989 5.182851 2.869954 2.778231 5.137688 4.102294 7.604432 1.107553 4.954123 2.339224 6.130813 5.980170 8.472703 7.830193 7.617639 0.000000 4.741759 7.486078 2.044664 7.571326 6.333198 5.360174 6.107961 3.950178 3.321426 5.729436 4.442401 8.471963 1.099328 6.403390 3.629228 6.601370 7.289119 9.433111 8.485115 8.485226 1.803840 0.000000 4.972087 6.467811 2.134140 6.087979 5.001096 4.217017 5.182873 2.869971 2.778252 5.137707 4.102317 7.604422 1.107552 4.954284 2.339186 6.130832 5.980120 8.472686 7.617507 7.830293 1.813163 1.803838 0.000000 6.830518 4.694523 4.835119 2.078983 2.101192 2.723347 4.121563 2.717210 4.099538 5.134257 5.115544 6.155497 4.467218 1.109882 2.092176 6.169740 3.003934 6.590571 6.604783 6.605021 4.056641 5.510682 4.056433 0.000000 0.7296199 0.4069929 0.2621563 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5317 LenP2D= 17741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.76D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1088.31325342672 -1088.26895536714 0.044298059572 -1088.45213948488 -0.183184117739 -1088.44509188981 0.007047595073 -1088.52286958883 -0.077777699023 -1088.53265234549 -0.009782756661 -1088.53347360574 -0.000821260246 -1088.53358226275 -0.000108657013 -1088.53359324529 -0.000010982536 -1088.53364726481 -0.000054019518 -1088.53364679870 0.000000466110 -1088.53364764152 -0.000000842826 -1088.53364778498 -0.000000143462 -1088.53364784832 -0.000000063338 -1088.53364785219 -0.000000003865 -1088.53364785236 -0.000000000177 -1088.53364785240 -0.000000000035 -1088.53364785240 -0.000000000003 -1088.53364785 18 1.085104236176e+03 -4.513314548031e+03 1.364265265577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.62777240e-01 -3.53559097e-01 3.28655620e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.048529733 -0.005644509 0.000000770 -0.008563219 -0.000945270 0.000000926 0.007515600 0.007948641 -0.000002163 -0.071325011 0.009837440 -0.000003419 0.013259632 0.013388115 -0.000006672 -0.004035280 -0.008776691 0.000000698 -0.013291126 0.015867157 -0.000001503 0.001620709 0.003687712 -0.000000669 0.002887526 -0.007357609 -0.000000606 0.002251588 -0.004257030 0.000001601 -0.036020016 -0.001640811 -0.000001034 -0.015404814 -0.001155269 -0.000006087 0.015830830 -0.000191596 0.000002212 0.051576269 -0.032562109 0.000015236 0.000370000 0.003798806 0.000002596 0.000931598 -0.001698392 0.000000612 0.001113080 0.005412975 -0.000004652 0.003899227 -0.008063194 0.000002798 0.005488267 -0.004255189 0.004978744 0.005489175 -0.004258549 -0.004974298 -0.005992457 0.004708140 -0.005441194 -0.004186808 0.007459928 0.000001123 -0.005990831 0.004710713 0.005439154 0.004046327 0.003986591 -0.000004171 0.071325011 0.014341726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.54858433563 -1088.54859592580 -0.000011590171 -1088.54859430904 0.000001616768 -1088.54859672461 -0.000002415577 -1088.54859678761 -0.000000062997 -1088.54859679569 -0.000000008079 -1088.54859679856 -0.000000002871 -1088.54859679878 -0.000000000221 -1088.54859679879 -0.000000000004 -1088.54859679880 -0.000000000017 -1088.54859680 10 1.084384334278e+03 -4.482384428227e+03 1.349115544550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V V V V V V V V -100.705435 -18.816806 -18.807753 -18.750016 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97471 1.01002 1.09088 0.92304 1.78154 1.80330 1.80256 0.22900 0.22708 0.22784 0.65310 0.93273 0.91542 0.56033 0.94556 0.97670 1.13228 0.85944 0.93804 0.90549 1.15383 0.96189 1.32447 0.38209 0.15939 0.48881 1.13233 0.85934 0.94714 0.89924 1.15950 0.95518 1.31445 0.36011 0.13868 0.47605 1.13255 0.85917 0.97781 0.85257 1.03793 1.32328 1.00396 0.21851 0.45292 0.37618 1.15913 0.83112 0.82747 0.72402 0.96823 1.01017 1.14975 0.09676 0.16472 0.46101 1.17430 0.81401 0.75812 0.33063 0.82066 0.93671 0.83828 -0.08054 -0.17017 0.20122 1.17435 0.81397 0.76533 0.32107 0.87933 0.81803 0.86267 