Gaussian 09 GINC-KIMIK2133 CBGUSER 000007597 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17154.inp" -scrdir="/scratch/" chk=000007597.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 16 5 16 16 6 8 7 9 10 17 11 18 12 19 13 20 14 21 15 22 14 23 15 24 25 26 1.3608 1.4033 1.3971 1.3889 1.2252 1.3948 1.3949 1.377 1.3771 1.3948 1.0867 1.3949 1.0855 1.3949 1.0866 1.3949 1.0856 1.3949 1.0861 1.3949 1.0861 1.3949 1.0861 1.3947 1.086 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 6 2 2 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 1 2 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 16 16 6 8 8 7 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 12 25 25 13 26 26 2 3 3 114.361 112.9981 120.0239 119.9772 119.9988 118.7093 118.6744 122.6163 119.9978 120.377 119.6252 118.6887 121.3054 120.0059 120.0034 120.375 119.6216 118.695 121.3027 120.0022 120.0074 119.9989 119.9937 120.0022 119.9961 120.0017 119.9939 120.0051 120.001 119.9977 119.9964 120.0059 119.9987 120.0086 119.9927 120.0001 119.9945 120.0054 108.7206 124.9678 126.3116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 4 4 16 16 5 5 1 1 8 8 1 1 6 6 2 2 9 9 2 2 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 16 16 5 5 16 16 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 8 2 3 7 9 1 3 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 26 89.9956 -89.9338 -179.9561 0.0113 90.0107 -89.9311 179.9578 -0.0091 -179.927 0.0684 0.0024 179.9978 179.9465 -0.0814 0.0171 179.9892 -179.94 0.0811 -0.0006 -179.9795 179.9569 -0.0841 0.0175 179.9764 -0.026 179.9986 179.9786 0.0032 -0.0123 179.9966 179.9669 -0.0242 -0.013 179.9889 -179.9853 0.0166 -0.0214 179.9873 -179.9809 0.0277 0.0301 -179.9909 -179.9946 -0.0156 0.0081 -179.996 179.9992 -0.0049 -0.0106 -179.9896 179.9875 0.0085 0.0089 -179.9869 -179.9997 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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= 5993 LenP2D= 20018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.75D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01649 0.01730 0.01838 0.02101 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02163 0.02192 0.02204 0.02210 0.02218 0.02260 0.02283 0.02320 0.02408 0.10862 0.14348 0.15706 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.17627 0.21785 0.22000 0.22001 0.22003 0.23248 0.24037 0.24942 0.25001 0.25073 0.25575 0.27520 0.35082 0.35188 0.35205 0.35268 0.35270 0.35273 0.35276 0.35296 0.35335 0.35393 0.37145 0.42294 0.42537 0.42688 0.43197 0.45025 0.46287 0.46478 0.46479 0.46486 0.46489 0.46644 0.47626 0.48213 0.49319 0.51588 0.92789 RFO step: Lambda=-5.24638711D-07. 1 2 0.00118814 0.00000076 0.00000045 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.72130 2.63592 2.72285 2.63465 2.34494 2.65897 2.65897 2.65881 2.65882 2.67048 2.06793 2.67046 2.06793 2.67047 2.06793 2.67046 2.06793 2.67310 2.06963 2.67307 2.06960 2.67310 2.06963 2.67308 2.06960 2.06954 2.06956 2.04557 2.04481 2.07328 2.07338 2.13441 2.07300 2.07309 2.13497 2.06926 2.09328 2.12064 2.06892 2.09333 2.12094 2.06925 2.09332 2.12062 2.06892 2.09334 2.12092 2.09936 2.08667 2.09715 2.09935 2.08665 2.09719 2.09937 2.08667 2.09714 2.09935 2.08665 2.09719 2.09470 2.09424 2.09424 2.09485 2.09417 2.09416 1.83698 2.22259 2.22361 1.60579 -1.60403 -3.14159 -0.00001 1.60587 -1.60415 3.14153 -0.00005 3.07579 -0.06330 0.00493 -3.13416 -3.07579 0.06333 -0.00494 3.13418 3.07569 -0.06347 0.00507 -3.13409 -3.07569 0.06348 -0.00507 3.13410 -0.00180 3.14051 3.13724 -0.00362 -0.00190 3.14045 3.13722 -0.00361 0.00182 -3.14049 -3.13726 0.00361 0.00191 -3.14046 -3.13723 0.00360 -0.00114 -3.14080 3.13972 0.00006 -0.00108 -3.14087 3.13974 -0.00005 0.00113 3.14079 -3.13974 -0.00008 0.00108 3.14087 -3.13974 0.00005 0.00018 -0.00001 -0.00013 0.00026 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00006 0.00002 0.00003 0.00003 0.00006 0.00002 0.00004 -0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00005 -0.00001 0.00003 0.00002 -0.00015 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00003 0.00005 -0.00008 0.00006 0.00005 -0.00011 0.00003 0.00005 -0.00008 0.00006 0.00005 -0.00011 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00011 0.00011 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00028 0.00011 -0.00017 0.00006 -0.00003 0.00003 0.00003 -0.00008 -0.00008 -0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00001 -0.00004 -0.00004 -0.00005 -0.00003 -0.00005 -0.00004 -0.00005 -0.00003 -0.00005 -0.00003 -0.00004 0.00005 -0.00001 0.00016 0.00015 -0.00028 0.00007 0.00007 -0.00011 0.00019 0.00005 -0.00024 0.00010 0.00014 -0.00024 0.00019 0.00005 -0.00024 0.00010 0.00014 -0.00024 -0.00005 0.00009 -0.00004 -0.00005 0.00010 -0.00005 -0.00005 0.00009 -0.00004 -0.00005 0.00010 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00013 0.00005 0.00008 -0.00024 0.00026 0.00035 -0.00025 -0.00029 0.00030 -0.00034 0.00025 0.00053 0.00065 -0.00001 0.00011 -0.00053 -0.00065 0.00001 -0.00011 0.00058 0.00065 -0.00004 0.00003 -0.00058 -0.00065 0.00004 -0.00003 0.00013 0.00003 0.00001 -0.00010 0.00012 0.00002 0.00005 -0.00005 -0.00013 -0.00003 0.00000 0.00010 -0.00012 -0.00002 -0.00005 0.00005 -0.00025 -0.00010 -0.00015 0.00000 -0.00021 -0.00007 -0.00010 0.00003 0.00025 0.00010 0.00015 0.00000 0.00021 0.00007 0.00011 -0.00003 0.00084 -0.00017 -0.00016 0.00060 -0.00005 -0.00012 -0.00012 0.00004 0.00004 0.00009 0.00008 0.00011 0.00008 0.00009 0.00008 0.00011 0.00008 0.00011 -0.00001 0.00013 0.00001 0.00011 -0.00001 0.00013 0.00001 0.00009 0.00008 -0.00085 -0.00019 -0.00014 -0.00013 0.00025 0.00009 0.00010 -0.00019 -0.00009 0.00033 -0.00024 0.00017 0.00026 -0.00044 -0.00008 0.00033 -0.00025 0.00017 0.00027 -0.00044 -0.00009 0.00012 -0.00003 -0.00008 0.00014 -0.00006 -0.00009 0.00012 -0.00002 -0.00008 0.00014 -0.00006 0.00010 -0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00026 0.00045 -0.00019 0.00027 0.00008 -0.00020 0.00010 0.00017 0.00012 0.00018 -0.00012 -0.00001 0.00037 0.00020 0.00058 0.00001 -0.00037 -0.00020 -0.00058 0.00010 0.00051 0.00014 0.00055 -0.00010 -0.00051 -0.00014 -0.00055 -0.00020 -0.00001 -0.00059 -0.00040 -0.00013 0.00001 -0.00054 -0.00040 0.00021 0.00002 0.00059 0.00040 0.00013 -0.00001 0.00054 0.00040 0.00021 -0.00030 0.00002 -0.00049 0.00012 -0.00023 -0.00002 -0.00037 -0.00021 0.00030 -0.00003 0.00048 -0.00013 0.00023 0.00002 0.00037 0.00057 -0.00006 -0.00033 0.00066 -0.00008 -0.00009 -0.00009 -0.00005 -0.00004 0.00007 0.00006 0.00012 0.00004 0.00007 0.00006 0.00012 0.00004 0.00007 -0.00006 0.00010 -0.00004 0.00007 -0.00006 0.00010 -0.00004 0.00007 0.00004 -0.00081 -0.00021 0.00002 0.00003 -0.00003 0.00016 0.00017 -0.00030 0.00010 0.00038 -0.00049 0.00027 0.00041 -0.00068 0.00011 0.00039 -0.00049 0.00027 0.00041 -0.00068 -0.00014 0.00021 -0.00007 -0.00013 0.00024 -0.00011 -0.00015 0.00021 -0.00006 -0.00013 0.00024 -0.00011 0.00011 -0.00005 -0.00006 0.00001 -0.00001 0.00000 -0.00039 0.00050 -0.00011 0.00003 0.00034 0.00015 -0.00015 -0.00012 0.00042 -0.00017 0.00013 0.00052 0.00102 0.00019 0.00069 -0.00052 -0.00102 -0.00019 -0.00069 0.00069 0.00117 0.00010 0.00058 -0.00069 -0.00116 -0.00011 -0.00058 -0.00007 0.00001 -0.00058 -0.00050 -0.00001 0.00003 -0.00049 -0.00045 0.00007 -0.00001 0.00058 0.00050 0.00001 -0.00003 0.00049 0.00045 -0.00004 -0.00040 -0.00012 -0.00048 -0.00008 -0.00030 -0.00012 -0.00034 0.00004 0.00040 0.00012 0.00048 0.00008 0.00030 0.00012 0.00034 2.72187 2.63586 2.72252 2.63531 2.34486 2.65888 2.65889 2.65876 2.65877 2.67055 2.06799 2.67058 2.06797 2.67055 2.06799 2.67058 2.06797 2.67317 2.06957 2.67318 2.06956 2.67318 2.06957 2.67318 2.06956 2.06961 2.06961 2.04476 2.04460 2.07331 2.07341 2.13438 2.07316 2.07326 2.13467 2.06936 2.09367 2.12015 2.06919 2.09373 2.12026 2.06936 2.09370 2.12012 2.06920 2.09375 2.12024 2.09922 2.08688 2.09709 2.09922 2.08689 2.09708 2.09923 2.08688 2.09708 2.09922 2.08689 2.09708 2.09481 2.09419 2.09418 2.09486 2.09416 2.09416 1.83659 2.22310 2.22350 1.60582 -1.60369 -3.14143 -0.00015 1.60574 -1.60373 3.14136 0.00008 3.07630 -0.06228 0.00512 -3.13346 -3.07631 0.06231 -0.00513 3.13350 3.07638 -0.06231 0.00517 -3.13351 -3.07638 0.06232 -0.00518 3.13352 -0.00187 3.14053 3.13666 -0.00412 -0.00191 3.14049 3.13673 -0.00406 0.00190 -3.14049 -3.13668 0.00411 0.00192 -3.14049 -3.13673 0.00404 -0.00118 -3.14120 3.13960 -0.00042 -0.00117 -3.14117 3.13962 -0.00039 0.00117 3.14119 -3.13962 0.00040 0.00116 3.14117 -3.13961 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000046 0.004578 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.146721e-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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 16 5 16 16 6 8 7 9 10 17 11 18 12 19 13 20 14 21 15 22 14 23 15 24 25 26 1.4401 1.3949 1.4409 1.3942 1.2409 1.4071 1.4071 1.407 