Gaussian 09 GINC-KIMIK2019 CBGUSER 000272297 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 181.12220319999994 0 1 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11836.inp" -scrdir="/scratch/" chk=000272297.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272297 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 10 5 24 4 8 5 6 7 15 16 17 18 19 20 21 22 9 23 10 11 12 13 25 14 26 14 27 28 1.335 1.4307 0.9861 1.4871 1.2914 1.5595 1.5384 1.5353 1.1042 1.1042 1.0959 1.0952 1.0963 1.1014 1.0954 1.0931 1.4809 1.1032 1.4064 1.4058 1.3965 1.3975 1.094 1.398 1.0891 1.3989 1.0893 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 5 4 3 3 3 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 3 3 9 8 8 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 5 6 7 6 7 7 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 11 11 9 12 12 13 25 25 14 26 26 14 27 27 13 28 28 109.504 122.1861 104.9281 111.6195 110.5712 108.7598 109.8468 110.9256 111.6146 103.1704 108.8756 111.478 111.2753 110.1196 111.3355 111.8443 111.6881 106.7969 107.4598 107.4514 110.366 111.3215 112.6116 106.5936 107.9319 107.763 119.1589 125.8932 114.9472 121.5157 121.3962 117.0881 119.2002 117.5878 123.2114 120.796 119.0144 120.189 118.1436 121.0609 120.7954 120.4778 119.6633 119.8585 120.282 119.6734 120.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 8 8 8 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 23 23 8 8 11 11 8 8 10 10 1 1 9 9 9 9 25 25 10 10 26 26 11 11 27 27 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 14 14 14 14 4 15 16 5 6 7 9 23 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 1 12 1 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -56.4459 -176.2605 66.7803 174.1254 56.5005 -67.4922 179.9422 -0.3925 63.6935 178.4822 -58.1579 -176.7518 -61.9631 61.3968 -55.1774 59.6113 -177.0288 172.181 -68.4245 52.0489 56.8875 176.282 -63.2446 -64.0261 55.3684 175.8418 -62.7764 179.066 57.9125 52.5637 -65.594 173.2526 172.8333 54.6756 -66.4778 -154.5542 25.5016 25.7449 -154.1993 0.5985 -179.6958 -179.455 0.2507 179.54 -0.7439 -0.4066 179.3095 179.7441 -0.1298 0.0339 -179.84 0.2858 -179.9166 -179.4269 0.3706 -0.1693 179.928 179.7049 -0.1977 0.0134 179.9156 -179.7838 0.1185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5803 LenP2D= 19559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.36D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00305 0.00354 0.00456 0.00770 0.01619 0.01695 0.02015 0.02065 0.02073 0.02100 0.02109 0.02114 0.02117 0.02125 0.03083 0.04215 0.04727 0.05066 0.05291 0.05308 0.05565 0.05615 0.05641 0.06037 0.07628 0.11673 0.13708 0.14559 0.15514 0.15937 0.15995 0.16000 0.16001 0.16009 0.16022 0.16040 0.16080 0.16177 0.16409 0.17049 0.19652 0.20997 0.21941 0.21989 0.22890 0.23860 0.24957 0.25100 0.26682 0.28054 0.28653 0.31009 0.33061 0.33196 0.33235 0.33419 0.33587 0.34097 0.34146 0.34248 0.34349 0.34373 0.34568 0.34782 0.34872 0.34924 0.35198 0.39677 0.41530 0.42814 0.45042 0.45343 0.45922 0.46970 0.48769 0.52015 0.70118 RFO step: Lambda=-1.19420870D-08. 