Gaussian 09 GINC-KIMIK2079 CBGUSER 000298916 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,11,12,9,14,8,4,3,6,5,10,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5s7;s3;s2s5;s4;s6;s9;s10s13;s11;s12s15;s8;s9;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21877.inp" -scrdir="/scratch/" chk=000298916.chk nprocshared=4 mem=3GB #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 000298916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 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 R26 R27 R28 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 7 25 10 26 4 5 9 6 11 8 10 7 12 8 17 13 18 14 15 19 16 20 14 21 22 16 23 24 1.3751 0.9893 1.3762 0.9929 1.4628 1.4142 1.4185 1.4146 1.4192 1.441 1.428 1.454 1.4164 1.3628 1.0856 1.3844 1.09 1.3886 1.3831 1.0915 1.3823 1.0926 1.4072 1.0901 1.0877 1.4127 1.0899 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 10 4 4 5 3 3 6 3 3 8 4 4 7 1 1 6 5 5 7 3 3 13 2 2 5 4 4 15 6 6 16 9 9 14 10 10 13 11 11 16 12 12 15 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 5 9 9 6 11 11 8 10 10 7 12 12 6 8 8 7 17 17 13 18 18 5 14 14 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 112.0905 111.7014 119.1053 121.5833 119.3114 119.8899 121.9698 118.1403 120.8391 117.9122 121.2487 118.0679 120.5151 121.417 113.4956 123.4565 123.048 119.0499 118.6364 122.3137 121.0823 119.106 119.8118 122.1903 115.342 122.4677 120.8583 119.0543 120.0873 120.1079 118.631 121.2611 120.7659 120.298 118.9361 118.4604 120.1778 121.3618 120.505 120.2675 119.2275 119.8734 120.6033 119.5233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 25 25 26 26 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 10 10 3 3 8 8 4 4 12 12 4 4 7 7 1 1 6 6 3 3 18 18 2 2 5 5 4 4 19 19 6 6 20 20 9 9 21 21 11 11 23 23 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 7 7 10 10 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 6 8 5 14 6 11 6 11 8 10 8 10 13 18 13 18 7 12 7 12 15 19 15 19 7 17 7 17 2 14 2 14 1 8 1 8 16 20 16 20 5 17 5 17 14 21 14 21 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 24 -179.9334 0.0765 -0.0005 179.9987 0.0003 179.9974 -179.9952 0.0018 0.01 -179.9878 -179.9944 0.0079 179.9852 -0.0171 -0.0104 179.9874 -0.0074 179.9937 179.9954 -0.0035 -179.9949 0.0049 0.0022 -179.998 -0.0129 179.9824 179.9848 -0.02 -179.9977 0.0032 0.0046 -179.9946 -179.9855 0.0046 0.0134 -179.9965 0.0027 -179.9976 -179.9962 0.0035 179.9945 -0.0005 0.0055 -179.9896 0.0016 179.9989 -179.9961 0.0011 179.989 -0.0146 -0.0118 179.9846 0.0 179.9997 -179.9998 -0.0001 -0.0004 179.9987 179.9999 -0.001 0.0093 -179.9871 -179.9879 0.0157 -0.0009 180.0 179.9994 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6298 LenP2D= 21709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.16D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01525 0.01589 0.01679 0.01732 0.01749 0.01767 0.01935 0.01962 0.01979 0.01988 0.02007 0.02012 0.02015 0.02021 0.02045 0.02086 0.02110 0.02115 0.02132 0.02146 0.02186 0.02198 0.02213 0.13306 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16125 0.17202 0.21921 0.22031 0.22160 0.22868 0.23621 0.24137 0.24838 0.24953 0.25001 0.25133 0.25434 0.33422 0.34518 0.34686 0.34804 0.34829 0.34922 0.34974 0.35102 0.35407 0.36297 0.37028 0.39421 0.39631 0.40215 0.41128 0.41368 0.42584 0.43432 0.45202 0.46226 0.47006 0.47717 0.48523 0.49256 0.49608 0.49873 0.50853 0.51353 RFO step: Lambda=-8.93762226D-07. 1 2 0.00067230 0.00000021 0.00000014 0.00000002 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 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.65660 1.86890 2.65948 1.86607 2.77490 2.72646 2.69604 2.72175 2.70112 2.73015 2.71819 2.73763 2.69696 2.61615 2.07937 2.64984 2.06496 2.64675 2.64863 2.06653 2.64475 2.06552 2.67835 2.06920 2.06675 2.68984 2.07039 2.06968 1.93848 1.95423 2.07098 2.13714 2.07506 2.09760 2.13727 2.04832 2.09252 2.07134 2.11932 2.07356 2.10512 2.10451 2.01064 2.15192 2.12062 2.11109 2.10765 2.06444 2.11085 2.09830 2.07404 2.14425 2.02168 2.11726 2.12159 2.09202 2.06958 2.10226 2.06703 2.11389 2.10666 2.09530 2.08122 2.08519 2.07445 2.12354 2.10150 2.08987 2.09182 2.08758 2.09953 2.09608 3.14125 -0.00012 -0.00015 3.14128 0.00010 -3.14140 -3.14141 0.00027 0.00011 -3.14151 -3.14156 0.00001 -3.14156 0.00016 0.00011 -3.14135 -0.00017 -3.14158 