1.407 1.4132 1.0943 1.4131 1.0943 1.4132 1.0943 1.4131 1.0943 1.4145 1.0952 1.4145 1.0952 1.4145 1.0952 1.4145 1.0952 1.0952 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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|-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 = 0.0001|-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 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 4 5 1 1 6 2 2 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 1 2 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 16 16 6 8 8 7 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 12 25 25 13 26 26 2 3 3 117.2025 117.159 118.7902 118.7959 122.2927 118.7741 118.7792 122.3247 118.5599 119.9364 121.5036 118.5403 119.9387 121.5208 118.5593 119.9382 121.5023 118.5405 119.9393 121.52 120.2846 119.5574 120.158 120.284 119.5561 120.1599 120.2853 119.5576 120.1572 120.2838 119.5562 120.1601 120.0177 119.9911 119.9911 120.0261 119.9872 119.9866 105.2512 127.3452 127.4037 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 16 16 4 4 16 16 5 5 1 1 8 8 1 1 6 6 2 2 9 9 2 2 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 16 16 5 5 16 16 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 8 2 3 7 9 1 3 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 92.0052 -91.9041 -179.9997 -0.0004 92.0094 -91.9109 179.9964 -0.003 176.2297 -3.6269 0.2825 -179.574 -176.2301 3.6286 -0.2832 179.5755 176.2241 -3.6368 0.2905 -179.5703 -176.224 3.6374 -0.2907 179.5707 -0.1033 179.9382 179.7509 -0.2076 -0.1091 179.9348 179.7495 -0.2066 0.1046 -179.9366 -179.7518 0.207 0.1093 -179.9349 -179.7498 0.206 -0.0655 -179.9547 179.8927 0.0035 -0.0621 -179.9587 179.8938 -0.0029 0.0648 179.9541 -179.8937 -0.0045 0.0619 179.9586 -179.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269236 0.000000 2.332664 2.333539 0.000000 1.360829 3.512612 2.677242 0.000000 3.539437 1.397066 2.676955 4.641015 0.000000 2.386835 4.349506 3.308837 1.394848 5.389871 0.000000 4.340974 2.386657 3.286591 5.359232 1.376998 6.292294 0.000000 2.386341 4.349025 3.307430 1.394927 5.389530 2.416002 5.809802 0.000000 4.339455 2.386282 3.285261 5.357069 1.377063 5.807701 2.415901 6.289981 0.000000 3.658442 5.663250 4.301134 2.415903 6.638453 1.394827 7.449531 2.789654 7.044486 0.000000 5.652138 3.658373 4.272295 6.606095 2.384553 7.445792 1.394921 7.042980 2.789610 8.555730 0.000000 3.658280 5.663104 4.300409 2.416130 6.638452 2.789863 7.047026 1.394932 7.447380 2.416002 8.207900 0.000000 5.651103 3.658208 4.271537 6.604521 2.384702 7.041242 2.789783 7.444224 1.394938 8.205700 2.415901 8.554313 0.000000 4.150622 6.216914 4.719558 2.789794 7.181950 2.416036 7.780241 2.416000 7.777799 1.394867 8.897701 1.394910 8.895802 0.000000 6.204194 4.150515 4.687750 7.147707 2.753449 7.773859 2.416090 7.774005 2.415897 8.894923 1.394909 8.895384 1.394732 9.405901 0.000000 1.403347 1.388862 1.225204 2.323078 2.323125 3.170108 3.140013 3.169038 3.138923 4.398600 4.365525 4.398095 4.364916 4.898553 4.863567 0.000000 2.636281 4.250486 3.500883 2.158564 5.242232 1.086660 6.321729 3.403295 5.435005 2.150550 7.422556 3.876506 6.683700 3.398232 7.579445 3.268620 0.000000 4.237688 2.629037 3.480484 5.208953 2.151187 6.317959 1.085458 5.434550 3.399524 7.422922 2.153699 6.687396 3.875241 7.583191 3.399755 3.238896 6.507014 0.000000 2.635394 4.249595 3.498588 2.158566 5.241640 3.403216 5.436885 1.086602 6.319543 3.876240 6.685466 2.150560 7.421243 3.398160 7.579796 3.266775 4.305204 4.882714 0.000000 4.234862 2.628413 3.478273 5.204943 2.151324 5.430406 3.399616 6.313900 1.085586 6.682790 3.875196 7.418859 2.153782 7.578694 3.399659 3.237000 4.878809 4.296003 6.503288 0.000000 4.537354 6.434679 5.064872 3.400128 7.357130 2.154060 8.256509 3.875741 7.599453 1.086087 9.305766 3.400190 8.728294 2.154043 9.518612 5.213443 2.475017 8.322428 4.962325 7.122935 0.000000 6.423545 4.537243 5.036432 7.325755 3.372071 8.252337 2.154123 7.597424 3.875706 9.305255 1.086096 8.730027 3.400131 9.520929 2.154173 5.181754 8.321812 2.480730 7.124376 4.961291 10.101300 0.000000 4.537041 6.434339 5.063653 3.400354 7.357002 3.875929 7.601963 2.154204 8.254351 3.400213 8.730633 1.086066 9.304436 2.154140 9.519235 5.212575 4.962570 7.127531 2.475127 8.318402 4.297103 9.142301 0.000000 6.421788 4.536881 5.035174 7.323093 3.372156 7.594378 3.875830 8.249726 2.154101 8.726393 3.400141 9.302641 1.086046 9.517642 