0.02608 -0.05854 0.21362 1.17422 0.81413 0.73894 0.53242 0.89356 0.92948 0.84130 0.16268 0.11348 0.29746 1.17439 0.81397 0.77024 0.28491 0.88093 0.83019 0.83707 -0.07073 -0.17167 0.19002 1.17428 0.81409 0.74526 0.51227 0.89990 0.93841 0.81240 -0.00345 0.10649 0.26789 1.17438 0.81395 0.72995 0.75344 0.75976 0.93082 0.87252 -0.03735 0.10331 0.25997 1.17435 0.81430 0.74877 0.69043 0.95390 0.70845 0.97082 0.20740 0.07478 0.18505 1.17435 0.81431 0.74867 0.69144 0.95048 0.71919 0.96595 0.21108 0.07896 0.18176 1.17452 0.81431 0.79304 0.37644 0.87117 0.91463 0.72839 0.06372 0.18026 0.17330 0.51428 0.23500 0.51046 0.21909 0.47886 0.15872 0.51213 0.23876 0.51120 0.26004 0.51120 0.26004 0.51137 0.26550 0.51203 0.23409 0.51137 0.26551 0.51621 0.31877 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 Cl O O O N C C C C C C C C C H H H H H H H H H H -0.021668 -0.305734 -0.242038 -0.234881 -0.392384 0.376782 0.184076 -0.497678 0.460674 -0.267543 -0.360734 -0.528258 -0.536184 -0.089781 0.250716 0.270448 0.362424 0.249104 0.228758 0.228756 0.223123 0.253878 0.223122 0.165022 0.00000 7.45233019e-01 -4.63283371e-01 -5.08081685e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8942 -1.1775 -0.0013 2.2304 -122.2717 -60.8015 -90.8864 7.6310 0.0050 -0.0045 -30.9518 30.5184 0.4334 7.6310 0.0050 -0.0045 15.9267 -0.9861 -0.0033 -10.7308 -29.3379 -0.0305 -28.0131 5.0514 0.0019 0.0060 -3653.1896 -1471.0165 -104.7034 112.1434 0.0250 54.5545 0.0327 -0.0886 0.0579 -791.0465 -516.8398 -332.9221 -0.0139 -0.0335 -22.2277 0 -1088.5485968 4.313E-9 1.486E-4 -23.0119121,22.6896544,0.3222576,5.6734772,0.0037217,-0.0033441 C01 [X(C9H10Cl1N1O3)] 0.745233 -0.4632834 -0.0005081 @ 0.000072164 -0.000003049 -0.000000198 0.000036473 0.000182414 -0.000000136 -0.000220011 -0.000309828 -0.000000072 0.000327668 -0.000023226 -0.000119015 0.000161787 -0.000386628 -0.000066734 0.000175036 -0.000079681 -0.000019942 -0.000354842 -0.000029087 0.000000280 -0.000139410 0.000034140 0.000000427 0.000483186 0.000263551 0.000000912 0.000124554 -0.000128658 0.000002379 -0.000087186 0.000151214 0.000000127 0.000038457 -0.000023823 -0.000000503 -0.000067705 0.000109239 -0.000000158 -0.000550516 0.000307336 0.000308481 -0.000016516 -0.000055639 -0.000002691 -0.000016449 0.000068264 -0.000000201 -0.000038263 0.000075290 -0.000000139 0.000005549 -0.000001150 -0.000000018 -0.000030439 -0.000013418 0.000011993 -0.000030201 -0.000013517 -0.000011908 0.000046439 -0.000012905 -0.000004925 0.000001420 -0.000006580 0.000000071 0.000046430 -0.000012827 0.000005127 0.000032377 -0.000091432 -0.000103161 205.55419999999992 AuxInfo=1/0/N:13,12,10,8,14,11,6,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24ClOOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s1s9s10;s2;s3;s4s5;s8;s10;s5;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000241609 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:13,12,10,8,14,11,6,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24ClOOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s1s9s10;s2;s3;s4s5;s8;s10;s5;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32341.inp" -scrdir="/scratch/" chk=000241609-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 000241609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000608 0.000157 0.003578 0.001185 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.015133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.3359125629 168 388 168 56 56 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 24 24 24 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 0 205.55419999999992 AuxInfo=1/0/N:13,12,10,8,14,11,6,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24ClOOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s1s9s10;s2;s3;s4s5;s8;s10;s5;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.278402 0.000000 2.967025 5.634853 0.000000 8.262181 4.688471 6.710147 0.000000 6.049688 