3.14134 -0.00007 3.14159 -0.00002 0.00008 -3.14153 -0.00026 3.14117 3.14136 -0.00040 3.14131 -0.00011 -0.00031 3.14145 -3.14136 0.00003 0.00005 3.14143 0.00002 3.14144 -3.14138 0.00004 3.14156 0.00012 0.00019 -3.14124 -0.00013 -3.14154 3.14133 -0.00008 -3.14134 0.00009 0.00010 3.14153 -0.00004 -3.14158 3.14157 0.00003 0.00002 3.14153 -3.14140 0.00010 0.00002 -3.14140 3.14143 0.00001 -0.00001 -3.14151 3.14153 0.00003 0.00014 0.00003 0.00024 0.00008 -0.00008 0.00023 -0.00009 0.00013 0.00001 0.00008 -0.00001 0.00006 -0.00004 0.00000 -0.00010 -0.00003 0.00006 0.00006 0.00000 0.00003 0.00002 0.00000 0.00015 -0.00002 -0.00007 0.00006 -0.00002 -0.00002 0.00011 0.00010 0.00007 -0.00013 0.00006 0.00000 -0.00005 0.00005 -0.00006 -0.00014 0.00019 -0.00010 -0.00006 0.00016 -0.00003 -0.00013 0.00016 -0.00007 0.00003 0.00004 0.00004 -0.00005 0.00001 -0.00005 -0.00006 0.00011 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00007 0.00008 -0.00006 0.00001 0.00005 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00002 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 0.00000 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 0.00000 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 0.00005 0.00012 0.00007 -0.00005 0.00009 -0.00004 0.00004 -0.00005 -0.00015 -0.00007 -0.00017 -0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00009 -0.00001 -0.00001 -0.00008 -0.00001 -0.00002 -0.00012 -0.00010 0.00000 0.00007 -0.00007 0.00002 0.00005 -0.00007 -0.00006 -0.00003 0.00009 -0.00005 0.00001 0.00004 0.00006 -0.00011 0.00005 0.00004 0.00015 -0.00019 0.00007 0.00004 -0.00011 -0.00005 -0.00002 0.00007 0.00006 0.00005 -0.00011 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00004 0.00000 -0.00006 0.00007 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 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 0.00000 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 0.00000 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 0.00033 0.00006 0.00051 0.00015 -0.00031 0.00058 -0.00025 0.00033 -0.00002 0.00016 -0.00005 0.00015 -0.00007 0.00004 -0.00026 -0.00003 0.00019 0.00013 0.00003 0.00012 0.00007 -0.00001 0.00036 -0.00005 -0.00018 0.00014 -0.00004 -0.00006 0.00052 0.00045 0.00032 -0.00056 0.00024 0.00002 -0.00028 0.00026 -0.00022 -0.00054 0.00076 -0.00044 -0.00025 0.00068 -0.00007 -0.00057 0.00063 -0.00032 0.00016 0.00015 0.00011 -0.00023 0.00013 -0.00024 -0.00026 0.00050 -0.00013 -0.00010 0.00023 0.00007 -0.00003 -0.00003 -0.00004 -0.00045 0.00049 -0.00026 -0.00003 0.00029 -0.00004 -0.00023 0.00026 0.00009 -0.00024 0.00015 -0.00015 -0.00013 -0.00006 -0.00003 0.00002 0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00046 0.00011 0.00063 0.00021 -0.00036 0.00067 -0.00029 0.00037 -0.00007 0.00001 -0.00012 -0.00002 -0.00012 0.00007 -0.00024 -0.00003 0.00017 0.00010 0.00002 0.00010 0.00004 0.00000 0.00026 -0.00006 -0.00018 0.00006 -0.00006 -0.00008 0.00040 0.00036 0.00032 -0.00049 0.00017 0.00004 -0.00022 0.00019 -0.00028 -0.00057 0.00085 -0.00048 -0.00024 0.00073 0.00000 -0.00067 0.00068 -0.00028 0.00031 -0.00004 0.00018 -0.00019 0.00002 -0.00029 -0.00028 0.00057 -0.00007 -0.00005 0.00012 0.00010 -0.00004 -0.00006 -0.00006 -0.00047 0.00053 -0.00028 -0.00004 0.00033 -0.00004 -0.00029 0.00033 0.00007 -0.00028 0.00021 -0.00017 -0.00015 -0.00006 -0.00003 0.00002 0.00006 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 0.00002 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 2.65705 1.86900 2.66010 1.86628 2.77454 2.72712 2.69575 2.72213 2.70105 2.73016 2.71807 2.73761 2.69684 2.61621 2.07914 2.64980 2.06513 2.64685 2.64865 2.06663 2.64479 2.06552 2.67861 2.06914 2.06656 2.68990 2.07034 2.06960 1.93888 1.95459 2.07130 2.13665 2.07523 2.09763 2.13704 2.04851 2.09224 2.07077 2.12017 2.07307 2.10488 2.10523 2.01064 2.15125 2.12130 2.11082 2.10796 2.06441 2.11103 2.09811 2.07405 2.14396 2.02140 2.11783 2.12151 2.09197 2.06970 2.10236 2.06699 2.11383 2.10661 2.09483 2.08175 2.08491 2.07441 2.12387 2.10146 2.08958 2.09215 2.08765 2.09924 2.09629 3.14109 -0.00027 -0.00021 3.14125 0.00012 -3.14135 -3.14141 0.00031 0.00010 -3.14153 -3.14155 0.00001 -3.14154 0.00019 0.00012 -3.14134 -0.00018 -3.14157 3.14130 -0.00009 3.14158 -0.00002 0.00011 -3.14149 -0.00027 3.14113 3.14136 -0.00043 3.14133 -0.00012 -0.00029 3.14144 -3.14135 0.00002 0.00004 3.14141 0.00002 3.14145 -3.14136 0.00006 3.14155 0.00016 0.00021 -3.14119 -0.00013 -3.14155 3.14133 -0.00009 -3.14136 0.00008 0.00011 3.14154 -0.00005 -3.14158 3.14155 0.00002 0.00003 3.14152 -3.14139 0.00010 0.00002 -3.14141 3.14144 0.00001 -0.00002 -3.14151 3.14151 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000059 0.002999 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.604334e-07 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 R26 R27 R28 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 7 25 10 26 4 5 9 6 11 8 10 7 12 8 17 13 18 14 15 19 16 20 14 21 22 16 23 24 1.4058 0.989 1.4073 0.9875 1.4684 1.4428 1.4267 1.4403 1.4294 1.4447 1.4384 1.4487 1.4272 1.3844 1.1004 1.4022 1.0927 1.4006 1.4016 1.0936 1.3995 1.093 1.4173 1.095 1.0937 1.4234 1.0956 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 10 4 4 5 3 3 6 3 3 8 4 4 7 1 1 6 5 5 7 3 3 13 2 2 5 4 4 15 6 6 16 9 9 14 10 10 13 11 11 16 12 12 15 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 5 9 9 6 11 11 8 10 10 7 12 12 6 8 8 7 17 17 13 18 18 5 14 14 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 111.0668 111.9693 118.6585 122.4492 118.8923 120.1834 122.4564 117.3602 119.8927 118.6792 121.4281 118.806 120.6146 120.5794 115.2012 123.2961 121.5027 120.9566 120.7594 118.284 120.9429 120.2236 118.8335 122.8563 115.8339 121.3098 121.558 119.8638 118.5782 120.4508 118.4324 121.1169 120.7029 120.0518 119.2452 119.4728 118.8572 121.67 120.4069 119.7408 119.8523 119.6096 120.294 120.0964 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 25 25 26 26 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 10 10 3 3 8 8 4 4 12 12 4 4 7 7 1 1 6 6 3 3 18 18 2 2 5 5 4 4 19 19 6 6 20 20 9 9 21 21 11 11 23 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 7 7 10 10 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 6 8 5 14 6 11 6 11 8 10 8 10 13 18 13 18 7 12 7 12 15 19 15 19 7 17 7 17 2 14 2 14 1 8 1 8 16 20 16 20 5 17 5 17 14 21 14 21 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 179.9806 -0.0071 -0.0088 179.9822 0.0058 -179.9892 -179.9894 0.0156 0.0065 -179.995 -179.9981 0.0004 -179.9983 0.0093 0.0065 -179.9859 -0.0099 -179.9992 179.9853 -0.004 179.9999 -0.0013 0.0047 -179.9965 -0.0151 179.9757 179.9865 -0.0227 179.984 -0.0066 -0.0176 179.9918 -179.9865 0.0015 0.0028 179.9908 0.001 179.9915 -179.9881 0.0024 179.9981 0.0071 0.0111 -179.98 -0.0074 -179.9969 179.9851 -0.0044 -179.9853 0.0052 0.0059 179.9963 -0.0025 -179.9994 179.9986 0.0018 0.0013 179.9961 -179.9889 0.0059 0.0012 -179.989 179.9907 0.0005 -0.0006 -179.9954 179.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,11,12,9,14,8,4,3,6,5,10,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5s7;s3;s2s5;s4;s6;s9;s10s13;s11;s12s15;s8;s9;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.196846 0.000000 4.199496 3.714763 0.000000 3.662499 4.933994 1.462827 0.000000 3.707937 2.454991 1.414239 2.480426 0.000000 2.366257 5.165429 2.490671 1.414615 2.855701 0.000000 1.375070 4.270479 2.827769 2.459851 2.416739 1.454011 0.000000 2.411264 2.909451 2.483104 2.864754 1.440968 2.476391 1.362783 0.000000 5.618002 4.151472 1.418532 2.515090 2.444698 3.794846 4.245730 3.772128 0.000000 4.909340 1.376163 2.435194 3.776195 1.428037 4.283462 3.728833 2.500123 2.777293 0.000000 4.796791 6.208442 2.520381 1.419180 3.791315 2.430823 3.753083 4.283328 2.957185 4.955325 0.000000 2.741041 6.552199 3.793167 2.458076 4.272015 1.416409 2.503481 3.760948 4.972663 5.699851 2.803323 0.000000 6.437392 3.628755 2.440631 3.784226 2.826025 4.931298 5.077139 4.266947 1.384441 2.402268 4.341576 6.210099 0.000000 6.154753 2.336250 2.836602 4.299407 2.469152 5.147908 4.885744 3.782741 2.426907 1.388647 5.196740 6.536051 1.407170 0.000000 4.977442 7.371334 3.784821 2.437373 4.917612 2.796441 4.250204 5.108108 4.340176 6.189865 1.383141 2.419040 5.724483 6.543915 0.000000 4.123306 7.523923 4.290834 2.828181 5.116776 2.425104 3.763105 4.901035 5.189275 6.508917 2.427472 1.382271 6.538436 7.127120 1.412724 0.000000 2.710946 2.569276 3.451417 3.950159 2.180467 3.471259 2.148840 1.085635 4.623735 2.715318 5.368897 4.650934 4.875693 4.101200 6.171015 5.874329 0.000000 6.226003 5.241160 2.169005 2.730728 3.428110 4.136557 4.889032 4.648117 1.090007 3.867289 2.604926 5.094652 