2.154016 5.180712 7.121256 4.961287 8.319631 2.480732 9.138402 4.297103 10.098810 0.000000 5.236677 7.287128 5.688959 3.875849 8.214893 3.400258 8.782073 3.400167 8.779599 2.154174 9.859457 2.154044 9.857502 1.086055 10.355294 5.953621 4.294104 8.575379 4.293962 8.570833 2.480977 10.452431 2.480867 10.449024 0.000000 7.273398 5.236515 5.655556 8.180121 3.839449 8.773840 3.400186 8.774058 3.400101 9.854635 2.154016 9.855176 2.153972 10.353281 1.085999 5.918176 8.569571 4.296610 8.570065 4.296639 10.448007 2.480895 10.448768 2.480940 11.272904 0.000000 1.7619727 0.2301251 0.2232293 -9.96958 -9.91487 -9.91485 -9.91445 -9.91444 -9.91154 -9.91142 -9.91138 -9.91102 -9.91100 -9.90805 -1.07537 -1.01029 -0.96851 -0.80105 -0.79101 -0.71345 -0.69685 -0.69105 -0.68411 -0.62359 -0.57157 -0.56590 -0.56514 -0.52755 -0.51406 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1.15914 1.16921 1.24101 1.24305 1.29175 1.30057 1.33066 1.47918 1.48805 1.64636 1.74746 1.76022 22.25944 22.31861 22.33465 22.51285 22.52165 22.55311 22.55470 22.63516 22.63695 22.65924 22.66230 22.78066 22.78484 41.49737 41.53606 41.54697 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|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 -18.82858 -18.82587 -18.77752 -10.08515 -9.97153 -9.96958 -9.91487 -9.91485 -9.91445 -9.91444 -9.91154 -9.91142 -9.91138 -9.91102 -9.91100 -9.90805 -1.07537 -1.01029 -0.96851 -0.80105 -0.79101 -0.71345 -0.69685 -0.69105 -0.68411 -0.62359 -0.57157 -0.56590 -0.56514 -0.52755 -0.51406 -0.46539 -0.46194 -0.45401 -0.43395 -0.43247 -0.41638 -0.40482 -0.40199 -0.39071 -0.39049 -0.38533 -0.37601 -0.33621 -0.33221 -0.32781 -0.32377 -0.32141 -0.32055 -0.27883 -0.27465 -0.25829 -0.24101 -0.23667 -0.23517 -0.22803 -0.04751 -0.04736 -0.04335 -0.03846 -0.03652 0.04320 0.08339 0.09172 0.09949 0.10913 0.12799 0.13032 0.13434 0.13783 0.14077 0.14490 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13224 0.85941 0.94336 0.88821 0.98135 1.30491 1.18827 0.13100 0.46467 0.36908 1.13228 0.85937 0.94584 0.89773 0.97783 1.29969 1.18161 0.13890 0.46463 0.36748 1.13252 0.85912 0.97925 0.84421 1.29641 1.04481 1.04750 0.40571 0.37839 0.20411 1.17432 0.81397 0.77436 0.27877 0.78849 0.97464 0.82012 0.00264 -0.12107 0.11510 1.17435 0.81392 0.77650 0.28207 0.77824 0.98197 0.81891 0.00043 -0.13723 0.11218 1.17434 0.81406 0.75465 0.51807 0.89364 0.93178 0.81330 0.10625 0.14879 0.19950 1.17432 0.81405 0.75432 0.51563 0.89552 0.93741 0.81700 0.10666 0.14748 0.19591 1.17434 0.81406 0.75467 0.51809 0.89361 0.93183 0.81318 0.10616 0.14884 0.19940 1.17432 0.81405 0.75431 0.51570 0.89557 0.93726 0.81700 0.10683 0.14702 0.19608 1.17438 0.81414 0.75763 0.50259 0.88038 0.94417 0.79972 0.06216 0.08635 0.17690 1.17439 0.81414 0.75785 0.50379 0.87925 0.94510 0.79923 0.06220 0.08803 0.17482 1.17438 0.81414 0.75763 0.50267 0.88037 0.94413 0.79970 0.06220 0.08619 0.17722 1.17439 0.81414 0.75786 0.50372 0.87926 0.94522 0.79922 0.06188 0.08849 0.17472 1.17438 0.81415 0.75636 0.51835 0.89987 0.91793 0.80796 0.17188 -0.03348 0.21489 1.17438 0.81415 0.75647 0.51760 0.89988 0.91745 0.80910 0.17188 -0.03164 0.21394 1.17450 0.81430 0.80509 0.14642 0.81601 0.79576 0.84732 0.11305 0.14649 0.11787 0.51620 0.23576 0.51553 0.22962 0.51623 0.23572 0.51548 0.22976 0.51954 0.24511 0.51944 0.24347 0.51954 0.24508 0.51946 0.24341 0.51989 0.24383 0.51960 0.24264 0.3669 0.0023 0.8966 0.9688 -71.9282 -77.4454 -100.4569 -0.0044 0.0545 -0.0180 11.3486 5.8314 -17.1801 -0.0044 0.0545 -0.0180 5.2087 -0.0032 -2.7996 1.0508 0.0295 56.0035 0.6651 0.0034 -1.1408 0.0288 -5166.5827 -512.4010 -383.2411 -0.1491 1.5873 -0.0209 -0.0266 0.5817 0.0112 -895.2076 -1016.7252 -161.1778 -0.0922 -0.1786 0.0233 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 0 204.13729999999993 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.216430 0.000000 2.363349 2.363331 0.000000 1.440051 3.570879 2.821300 0.000000 3.571521 1.440872 2.821247 4.817901 0.000000 2.450567 4.413347 3.498062 1.407066 5.591669 0.000000 4.413659 2.451001 3.497837 5.591418 1.406983 6.559253 0.000000 2.450641 4.412978 3.496652 1.407068 5.590999 2.464774 6.077729 0.000000 4.413242 2.451068 3.496492 5.590672 1.406985 6.077640 2.465008 6.557748 0.000000 3.737211 5.765573 4.569116 2.424474 6.912136 1.413158 7.803726 2.834861 7.405632 0.000000 5.765827 3.737617 4.568816 6.911851 2.424147 7.803663 1.413148 7.405699 2.834983 9.034990 