1 2 3 0.00158796 0.00000115 0.00000000 0.00000062 0.00000005 0.00000005 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 A45 A46 A47 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 2.67327 2.75571 1.89130 2.83085 2.46329 2.95628 2.91857 2.93489 2.08641 2.10187 2.08834 2.08881 2.09010 2.08472 2.08871 2.08767 2.79383 2.08767 2.67507 2.68955 2.65120 2.66036 2.06778 2.66944 2.06657 2.67974 2.06868 2.06903 1.81282 2.12701 1.81030 2.01801 1.86218 1.91803 1.91353 1.93607 1.93356 1.86442 1.93706 1.92468 1.90063 1.90325 1.91056 1.95794 1.94458 1.87125 1.88362 1.89300 1.92443 1.91710 1.93385 1.89149 1.90109 1.89508 2.12158 2.14784 2.01376 2.10833 2.13876 2.03609 2.06845 2.05508 2.15965 2.11377 2.05309 2.11631 2.06225 2.09195 2.12899 2.09799 2.09311 2.09209 2.09662 2.08686 2.09971 -0.68710 -2.78381 1.42661 2.50515 0.40424 -1.75787 3.12494 -0.01750 0.82221 2.88257 -1.31289 2.98955 -1.23327 0.85446 -1.16133 0.89904 2.98676 2.97942 -1.22878 0.89738 0.93808 3.01307 -1.14396 -1.18079 0.89420 3.02036 -1.03066 -3.11404 1.07539 0.91911 -1.16426 3.02517 3.04062 0.95725 -1.13651 3.12760 -0.01575 -0.01321 3.12663 0.00027 -3.14113 -3.13967 0.00211 3.14113 -0.00233 -0.00215 3.13757 3.14118 -0.00059 -0.00061 3.14081 0.00075 -3.14125 -3.13890 0.00228 -0.00091 3.14139 3.14085 -0.00002 0.00084 -3.14147 -3.14034 0.00053 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00009 0.00004 -0.00001 -0.00002 0.00002 0.00006 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00010 0.00001 0.00013 -0.00008 0.00001 -0.00004 -0.00004 0.00006 -0.00005 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00005 -0.00193 -0.00203 -0.00200 0.00019 0.00000 0.00025 0.00024 0.00021 0.00042 0.00042 0.00038 0.00036 0.00035 0.00031 0.00022 0.00020 0.00022 0.00010 0.00009 0.00011 0.00017 0.00016 0.00018 0.00004 0.00005 0.00005 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00025 -0.00023 -0.00007 -0.00005 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00009 -0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00006 0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00000 -0.00006 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00016 0.00004 -0.00002 0.00005 -0.00006 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00007 0.00004 0.00000 -0.00006 0.00005 0.00004 -0.00002 -0.00002 -0.00001 0.00008 0.00001 -0.00001 -0.00001 -0.00006 -0.00005 0.00004 0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00029 -0.00031 -0.00036 -0.00021 -0.00019 -0.00022 -0.00001 0.00013 0.00020 0.00019 0.00021 0.00023 0.00022 0.00024 0.00027 0.00027 0.00028 0.00057 0.00059 0.00056 0.00058 0.00061 0.00057 0.00054 0.00057 0.00053 -0.00011 -0.00014 -0.00012 -0.00016 -0.00018 -0.00017 -0.00015 -0.00017 -0.00016 -0.00005 -0.00003 -0.00018 -0.00017 0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00008 0.00005 -0.00006 0.00002 0.00002 0.00000 -0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00022 0.00015 -0.00001 0.00018 -0.00015 -0.00001 -0.00001 -0.00001 0.00007 -0.00006 0.00004 0.00004 -0.00010 0.00001 -0.00002 -0.00005 0.00006 0.00004 -0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00001 0.00001 -0.00003 -0.00007 0.00005 0.00003 0.00004 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00031 -0.00031 -0.00214 -0.00222 -0.00222 0.00018 0.00013 0.00044 0.00043 0.00041 0.00065 0.00064 0.00062 0.00063 0.00061 0.00060 0.00078 0.00080 0.00078 0.00069 0.00070 0.00069 0.00072 0.00073 0.00071 -0.00007 -0.00009 -0.00008 -0.00016 -0.00018 -0.00017 -0.00019 -0.00021 -0.00020 -0.00029 -0.00026 -0.00025 -0.00022 0.00004 0.00007 0.00001 0.00004 -0.00008 -0.00011 -0.00005 -0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00006 