2.145983 3.412575 3.931029 5.014403 5.578551 0.000000 5.772231 6.415059 2.738833 2.170237 4.141888 3.419419 4.626781 4.926773 2.607763 5.076395 1.091484 3.894798 3.932413 5.019134 2.148972 3.417816 5.993832 1.894814 0.000000 2.370244 6.971596 4.653580 3.436392 4.882583 2.164073 2.712566 4.072756 5.923589 6.292869 3.895775 1.092638 7.093944 7.270591 3.420442 2.161495 4.781534 6.132150 4.987258 0.000000 7.509945 4.491632 3.429323 4.664435 3.916139 5.902380 6.143676 5.357046 2.151234 3.386902 4.986988 7.120096 1.090118 2.157050 6.354878 7.310613 5.947336 2.476305 4.371058 8.051948 0.000000 7.057884 2.542600 3.924204 5.386975 3.449952 6.206263 5.844496 4.651052 3.417225 2.151705 6.262996 7.603714 2.180878 1.087662 7.618949 8.214510 4.783034 4.316637 6.024987 8.308652 2.500797 0.000000 6.037760 8.333174 4.667591 3.426652 5.892783 3.886331 5.340138 6.175494 4.989290 7.100819 2.149595 3.399470 6.357631 7.317067 1.089939 2.165051 7.245131 4.374282 2.479696 4.314749 6.850194 8.368877 0.000000 4.772535 8.566285 5.379517 3.916800 6.180706 3.418010 4.651480 5.870458 6.251416 7.582526 3.406625 2.151345 7.610331 8.215845 2.167251 1.088729 6.795121 6.011542 4.306972 2.503547 8.356499 9.303238 2.481423 0.000000 0.989337 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80548 -18.79450 -9.97724 -9.96262 -9.92026 -9.91968 -9.91881 -9.91558 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13225 0.85949 0.94506 0.89073 1.17917 0.98229 1.31340 0.40150 0.19921 0.52385 1.13227 0.85946 0.94713 0.89222 1.16811 0.98655 1.31450 0.40235 0.18802 0.52401 1.17428 0.81374 0.75055 0.45287 0.91281 0.92631 0.79031 -0.06918 -0.16836 0.21140 1.17431 0.81370 0.75304 0.45294 0.92143 0.92747 0.77203 -0.10133 -0.17303 0.21608 1.17423 0.81381 0.74631 0.44010 0.91019 0.92169 0.81727 -0.11701 -0.36068 0.22589 1.17427 0.81378 0.75216 0.45003 0.92837 0.90931 0.80226 -0.07208 -0.19430 0.22395 1.17439 0.81376 0.77169 0.32102 0.93289 0.80890 0.81224 0.12892 -0.05402 0.18584 1.17418 0.81405 0.73177 0.53988 0.91541 0.91494 0.85393 0.26365 0.17825 0.31291 1.17429 0.81401 0.74634 0.53698 0.93190 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-53.2402 -14.0027 58.7040 -1.7793 -15.8728 -9.3617 -697.8526 -585.6218 -278.8512 -2.7091 -3.0454 4.0268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,11,12,9,14,8,4,3,6,5,10,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5s7;s3;s2s5;s4;s6;s9;s10s13;s11;s12s15;s8;s9;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.261506 0.000000 4.280547 3.790748 0.000000 3.733110 5.002352 1.468411 0.000000 3.772697 2.499222 1.442779 2.503986 0.000000 2.410261 5.226559 2.521373 1.440291 2.884562 0.000000 1.405810 4.339789 2.876608 2.486749 2.462009 1.448691 0.000000 2.455542 2.955685 2.499306 2.867260 1.444732 2.472099 1.384406 0.000000 5.707039 4.227568 1.426683 2.537669 2.471056 3.840224 4.302544 3.793778 0.000000 4.969893 1.407334 2.478409 3.815125 1.438404 4.322942 3.778914 2.514641 2.822428 0.000000 4.861127 6.298098 2.540104 1.429373 3.831622 2.451498 3.776168 4.295256 3.000986 5.017427 0.000000 2.773668 6.621524 3.831314 2.490955 4.311626 1.427169 2.497830 3.768656 5.027895 5.750027 2.824307 0.000000 6.524612 3.688304 2.461498 3.818377 2.845432 4.982558 5.138725 4.290157 1.402233 2.433901 4.402906 6.273631 0.000000 6.222913 2.379108 2.859481 4.327600 2.474784 5.185992 4.936665 3.798151 2.450420 1.400602 5.251564 6.585885 1.417323 0.000000 5.040080 7.472982 3.824831 2.470745 4.974162 2.826121 4.274801 5.132573 4.402452 6.266349 1.401594 2.439946 5.804181 6.615535 0.000000 4.173126 7.617555 4.338361 2.870126 5.173775 2.453582 3.778545 4.925289 5.256402 6.580914 2.451541 1.399542 6.618980 7.196654 1.423401 0.000000 2.685459 2.647796 3.501167 3.967312 2.219034 3.456708 2.137993 1.100358 4.686449 2.771879 5.394704 4.635063 4.946251 4.167459 6.196140 5.883453 0.000000 6.339953 5.319190 2.190659 2.780306 3.467271 4.210513 4.965129 4.684587 1.092730 3.914854 2.680471 5.181686 2.153655 3.431090 4.024579 5.113429 5.649789 0.000000 5.850977 6.536845 2.777190 2.189896 4.206074 3.451009 4.669646 4.961040 2.675266 5.169518 1.093560 3.917534 4.022929 5.105996 2.150983 3.432765 6.052242 1.991353 0.000000 2.384395 7.029985 4.691742 3.468610 4.918346 2.171854 2.699772 4.080470 5.976840 6.335463 3.917115 1.093026 7.153240 7.314765 