0.000000 3.737251 5.765284 4.568029 2.424465 6.911588 2.834849 7.405995 1.413154 7.802174 2.450283 8.695612 0.000000 5.765507 3.737660 4.567790 6.911248 2.424149 7.405889 2.834988 7.802152 1.413144 8.695528 2.450361 9.033437 0.000000 4.237657 6.335087 5.019874 2.799230 7.485976 2.452367 8.174960 2.452372 8.173922 1.414545 9.434419 1.414546 9.433522 0.000000 6.335222 4.237977 5.019504 7.485569 2.798737 8.174781 2.452336 8.173854 2.452333 9.434287 1.414529 9.433478 1.414532 10.004871 0.000000 1.394869 1.394196 1.240889 2.419895 2.419468 3.280043 3.279392 3.279298 3.278662 4.552068 4.551343 4.551524 4.550819 5.070437 5.069598 0.000000 2.666130 4.273313 3.618351 2.171205 5.381410 1.094304 6.517238 3.447645 5.637020 2.193329 7.693970 3.928939 6.968667 3.452961 7.890905 3.327413 0.000000 4.273398 2.666241 3.617988 5.380981 2.171154 6.517033 1.094302 5.636962 3.447778 7.693852 2.193499 6.968624 3.929072 7.890920 3.453043 3.326677 6.642737 0.000000 2.666280 4.272671 3.615960 2.171226 5.380209 3.447658 5.636348 1.094304 6.515339 3.928952 6.967634 2.193312 7.691921 3.452956 7.889232 3.326143 4.336626 5.030560 0.000000 4.272649 2.666360 3.615704 5.379625 2.171163 5.636029 3.447783 6.515042 1.094303 6.967323 3.929068 7.691658 2.193488 7.889033 3.453037 3.325418 5.030392 4.336576 6.640602 0.000000 4.619718 6.546663 5.340744 3.418485 7.645810 2.173342 8.628740 3.930060 7.982215 1.095199 9.812295 3.443596 9.252324 2.181055 10.093602 5.373393 2.525325 8.607547 5.024127 7.429443 0.000000 6.546936 4.620114 5.340457 7.645577 3.418201 8.628703 2.173308 7.982348 3.930169 9.812335 1.095187 9.252471 3.443647 10.093784 2.181051 5.372722 8.607686 2.525567 7.429807 5.024230 10.637913 0.000000 4.619785 6.546220 5.339095 3.418480 7.644937 3.930048 7.982206 2.173340 8.626822 3.443591 9.251941 1.095200 9.810259 2.181047 10.092265 5.372581 5.024114 7.430463 2.525303 8.605069 4.350059 9.706490 0.000000 6.546436 4.620176 5.338901 7.644610 3.418203 7.982113 3.930173 8.626784 2.173305 9.251855 3.443647 9.810247 1.095186 10.092296 2.181055 5.371933 7.430504 5.024233 8.605316 2.525552 9.706335 4.350081 10.635312 0.000000 5.332643 7.423674 6.017323 3.894385 8.552641 3.443459 9.220033 3.443462 9.218930 2.179227 10.459675 2.179228 10.458705 1.095155 11.027271 6.143400 4.359844 8.919853 4.359833 8.917852 2.512188 11.096833 2.512176 11.095211 0.000000 7.423805 5.332974 6.016925 8.552232 3.893903 9.219838 3.443416 9.218855 3.443409 10.459520 2.179181 10.458648 2.179177 11.027247 1.095166 6.142560 8.919817 4.359951 8.918044 4.359938 11.096622 2.512140 11.095167 2.512135 12.034245 0.000000 1.9346162 0.2104482 0.2016535 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5891 LenP2D= 19652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.99D-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 -725.776334626383 -725.658685636666 0.117648989717 -725.980729521336 -0.322043884671 -725.934245827091 0.046483694246 -726.060634902550 -0.126389075459 -726.102387470599 -0.041752568049 -726.102946733664 -0.000559263065 -726.103109361886 -0.000162628222 -726.103120870810 -0.000011508924 -726.103112493843 0.000008376967 -726.103112083908 0.000000409935 -726.103113037809 -0.000000953901 -726.103113084910 -0.000000047101 -726.103113148099 -0.000000063188 -726.103113149168 -0.000000001070 -726.103113149222 -0.000000000053 -726.103113149228 -0.000000000006 -726.103113149 17 7.235668233981e+02 -3.665135538789e+03 1.230231825670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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. 1.44341856e-01 9.10089108e-04 3.52747096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.052270204 0.000002536 -0.026394656 -0.030712554 -0.000088240 -0.016633157 0.000766461 -0.000007319 0.023423304 -0.039860261 -0.000097113 0.020812556 0.002032574 0.000091172 -0.001908465 0.004290309 0.012556203 -0.003610558 0.004689721 -0.021218892 0.001423076 0.004116298 -0.012495180 -0.003539628 0.004658718 0.021264765 0.001360207 -0.004180449 0.007368387 0.001258488 0.005645571 -0.009546448 0.002286680 -0.004045888 -0.007298739 0.001250346 0.005519371 0.009640696 0.002245673 -0.011731203 -0.000039715 0.007040155 0.011473576 -0.000122566 0.006935003 -0.004803942 0.000054997 -0.018411778 0.004517759 0.004211413 -0.002351277 -0.004720356 -0.004047615 -0.002475831 0.004544759 -0.004248383 -0.002345316 -0.004693429 0.003957081 -0.002458969 -0.002090802 