2.642531 4.987780 2.330544 0.000000 4.636035 2.382927 3.766330 3.665492 1.416537 0.000000 4.095200 1.407645 4.229675 4.739028 2.417659 1.425807 0.000000 4.114410 3.690124 2.488319 4.333371 2.502094 1.414418 2.450150 0.000000 2.800063 4.238634 1.397062 5.745366 3.785434 2.461658 2.834934 1.418032 0.000000 2.780368 2.498679 3.701972 6.048578 3.720138 2.459144 1.407980 2.829218 2.458666 0.000000 1.812135 3.756740 2.397854 6.457837 4.238160 2.823931 2.431714 2.440466 1.416512 1.405577 0.000000 5.460554 1.464341 6.504272 6.077172 4.105659 3.729349 2.458042 4.905998 5.151887 2.901593 4.306161 0.000000 4.424454 6.482170 1.465065 6.510123 5.235024 4.293624 5.129844 2.879366 2.450161 4.908181 3.735150 7.540711 0.000000 7.046174 4.007458 5.455617 1.261314 1.385364 2.522727 3.750850 3.073718 4.487942 4.968588 5.253309 5.463609 5.324536 0.000000 4.970353 4.559435 2.743369 4.032678 2.768258 2.177641 3.443415 1.091562 2.170449 3.920750 3.427577 5.868091 2.535212 2.810825 0.000000 2.885162 2.793865 4.556718 6.924049 4.601549 3.457582 2.185165 3.921492 3.438629 1.092482 2.159136 2.605812 5.860565 5.915539 5.012958 0.000000 6.502463 2.154690 5.823090 2.541678 1.027765 2.072555 2.512635 3.379288 4.534150 3.918393 4.725939 3.537969 6.195902 2.061130 3.774068 4.617553 0.000000 6.559936 2.049965 7.504140 6.159398 4.490095 4.432324 3.335109 5.725216 6.128862 3.972787 5.371009 1.099409 8.464911 5.759143 6.609318 3.699796 3.714312 0.000000 5.187022 2.128448 6.492105 6.668123 4.633338 4.096508 2.776236 5.133883 5.202339 2.886096 4.230144 1.106799 7.608889 5.990116 6.134380 2.399741 4.165459 1.805011 0.000000 5.187064 2.128445 6.492207 6.668549 4.633398 4.096583 2.776284 5.133984 5.202430 2.886134 4.230205 1.106798 7.609002 5.990085 6.134510 2.399725 4.165610 1.805009 1.811913 0.000000 4.972069 6.467794 2.134139 6.088345 5.001062 4.216990 5.182851 2.869954 2.778231 5.137688 4.102294 7.604433 1.107553 4.954124 2.339224 6.130814 5.980171 8.472704 7.830194 7.617639 0.000000 4.741759 7.486078 2.044664 7.571326 6.333197 5.360175 6.107960 3.950178 3.321425 5.729436 4.442401 8.471963 1.099327 6.403390 3.629227 6.601370 7.289119 9.433110 8.485115 8.485226 1.803839 0.000000 4.972086 6.467812 2.134140 6.087979 5.001096 4.217017 5.182872 2.869971 2.778252 5.137707 4.102317 7.604422 1.107552 4.954284 2.339185 6.130831 5.980120 8.472686 7.617507 7.830293 1.813163 1.803838 0.000000 6.830518 4.694523 4.835119 2.078983 2.101192 2.723347 4.121563 2.717210 4.099538 5.134257 5.115545 6.155497 4.467218 1.109882 2.092177 6.169740 3.003934 6.590571 6.604783 6.605021 4.056641 5.510682 4.056433 0.000000 C9H10ClNO3 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 0 205.55419999999992 AuxInfo=1/0/N:13,12,10,8,14,11,6,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24ClOOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s1s9s10;s2;s3;s4s5;s8;s10;s5;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7296198 0.4069929 0.2621563 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= 5886 NPrTT= 29726 LenC2= 5317 LenP2D= 17741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.76D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1088.33607154786 -1088.22699194765 0.109079600216 -1088.46389550693 -0.236903559278 -1088.46313596100 0.000759545929 -1088.52772304710 -0.064587086101 -1088.54740467555 -0.019681628453 -1088.54838543252 -0.000980756971 -1088.54855931347 -0.000173880951 -1088.54857352482 -0.000014211342 -1088.54857889089 -0.000005366071 -1088.54857813393 0.000000756957 -1088.54857923947 -0.000001105545 -1088.54857928020 -0.000000040724 -1088.54857938227 -0.000000102068 -1088.54857938484 -0.000000002571 -1088.54857938494 -0.000000000102 -1088.54857938495 -0.000000000014 -1088.54857938496 -0.000000000008 -1088.54857938 18 1.084384214157e+03 -4.482384181604e+03 1.349115475500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190892. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.36D-15 1.33D-09 XBig12= 5.46D+02 1.73D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 1.51D+02 1.98D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 1.01D+00 2.68D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 1.95D-03 5.73D-03. 56 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 3.70D-07 7.79D-05. 11 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 3.52D-11 7.41D-07. 2 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 8.54D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.814 -7.492 154.416 -0.003 0.008 59.054 404.070 -29.718 270.290 0.010 0.012 87.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1006.900S 2018-01-15T18:05:29.000+01:00 -100.70543 -18.81680 -18.80775 -18.75002 -14.04974 -10.00734 -9.98695 -9.98404 -9.97552 -9.97124 -9.96967 -9.96347 -9.93282 -9.93063 -9.18427 -7.01038 -6.99624 -6.99564 -0.99245 -0.98595 -0.95820 -0.87537 -0.81312 -0.76601 -0.71179 -0.69039 -0.67397 -0.63557 -0.60479 -0.56186 -0.55481 -0.51869 -0.48721 -0.47353 -0.45859 -0.43653 -0.43426 -0.42640 -0.42365 -0.40758 -0.39189 -0.39183 -0.38435 -0.36165 -0.36019 -0.35591 -0.32807 -0.31275 -0.30043 -0.29967 -0.28091 -0.26711 -0.25092 -0.22082 -0.21511 -0.18577 -0.07062 -0.03801 -0.02369 -0.01677 0.01735 0.03660 0.07058 0.07700 0.08506 0.09683 0.09961 0.10782 0.12786 0.14263 0.15268 0.15301 0.15707 0.16173 0.18500 0.18746 0.19116 0.21347 0.22027 0.22255 0.24622 0.24986 0.26111 0.26799 0.28100 0.28328 0.28338 0.28901 0.30613 0.31469 0.32662 0.34861 0.35337 0.35883 0.37244 0.38267 0.38957 0.38982 0.39780 0.40940 0.43971 0.44662 0.46614 0.47139 0.50128 0.50634 0.53089 0.54353 0.55496 0.56568 0.59852 0.62837 0.64722 0.65997 0.67866 0.70983 0.72032 0.73897 0.75465 0.76305 0.78678 0.79783 0.80086 0.80357 0.82346 0.84182 0.87052 0.92153 0.95183 0.96727 0.98622 1.00714 1.03241 1.03424 1.03890 1.05864 1.06991 1.09903 1.12497 1.13032 1.16018 1.16575 1.21772 1.29171 1.31134 1.41069 1.47943 1.62490 1.74956 1.80560 5.87657 5.91177 5.91242 8.83522 22.22790 22.41043 22.49497 22.50154 22.52309 22.59151 22.65738 22.68699 22.77013 31.48138 41.51644 41.53201 41.55644 217.73926 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 Cl O O O N C C C C C C C C C H H H H H H H H H H -0.021626 -0.305793 -0.242096 -0.234889 -0.392210 0.376537 0.184452 -0.498075 0.461128 -0.268011 -0.360637 -0.528310 -0.536234 -0.089789 0.250805 0.270530 0.362392 0.249136 0.228752 0.228750 0.223126 0.253901 0.223125 0.165037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O N C C C C C C C C C -0.021626 -0.305793 -0.242096 -0.234889 -0.029818 0.376537 0.184452 -0.247270 0.461128 0.002519 -0.360637 0.178328 0.163917 0.075248 0.00000 -6.75432696e-01 5.60518211e-01 -5.08433015e-04 1.95814437e+02 -7.49230016e+00 1.54416072e+02 -2.71672894e-03 8.38774780e-03 5.90539751e+01 -3.5906 0.0024 0.0029 0.0029 2.2838 8.8643 35.2167 64.6524 98.4632 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 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 35.2074 64.6520 98.4631 101.2697 114.9257 146.3272 167.1061 175.2862 179.0115 218.2436 250.8084 269.4701 295.0400 311.5769 358.7147 395.3976 416.5840 446.5288 469.2145 520.9554 622.1731 658.0988 664.4776 709.1607 718.7314 803.1272 822.3143 841.2670 843.9690 950.9276 971.5955 1000.2567 1033.0210 1111.0676 1117.4022 1128.4606 1157.6338 1162.7543 1190.7785 1224.2124 1264.2221 1312.6958 1370.5494 1379.0464 1397.8338 1436.0481 1447.0585 1448.1432 1467.4586 1469.4279 1470.4061 1475.6898 1511.1480 1598.6630 1617.9585 1644.5554 2960.1268 2967.7203 2973.8237 3049.0936 3058.4878 3131.2491 3132.5625 3179.3809 3183.4530 3479.7488 4.6988 3.0076 3.7464 2.8380 6.8292 4.2131 5.3802 2.8799 4.3979 1.3077 1.3717 4.8019 2.9343 8.3318 5.7597 8.1290 5.3240 2.9668 6.5413 7.2685 4.2966 6.1196 8.8200 6.2053 2.1022 1.2450 6.1125 1.5555 2.0431 6.7093 1.5314 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