3.440884 2.175893 4.751734 6.217046 5.010458 0.000000 7.602989 4.551720 3.452497 4.703591 3.940393 5.960109 6.210077 5.385123 2.168649 3.421469 5.055477 7.191049 1.094974 2.173513 6.442671 7.399026 6.023948 2.477581 4.468430 8.118537 0.000000 7.120269 2.560398 3.953020 5.420959 3.455818 6.246449 5.894577 4.666364 3.448927 2.153229 6.326749 7.656056 2.198318 1.093676 7.699001 8.289531 4.848056 4.341750 6.123832 8.353289 2.526598 0.000000 6.107321 8.437294 4.703562 3.458173 5.949453 3.921725 5.370401 6.203139 5.045870 7.178307 2.165263 3.431161 6.434483 7.388100 1.095605 2.186078 7.275707 4.459379 2.468229 4.348058 6.935630 8.450000 0.000000 4.811990 8.660958 5.433585 3.965322 6.241598 3.448497 4.664370 5.896554 6.327399 7.658238 3.441387 2.169021 7.699778 8.291807 2.188396 1.095226 6.799102 6.121799 4.330289 2.516894 8.455616 9.384604 2.517965 0.000000 0.988977 4.978027 4.761918 4.467754 3.968695 3.262657 1.988439 2.532155 6.164307 4.957673 5.699070 3.759837 6.807591 6.301514 5.984261 5.159331 2.331363 6.911199 6.638572 3.339445 7.901566 7.096634 7.061777 5.795494 0.000000 4.569737 0.987481 4.000482 4.998612 2.573820 4.944277 3.848168 2.503462 4.724493 1.998879 6.379814 6.271500 4.425856 3.230314 7.433085 7.391557 1.885480 5.808445 6.775509 6.539581 5.372238 3.535252 8.454527 8.387812 4.162052 0.000000 0.9454724 0.4296513 0.2954087 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6786 NPrTT= 35346 LenC2= 6284 LenP2D= 21613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.21D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.813784758994 -688.887459200784 -0.073674441790 -689.022793628218 -0.135334427434 -689.039940289584 -0.017146661366 -689.053374731357 -0.013434441774 -689.054527553543 -0.001152822186 -689.054548701037 -0.000021147494 -689.054563119082 -0.000014418045 -689.054564323806 -0.000001204725 -689.054555893372 0.000008430434 -689.054556108311 -0.000000214939 -689.054556103891 0.000000004421 -689.054556189111 -0.000000085220 -689.054556195802 -0.000000006691 -689.054556196013 -0.000000000212 -689.054556196026 -0.000000000013 -689.054556196036 -0.000000000010 -689.054556196 17 6.863168053962e+02 -3.609220878261e+03 1.232193644239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33705881e-01 6.01085985e-01 4.14938633e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010478357 0.022946515 0.000182049 0.009388633 0.025371329 0.000422277 -0.009815754 -0.010826079 -0.000236083 0.009578963 -0.008108741 -0.000014871 0.007456513 0.006166289 0.000151068 0.006558778 0.010820770 0.000212793 -0.014289957 -0.006980071 -0.000234620 0.013867546 -0.014931833 -0.000067664 -0.011398329 -0.004391188 -0.000160513 -0.002565005 -0.004125341 -0.000071231 0.010039929 -0.005048130 0.000038297 0.000021640 0.014997532 0.000195723 0.009639317 -0.008234567 -0.000009636 0.001096646 -0.005336988 -0.000062202 -0.010175805 -0.006985071 -0.000192812 -0.009877451 -0.004414742 -0.000158835 -0.001192418 0.010838326 0.000134876 0.001484717 -0.002410930 -0.000025361 -0.002225336 -0.001746682 -0.000049543 -0.000044530 0.000158271 0.000007029 0.001086211 -0.003384806 -0.000040421 0.003499633 0.001709211 0.000063474 -0.001601865 -0.003659799 -0.000064368 -0.004367126 0.000883908 -0.000031408 -0.000927164 -0.000488885 0.000004179 0.005240572 -0.002818297 0.000007803 0.025371329 0.007053472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.060558420635 -689.060576925970 -0.000018505335 -689.060573523703 0.000003402266 -689.060580087775 -0.000006564071 -689.060580221646 -0.000000133871 -689.060580249473 -0.000000027827 -689.060580252541 -0.000000003067 -689.060580252714 -0.000000000174 -689.060580252756 -0.000000000042 -689.060580252753 0.000000000003 -689.060580253 10 6.856534796458e+02 -3.587175464336e+03 1.221558025153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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0.91638 0.77145 -0.11400 -0.16486 0.21782 1.17428 0.81385 0.74531 0.45999 0.90284 0.91218 0.81191 -0.13417 -0.35443 0.22827 1.17430 0.81381 0.75121 0.46542 0.92395 0.90234 0.79756 -0.08156 -0.20374 0.22714 1.17442 0.81378 0.76831 0.35707 0.92548 0.79851 0.80869 0.14449 -0.04647 0.19395 1.17423 0.81406 0.73239 0.55712 0.90535 0.91004 0.84351 0.25991 0.16070 0.31276 1.17432 0.81403 0.74638 0.55251 0.92394 0.92473 