0.005686240 0.001232974 0.002256512 -0.005540006 0.001353942 -0.002098472 -0.005692452 0.001244935 0.002260764 0.005576068 0.001354289 -0.005509029 0.000021626 0.003468782 0.005403790 0.000011483 0.003439224 0.052270204 0.011376333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.116638569352 -726.116746213467 -0.000107644114 -726.116744655666 0.000001557801 -726.116978190283 -0.000233534617 -726.116978126178 0.000000064105 -726.116978307517 -0.000000181339 -726.116978697703 -0.000000390186 -726.116978717760 -0.000000020057 -726.116978718289 -0.000000000529 -726.116978718480 -0.000000000191 -726.116978718471 0.000000000009 -726.116978718 11 7.225928997343e+02 -3.616648936558e+03 1.206653943207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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. (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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13233 0.85934 0.94711 0.90281 0.96843 1.29535 1.17463 0.15544 0.47089 0.38100 1.13233 0.85934 0.94718 0.90287 0.96843 1.29522 1.17457 0.15545 0.47076 0.38083 1.13256 0.85911 0.98067 0.84792 1.29130 1.04962 1.03364 0.41564 0.38581 0.21077 1.17446 0.81400 0.77446 0.32866 0.74504 0.96440 0.81596 -0.03003 -0.13616 0.14892 1.17446 0.81400 0.77447 0.32910 0.74478 0.96444 0.81587 -0.02990 -0.13630 0.14883 1.17438 0.81410 0.75466 0.53621 0.90218 0.92606 0.79150 0.08625 0.14197 0.21876 1.17438 0.81410 0.75467 0.53623 0.90213 0.92613 0.79154 0.08626 0.14202 0.21853 1.17438 0.81410 0.75467 0.53619 0.90221 0.92611 0.79143 0.08630 0.14204 0.21857 1.17438 0.81410 0.75467 0.53621 0.90216 0.92609 0.79156 0.08632 0.14187 0.21855 1.17443 0.81417 0.75767 0.51680 0.88975 0.93714 0.77425 0.03719 0.08449 0.20933 1.17443 0.81417 0.75768 0.51681 0.88967 0.93715 0.77433 0.03730 0.08436 0.20934 1.17443 0.81417 0.75767 0.51682 0.88973 0.93712 0.77428 0.03708 0.08436 0.20958 1.17443 0.81417 0.75768 0.51683 0.88965 0.93718 0.77432 0.03717 0.08452 0.20931 1.17442 0.81419 0.75622 0.53016 0.91554 0.90629 0.78111 0.15925 -0.02862 0.22826 1.17442 0.81419 0.75623 0.53014 0.91548 0.90629 0.78119 0.15928 -0.02865 0.22819 1.17455 0.81434 0.80729 0.14901 0.80799 0.78809 0.84645 0.12328 0.15292 0.11093 0.51125 0.23883 0.51123 0.23875 0.51125 0.23885 0.51123 0.23877 0.51505 0.25275 0.51505 0.25269 0.51505 0.25275 0.51505 0.25270 0.51521 0.25212 0.51520 0.25211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.287322 -0.286990 -0.207016 0.400280 0.400249 -0.346077 -0.345981 -0.345994 -0.345899 -0.195209 -0.195227 -0.195234 -0.195258 -0.236833 -0.236741 0.225152 0.249919 0.250018 0.249903 0.250000 0.232195 0.232253 0.232191 0.232253 0.232674 0.232695 0.00000 4.33725272e-03 2.10114665e-04 1.77005886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0110 0.0005 0.4499 0.4500 -66.2007 -77.0640 -102.9252 -0.0052 0.0116 -0.0244 15.8626 4.9993 -20.8619 -0.0052 0.0116 -0.0244 0.5789 -0.0580 -22.2384 0.2015 0.0315 45.6949 0.2748 -0.0296 -5.4330 0.0638 -5482.2716 -524.3341 -302.7875 -0.3711 -0.8124 -0.1030 0.0490 -0.9008 0.1534 -979.1299 -1167.5104 -156.3696 -0.1706 -0.2319 0.0151 0 -726.1169787 6.569E-9 9.815E-5 11.793467,3.7168448,-15.5103119,-0.0038854,0.0086003,-0.0181051 C01 [X(C13H10O3)] 0.0043373 0.0002101 0.1770059 @ 0.000242578 0.000004572 -0.000212655 0.000284311 -0.000004086 -0.000120590 0.000051052 -0.000000842 -0.000079873 -0.000156860 -0.000001167 0.000114168 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AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000007597 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22903.inp" -scrdir="/scratch/" chk=000007597-Freq.chk nprocshared=8 mem=21GB #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 000007597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000379 0.000098 0.005279 0.001879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.798786e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.2851356511 180 424 180 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 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 0 204.13729999999993 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.216430 0.000000 2.363348 2.363331 0.000000 1.440051 3.570880 2.821300 0.000000 3.571520 1.440871 2.821247 4.817901 0.000000 2.450567 4.413347 3.498063 1.407066 5.591669 0.000000 4.413659 2.451001 3.497837 5.591418 1.406983 6.559253 0.000000 2.450641 4.412978 3.496652 1.407068 5.590999 2.464774 6.077729 0.000000 4.413242 2.451068 3.496492 5.590673 1.406986 6.077640 2.465008 6.557748 0.000000 3.737210 5.765573 4.569115 2.424474 6.912135 1.413158 7.803726 2.834862 7.405632 0.000000 5.765827 3.737617 4.568816 6.911851 2.424147 7.803663 1.413148 7.405699 2.834983 9.034990 0.000000 3.737251 5.765284 4.568029 2.424465 6.911587 2.834848 7.405995 1.413154 7.802174 2.450283 8.695612 0.000000 5.765507 3.737660 4.567790 6.911248 2.424150 7.405889 2.834988 7.802152 1.413145 8.695528 2.450361 9.033437 0.000000 4.237657 6.335087 5.019874 2.799230 7.485976 2.452366 8.174960 2.452372 8.173922 1.414545 9.434419 1.414546 9.433522 0.000000 6.335222 4.237976 5.019504 7.485569 2.798737 8.174781 2.452336 8.173854 2.452333 9.434287 1.414530 9.433478 1.414532 10.004870 0.000000 1.394868 1.394196 1.240889 2.419894 2.419468 3.280043 3.279392 3.279298 3.278663 4.552067 4.551344 4.551523 4.550820 5.070437 5.069598 0.000000 2.666130 4.273314 3.618351 2.171206 5.381411 1.094304 6.517238 3.447646 5.637021 2.193328 7.693971 3.928939 6.968668 3.452960 7.890905 3.327414 0.000000 4.273399 2.666241 3.617988 5.380982 2.171154 6.517034 1.094302 5.636962 3.447779 7.693852 2.193499 6.968624 3.929072 7.890920 3.453043 3.326677 6.642738 0.000000 2.666280 4.272671 3.615959 2.171225 5.380208 3.447657 5.636348 1.094303 6.515338 3.928952 6.967634 2.193312 7.691920 3.452957 7.889232 3.326142 4.336626 5.030560 0.000000 4.272649 2.666359 3.615704 5.379624 2.171163 5.636029 3.447783 6.515042 1.094303 6.967322 3.929068 7.691658 2.193489 7.889033 3.453037 3.325418 5.030392 4.336575 6.640601 0.000000 4.619717 6.546663 5.340744 3.418485 7.645810 2.173341 8.628739 3.930060 7.982215 1.095199 9.812295 3.443595 9.252324 2.181054 10.093601 5.373392 2.525324 8.607547 5.024126 7.429442 0.000000 6.546936 4.620114 5.340457 7.645577 3.418201 8.628703 2.173307 7.982348 3.930169 9.812335 1.095186 9.252470 3.443646 10.093784 2.181051 5.372722 8.607686 2.525567 7.429806 5.024230 10.637912 0.000000 4.619785 6.546221 5.339095 3.418480 7.644938 3.930047 7.982206 2.173340 8.626822 3.443591 9.251942 1.095200 9.810260 2.181047 10.092265 5.372580 5.024114 7.430463 2.525304 8.605068 4.350058 9.706490 0.000000 6.546436 4.620175 5.338900 7.644610 3.418203 7.982113 3.930173 8.626784 2.173305 9.251854 3.443647 9.810246 1.095186 10.092295 2.181055 5.371933 7.430504 5.024233 8.605315 2.525552 9.706334 4.350080 10.635312 0.000000 5.332642 7.423674 6.017323 3.894385 8.552640 3.443458 9.220032 3.443462 9.218929 2.179228 10.459675 2.179228 10.458705 1.095155 11.027270 6.143399 4.359844 8.919852 4.359832 8.917851 2.512188 11.096832 2.512176 11.095210 0.000000 7.423804 5.332974 6.016924 8.552232 3.893903 9.219838 3.443415 9.218855 3.443409 10.459520 2.179180 10.458648 2.179177 11.027247 1.095166 6.142560 8.919817 4.359950 8.918043 4.359937 11.096621 2.512140 11.095167 2.512135 12.034245 0.000000 C13H10O3 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 0 204.13729999999993 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9346163 0.2104482 0.2016535 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= 5891 LenP2D= 19652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.99D-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 -725.811849979232 -725.672568932181 0.139281047051 -725.995508066373 -0.322939134192 -725.956377575139 0.039130491234 -726.077547874010 -0.121170298871 -726.115887973899 -0.038340099889 -726.116547640142 -0.000659666244 -726.116733457672 -0.000185817530 -726.116746574005 -0.000013116333 -726.116978193391 -0.000231619386 -726.116978235359 -0.000000041967 -726.116978515070 -0.000000279711 -726.116978679637 -0.000000164568 -726.116978723527 -0.000000043890 -726.116978723932 -0.000000000404 -726.116978723986 -0.000000000054 -726.116978724003 -0.000000000018 -726.116978724 17 7.225929034821e+02 -3.616648983896e+03 1.206653966039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662868. 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= 8.57D-15 1.23D-09 XBig12= 3.10D+02 8.51D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 1.07D+02 4.35D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 8.87D-01 2.15D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 7.18D-04 4.36D-03. 64 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 1.14D-07 4.13D-05. 