0.78236 0.09529 0.14779 0.25373 1.17443 0.81388 0.76897 0.35098 0.88906 0.82789 0.81744 0.02061 0.07060 0.21053 1.17436 0.81399 0.75065 0.55078 0.92565 0.93269 0.76131 0.05817 0.15999 0.24583 1.17437 0.81400 0.75308 0.55435 0.91133 0.95797 0.74638 0.07315 0.16360 0.23635 1.17440 0.81412 0.75295 0.52747 0.92283 0.92972 0.75611 0.00634 0.10091 0.24931 1.17433 0.81411 0.74854 0.55245 0.94361 0.90242 0.78773 0.16050 0.04959 0.25207 1.17441 0.81410 0.75454 0.53499 0.92526 0.93015 0.74876 0.04344 0.08539 0.24517 1.17440 0.81414 0.75370 0.53955 0.94201 0.91300 0.75281 0.15059 -0.04894 0.24620 0.51678 0.31869 0.51953 0.25275 0.51904 0.25271 0.51288 0.20627 0.51613 0.25496 0.51127 0.23748 0.51605 0.25543 0.51594 0.25140 0.48350 0.15690 0.48707 0.15682 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.431585 -0.423179 0.224880 0.240874 0.439972 0.229578 0.061763 -0.670078 -0.415088 0.055613 -0.373425 -0.384588 -0.234153 -0.385352 -0.256194 -0.237448 0.164529 0.227717 0.228256 0.280854 0.228916 0.251250 0.228520 0.232656 0.359595 0.356116 0.00000 -3.01153536e-01 4.96752337e-01 3.88166240e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7655 1.2626 0.0099 1.4766 -92.9305 -70.2458 -99.3581 3.4787 0.0899 0.4545 -5.4190 17.2656 -11.8466 3.4787 0.0899 0.4545 -59.9096 43.0104 -6.3523 16.2537 -29.2300 -3.0405 0.6629 5.0393 -0.9380 -0.0505 -3054.2240 -1102.5068 -108.8824 -56.5542 -14.3144 66.9490 -1.6264 -16.3273 -9.5700 -713.2540 -600.9383 -285.7307 -2.7976 -3.0624 4.2369 0 -689.0605803 7.937E-9 1.134E-4 -4.0288851,12.8365786,-8.8076935,2.586314,0.0668681,0.3379053 C01 [X(C14H10O2)] -0.3011535 0.4967523 0.0038817 @ 0.000021273 0.000103404 -0.000003448 0.000111458 0.000110212 0.000005211 -0.000097524 -0.000210724 -0.000004168 0.000097503 -0.000141186 -0.000002254 0.000203068 0.000341776 0.000008004 -0.000256883 0.000248533 0.000001960 0.000168716 -0.000357152 -0.000002757 -0.000028371 0.000292531 0.000000396 0.000000774 0.000076049 0.000002254 -0.000236907 -0.000386393 -0.000008754 -0.000005233 -0.000048799 -0.000000432 0.000030479 -0.000060625 -0.000000796 -0.000050288 -0.000093822 -0.000001065 0.000267652 0.000090467 0.000004597 -0.000029130 -0.000017466 -0.000001154 -0.000032447 0.000009628 -0.000001187 -0.000046968 -0.000091223 -0.000000107 -0.000053002 -0.000035092 -0.000000785 0.000032126 -0.000015917 0.000001137 0.000001139 0.000000779 -0.000001197 -0.000072860 -0.000020040 0.000000613 -0.000068035 0.000017699 0.000000715 0.000035305 -0.000001495 -0.000000018 0.000025337 0.000029285 -0.000000372 -0.000020657 0.000061568 0.000002975 0.000003475 0.000098002 0.000000633 200.14859999999993 AuxInfo=1/0/N:15,16,13,11,12,9,14,8,4,3,6,5,10,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5s7;s3;s2s5;s4;s6;s9;s10s13;s11;s12s15;s8;s9;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000298916 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,11,12,9,14,8,4,3,6,5,10,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5s7;s3;s2s5;s4;s6;s9;s10s13;s11;s12s15;s8;s9;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22293.inp" -scrdir="/scratch/" chk=000298916-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 000298916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 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| 0.000392 0.000113 0.002726 0.000822 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.029224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.9033544421 180 424 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,11,12,9,14,8,4,3,6,5,10,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5s7;s3;s2s5;s4;s6;s9;s10s13;s11;s12s15;s8;s9;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.261506 0.000000 4.280548 3.790748 0.000000 3.733109 5.002352 1.468412 0.000000 3.772697 2.499222 1.442779 2.503986 0.000000 2.410260 5.226559 2.521374 1.440291 2.884562 0.000000 1.405809 4.339789 2.876609 2.486748 2.462009 1.448691 0.000000 2.455541 2.955686 2.499306 2.867259 1.444732 2.472099 1.384406 0.000000 5.707039 4.227569 1.426683 2.537669 2.471056 3.840224 4.302545 3.793779 0.000000 4.969893 1.407334 2.478408 3.815125 1.438403 4.322942 3.778914 2.514641 2.822428 0.000000 4.861128 6.298098 2.540104 1.429373 3.831622 2.451499 3.776169 4.295256 3.000986 5.017426 0.000000 2.773668 6.621524 3.831314 2.490954 4.311625 1.427168 2.497830 3.768656 5.027894 5.750026 2.824307 0.000000 6.524612 3.688305 2.461498 3.818377 2.845433 4.982558 5.138725 4.290158 1.402233 2.433901 4.402906 6.273630 0.000000 6.222913 2.379108 2.859481 4.327601 2.474785 5.185992 4.936665 3.798152 2.450420 1.400602 5.251564 6.585885 1.417323 0.000000 5.040080 7.472983 3.824831 2.470745 4.974162 2.826122 4.274802 5.132574 4.402452 6.266349 1.401595 2.439946 5.804181 6.615536 0.000000 4.173127 7.617556 4.338362 2.870126 5.173775 2.453582 3.778545 4.925289 5.256403 6.580914 2.451542 1.399541 6.618981 7.196655 1.423401 0.000000 2.685459 2.647796 3.501168 3.967313 2.219035 3.456709 2.137993 1.100358 4.686450 2.771879 5.394705 4.635063 4.946252 4.167460 6.196140 5.883454 0.000000 6.339953 5.319190 2.190659 2.780306 3.467271 4.210514 4.965129 4.684587 1.092730 3.914854 2.680471 5.181686 2.153654 3.431090 4.024580 5.113430 5.649790 0.000000 5.850976 6.536845 2.777190 2.189896 4.206074 3.451009 4.669646 4.961040 2.675267 5.169518 1.093559 3.917533 4.022929 5.105997 2.150982 3.432765 6.052243 1.991354 0.000000 2.384396 7.029985 4.691742 3.468610 4.918346 2.171854 2.699772 4.080470 5.976839 6.335463 3.917116 1.093026 7.153240 7.314765 3.440884 2.175893 4.751734 6.217046 5.010458 0.000000 7.602989 4.551720 3.452497 4.703591 3.940393 5.960109 6.210078 5.385123 2.168649 3.421469 5.055477 7.191049 1.094974 2.173513 6.442671 7.399026 6.023949 2.477580 4.468431 8.118537 0.000000 7.120268 2.560398 3.953019 5.420959 3.455819 6.246449 5.894577 4.666365 3.448927 2.153230 6.326749 7.656056 2.198319 1.093675 7.699001 8.289532 4.848057 4.341750 6.123833 8.353289 2.526598 0.000000 6.107321 8.437294 4.703563 3.458173 5.949453 3.921725 5.370401 6.203139 5.045870 7.178307 2.165264 3.431160 6.434483 7.388101 1.095605 2.186078 7.275707 4.459380 2.468229 4.348058 6.935630 8.450000 0.000000 4.811991 8.660958 5.433585 3.965321 6.241597 3.448497 4.664370 5.896554 6.327399 7.658237 3.441387 2.169021 7.699778 8.291807 2.188396 1.095226 6.799102 6.121799 4.330288 2.516893 8.455616 9.384604 2.517964 0.000000 0.988977 4.978027 4.761919 4.467754 3.968696 3.262657 1.988439 2.532155 6.164308 4.957673 5.699071 3.759838 6.807591 6.301514 5.984261 5.159331 2.331364 6.911200 6.638573 3.339446 7.901567 7.096635 7.061777 5.795494 0.000000 4.569736 0.987481 4.000482 4.998612 2.573820 4.944276 3.848168 2.503462 4.724493 1.998879 6.379814 6.271499 4.425856 3.230314 7.433085 7.391557 1.885479 5.808445 6.775509 6.539581 5.372238 3.535253 8.454526 8.387811 4.162052 0.000000 C14H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,11,12,9,14,8,4,3,6,5,10,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5s7;s3;s2s5;s4;s6;s9;s10s13;s11;s12s15;s8;s9;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9454723 0.4296513 0.2954086 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= 6786 NPrTT= 35346 LenC2= 6284 LenP2D= 21613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.21D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.833500237051 -688.896931984605 -0.063431747554 -689.025971042374 -0.129039057769 -689.043477450133 -0.017506407758 -689.059104821929 -0.015627371796 -689.060521246926 -0.001416424997 -689.060551962468 -0.000030715541 -689.060570616321 -0.000018653854 -689.060572356884 -0.000001740562 -689.060578859900 -0.000006503017 -689.060579026349 -0.000000166449 -689.060579054904 -0.000000028554 -689.060579143232 -0.000000088329 -689.060579153583 -0.000000010350 -689.060579153803 -0.000000000221 -689.060579153848 -0.000000000045 -689.060579153866 -0.000000000018 -689.060579154 17 6.856534796775e+02 -3.587175412457e+03 1.221557999184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662791. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 8.60D+02 1.92D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.48D+02 2.08D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 9.81D-01 9.78D-02. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 9.03D-04 3.02D-03. 65 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 1.84D-07 3.86D-05. 14 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 1.81D-11 5.14D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 3.38D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.302 -3.250 184.695 0.004 -0.002 60.492 555.122 -14.706 416.621 0.019 -0.011 90.