15 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 1.21D-11 4.73D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 3.90D-15 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.127 0.026 143.236 -0.004 0.000 78.223 320.394 0.070 301.033 -0.017 0.001 156.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT870.100S 2017-04-14T21:42:52.000+02:00 -18.82416 -18.82399 -18.77359 -10.08238 -9.97818 -9.97806 -9.92125 -9.92122 -9.92112 -9.92109 -9.92065 -9.92064 -9.92054 -9.92053 -9.91769 -9.91759 -1.05643 -0.98215 -0.95445 -0.79274 -0.78671 -0.70698 -0.69141 -0.69123 -0.68196 -0.61537 -0.56624 -0.56493 -0.55915 -0.52429 -0.50395 -0.46241 -0.45966 -0.44480 -0.42939 -0.42556 -0.41360 -0.40524 -0.39941 -0.39007 -0.38826 -0.38168 -0.36697 -0.33575 -0.33297 -0.32719 -0.32266 -0.32215 -0.31920 -0.27536 -0.27298 -0.25283 -0.23952 -0.23911 -0.23349 -0.22995 -0.05140 -0.05124 -0.05049 -0.04587 -0.03475 0.03085 0.07585 0.07664 0.08911 0.09833 0.12246 0.12327 0.12846 0.13327 0.13355 0.13788 0.13988 0.14407 0.14843 0.16192 0.19903 0.20734 0.21033 0.21285 0.22488 0.22667 0.23742 0.26160 0.26327 0.26566 0.26818 0.27483 0.28695 0.30022 0.31175 0.32402 0.32581 0.34350 0.34460 0.34677 0.34966 0.35625 0.35746 0.36382 0.37265 0.37875 0.38637 0.38709 0.39578 0.39644 0.39878 0.40206 0.42324 0.42891 0.43311 0.43927 0.46036 0.46161 0.47360 0.47854 0.49011 0.50383 0.55698 0.58439 0.59063 0.60332 0.60432 0.60721 0.60831 0.62159 0.64206 0.64718 0.65138 0.67102 0.69681 0.70114 0.70996 0.73472 0.80279 0.82168 0.86238 0.87143 0.89553 0.89699 0.90727 0.92346 0.92717 0.93390 0.93674 0.95582 0.98229 0.99103 1.03124 1.03832 1.09777 1.10131 1.15167 1.16165 1.22677 1.22760 1.27869 1.29533 1.36280 1.46565 1.46828 1.64149 1.72632 1.74422 22.25247 22.30600 22.32509 22.50110 22.50283 22.54432 22.54547 22.61704 22.61733 22.64360 22.65068 22.75360 22.75605 41.49768 41.52660 41.53801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.287321 -0.286990 -0.207016 0.400279 0.400250 -0.346077 -0.345982 -0.345995 -0.345899 -0.195209 -0.195228 -0.195234 -0.195257 -0.236834 -0.236742 0.225152 0.249919 0.250018 0.249903 0.250000 0.232195 0.232254 0.232191 0.232253 0.232675 0.232696 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 O C C C C C C C C C C C C C -0.287321 -0.286990 -0.207016 0.400279 0.400250 -0.096158 -0.095964 -0.096091 -0.095899 0.036986 0.037026 0.036957 0.036995 -0.004159 -0.004046 0.225152 0.00000 -4.38172176e-03 4.26605269e-05 -1.77005541e-01 2.04127251e+02 2.60962635e-02 1.43236131e+02 -4.19743915e-03 1.82364731e-04 7.82233897e+01 -44.7064 -27.9571 0.0008 0.0011 0.0011 5.6885 6.9183 17.1367 36.7176 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 -44.7013 -27.9525 36.7139 48.6185 67.8165 113.5113 224.9625 243.2910 267.4075 377.6198 390.6600 408.2487 408.4534 474.9276 492.1241 504.4371 610.2612 610.4970 628.6025 650.1671 676.5717 690.2425 690.3686 746.8169 767.7396 778.1749 821.5942 832.8544 833.8587 912.2108 915.6795 936.7827 968.5893 968.8724 986.7090 989.8956 993.2509 993.4681 1018.3620 1020.7608 1074.2042 1074.8231 1118.1802 1150.8815 1167.6909 1172.1653 1172.2161 1178.9709 1199.1946 1303.9152 1305.0942 1384.9298 1385.2696 1441.0528 1442.0261 1471.6329 1473.2162 1599.8148 1601.4754 1607.2844 1608.4563 1663.1896 3134.6889 3134.7416 3145.1223 3145.2471 3158.7837 3158.9525 3168.6735 3168.7998 3177.0540 3177.1394 6.1118 3.7660 7.2304 5.9433 6.1324 6.2043 6.2547 5.5338 5.9189 6.0061 6.4967 2.8591 2.8633 4.0434 3.3602 7.6591 6.5368 6.5477 6.8558 5.3108 12.5203 1.9654 2.2105 1.8032 5.5262 1.9331 4.3258 1.2473 1.2470 1.7883 1.4430 4.4784 1.3780 1.3776 6.1292 5.7843 1.3303 1.3461 2.1724 2.0130 1.4969 1.4961 11.1255 2.2453 1.2342 1.0558 1.0558 1.3969 3.2031 1.3227 1.3190 10.1530 10.2148 2.2117 2.2194 2.2907 2.3161 6.3662 6.2614 6.9522 6.9896 12.4957 1.0852 1.0852 1.0893 1.0893 1.0934 1.0934 1.0969 1.0969 1.1012 1.1012 0.0072 0.0017 0.0057 0.0083 0.0166 0.0471 0.1865 0.1930 0.2494 0.5046 0.5842 0.2808 0.2814 0.5373 0.4795 1.1483 1.4343 1.4378 1.5961 1.3227 3.3767 0.5517 0.6207 0.5925 1.9191 0.6897 1.7204 0.5098 0.5108 0.8768 0.7128 2.3155 0.7617 0.7619 3.5158 3.3395 0.7733 0.7828 1.3274 1.2358 1.0177 1.0183 8.1958 1.7522 0.9915 0.8547 0.8548 1.1440 2.7140 1.3250 1.3237 11.4736 11.5492 2.7061 2.7191 2.9230 2.9617 9.6000 9.4615 10.5817 10.6541 20.3655 6.2827 6.2830 6.3484 6.3489 6.4282 6.4287 6.4887 6.4893 6.5488 6.5493 0.0044 0.0000 1.3441 1.5008 0.0000 1.9663 1.1199 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