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1339.600S 2018-04-20T17:21:53.000+02:00 -18.80611 -18.79547 -9.97949 -9.96841 -9.92773 -9.92612 -9.92354 -9.92229 -9.92059 -9.91125 -9.90944 -9.90934 -9.90736 -9.90650 -9.90192 -9.90081 -0.98423 -0.97348 -0.80593 -0.77259 -0.73989 -0.70475 -0.69114 -0.66046 -0.65606 -0.58982 -0.57829 -0.56461 -0.53833 -0.51179 -0.49763 -0.47319 -0.46713 -0.44017 -0.41614 -0.41087 -0.39453 -0.39130 -0.38175 -0.38047 -0.37385 -0.35416 -0.33718 -0.33096 -0.32715 -0.32703 -0.31750 -0.29836 -0.29733 -0.29211 -0.26476 -0.24247 -0.23354 -0.19923 -0.18084 -0.07050 -0.06447 -0.02840 -0.00072 0.01751 0.01899 0.03156 0.08977 0.09122 0.09717 0.11251 0.13014 0.13821 0.14157 0.15080 0.15640 0.16319 0.17248 0.18796 0.20436 0.21643 0.21792 0.22770 0.23638 0.24383 0.24545 0.25407 0.25544 0.27666 0.28106 0.28566 0.29120 0.31952 0.32037 0.32294 0.32384 0.33567 0.34714 0.35173 0.36354 0.36987 0.37007 0.37275 0.37365 0.37965 0.38179 0.38552 0.39298 0.39888 0.41030 0.41708 0.42598 0.43313 0.43793 0.45046 0.47226 0.47657 0.47872 0.49436 0.49660 0.52209 0.53195 0.56017 0.57998 0.58615 0.59152 0.60380 0.61316 0.62543 0.63419 0.65427 0.67686 0.68184 0.71327 0.71815 0.71856 0.72518 0.78158 0.79615 0.82759 0.84855 0.87518 0.90897 0.91518 0.92450 0.94718 0.96375 0.97367 0.99711 1.00793 1.01150 1.02357 1.07143 1.08732 1.11355 1.12994 1.14885 1.18274 1.18451 1.20504 1.22714 1.24835 1.31664 1.35677 1.39002 1.44402 1.50694 1.71587 1.72044 22.22876 22.45680 22.49659 22.56182 22.58747 22.59874 22.62752 22.66833 22.68438 22.70142 22.75211 22.76735 22.77374 22.80681 41.50717 41.51740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.431585 -0.423178 0.224871 0.240868 0.439981 0.229580 0.061766 -0.670090 -0.415076 0.055603 -0.373416 -0.384589 -0.234150 -0.385351 -0.256195 -0.237449 0.164529 0.227717 0.228257 0.280854 0.228915 0.251250 0.228521 0.232657 0.359595 0.356117 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 15 16 O O C C C C C C C C C C C C C C -0.071990 -0.067062 0.224871 0.240868 0.439981 0.229580 0.061766 -0.505561 -0.187359 0.055603 -0.145160 -0.103736 -0.005235 -0.134101 -0.027674 -0.004792 0.00000 -3.02275962e-01 4.96091017e-01 1.62065364e-04 2.55301786e+02 -3.25024287e+00 1.84694555e+02 4.14121047e-03 -1.92408537e-03 6.04917162e+01 -97.0212 -8.1088 -3.2652 -0.0005 -0.0004 0.0005 2.9506 92.4137 99.6409 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 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|A|A|A -97.0099 92.4108 99.6404 158.5646 212.2124 220.8336 240.6775 278.9100 334.1212 339.3088 360.9859 410.9454 414.6957 457.1283 483.1406 509.5623 537.9918 540.8359 586.7397 595.9631 615.5643 620.5763 692.2526 725.2512 765.9131 768.8248 779.4258 792.7186 833.0788 856.1468 882.0221 889.0979 900.2631 963.2992 970.6712 997.5403 1030.4695 1043.3493 1054.4084 1072.2159 1132.1789 1145.5727 1173.3936 1186.3384 1190.0906 1245.1961 1263.1838 1268.9038 1292.7374 1312.8153 1392.5044 1402.4774 1416.8782 1430.2623 1453.8477 1463.2435 1515.1517 1533.7295 1583.3986 1611.1142 1626.1302 1630.7821 3076.5651 3130.9512 3140.1095 3148.4853 3161.6129 3169.0885 3177.2009 3178.6751 3584.1245 3602.9156 1.3052 3.9407 4.0798 4.3263 4.6540 5.3737 3.4950 5.6514 6.1632 1.8211 1.7426 7.0563 3.1187 5.5320 3.5038 6.1110 3.4999 7.3640 4.9536 3.1782 6.8026 3.4472 6.1526 1.8944 1.8163 5.8864 1.5869 1.6595 2.2043 4.3190 6.6146 1.3902 2.2719 1.3769 1.3587 1.3359 4.4177 2.8140 2.2983 2.4409 1.2971 1.4809 1.1209 1.2098 1.5799 1.7072 2.0461 1.8121 2.2220 2.7122 3.7275 6.0756 3.0034 2.5971 2.5135 3.2716 3.6761 4.5098 7.4901 6.2608 6.5181 7.2406 1.0891 1.0857 1.0869 1.0905 1.0954 1.0917 1.0976 1.0976 1.0660 1.0654 0.0072 0.0198 0.0239 0.0641 0.1235 0.1544 0.1193 0.2590 0.4054 0.1235 0.1338 0.7021 0.3160 0.6811 0.4819 0.9349 0.5968 1.2691 1.0048 0.6651 1.5187 0.7822 1.7372 0.5871 0.6278 2.0500 0.5680 0.6144 0.9013 1.8652 3.0319 0.6475 1.0849 0.7528 0.7543 0.7832 2.7639 1.8048 1.5055 1.6534 0.9796 1.1451 0.9093 1.0032 1.3184 1.5596 1.9236 1.7191 2.1879 2.7541 4.2585 7.0409 3.5525 3.1301 3.1301 4.1271 4.9723 6.2504 11.0641 9.5749 10.1551 11.3453 6.0738 6.2704 6.3141 6.3689 6.4514 6.4596 6.5281 6.5340 8.0683 8.1480 56.7313 14.9059 0.0053 14.5021 24.0265 0.8791 17.3357 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