0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 2.67335 2.75576 1.89124 2.83087 2.46331 2.95628 2.91849 2.93488 2.08641 2.10187 2.08834 2.08883 2.09012 2.08471 2.08874 2.08767 2.79386 2.08766 2.67504 2.68953 2.65118 2.66037 2.06778 2.66943 2.06658 2.67974 2.06868 2.06903 1.81304 2.12715 1.81029 2.01819 1.86203 1.91802 1.91352 1.93606 1.93363 1.86435 1.93710 1.92472 1.90053 1.90326 1.91055 1.95789 1.94464 1.87129 1.88360 1.89299 1.92439 1.91715 1.93385 1.89150 1.90111 1.89505 2.12151 2.14789 2.01379 2.10837 2.13872 2.03610 2.06843 2.05508 2.15968 2.11376 2.05307 2.11635 2.06223 2.09194 2.12901 2.09799 2.09311 2.09209 2.09662 2.08685 2.09971 -0.68736 -2.78412 1.42630 2.50301 0.40203 -1.76008 3.12512 -0.01737 0.82265 2.88300 -1.31247 2.99020 -1.23263 0.85508 -1.16070 0.89965 2.98736 2.98020 -1.22798 0.89817 0.93876 3.01376 -1.14327 -1.18008 0.89493 3.02107 -1.03073 -3.11413 1.07531 0.91895 -1.16445 3.02500 3.04043 0.95704 -1.13670 3.12730 -0.01601 -0.01346 3.12642 0.00031 -3.14106 -3.13966 0.00215 3.14105 -0.00245 -0.00220 3.13749 3.14120 -0.00057 -0.00062 3.14081 0.00078 -3.14123 -3.13884 0.00234 -0.00093 3.14140 3.14084 -0.00002 0.00084 -3.14149 -3.14033 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.006406 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.805391e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 10 5 24 4 8 5 6 7 15 16 17 18 19 20 21 22 9 23 10 11 12 13 25 14 26 14 27 28 1.4146 1.4583 1.0008 1.498 1.3035 1.5644 1.5444 1.5531 1.1041 1.1123 1.1051 1.1054 1.106 1.1032 1.1053 1.1047 1.4784 1.1047 1.4156 1.4232 1.403 1.4078 1.0942 1.4126 1.0936 1.4181 1.0947 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 4 3 3 3 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 3 3 9 8 8 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 5 6 7 6 7 7 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 11 11 9 12 12 13 25 25 14 26 26 14 27 27 13 28 28 103.8669 121.8684 103.7227 115.6235 106.6952 109.8951 109.6373 110.9287 110.7851 106.8233 110.9853 110.2761 108.898 109.048 109.4673 112.1817 111.4165 107.2146 107.9234 108.4611 110.2617 109.8416 110.8015 108.3742 108.9247 108.5803 121.5576 123.0623 115.38 120.7982 122.5421 116.6596 118.5136 117.7475 123.7389 121.1104 117.6336 121.2559 118.158 119.8601 121.9819 120.2057 119.9264 119.8679 120.1273 119.568 120.3047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 8 8 8 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 23 23 8 8 11 11 8 8 10 10 1 1 9 9 9 9 25 25 10 10 26 26 11 11 27 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 14 14 14 4 15 16 5 6 7 9 23 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 1 12 1 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -39.3679 -159.5008 81.7387 143.5345 23.1615 -100.7183 179.0459 -1.0026 47.1089 165.1591 -75.223 171.2886 -70.6612 48.9567 -66.5391 51.5111 171.129 170.708 -70.4038 51.4162 53.7478 172.636 -65.544 -67.6544 51.2338 173.0539 -59.0527 -178.4213 61.6153 52.6613 -66.7073 173.3293 174.2149 54.8462 -65.1171 179.1983 -0.9022 -0.7568 179.1428 0.0153 -179.9736 -179.89 0.1211 179.9734 -0.1337 -0.1231 179.7698 179.9761 -0.0337 -0.0349 179.9553 0.0431 -179.9802 -179.8459 0.1307 -0.0524 179.9886 179.9576 -0.0014 0.0482 -179.9931 -179.9284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 181.12220319999994 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.624821 0.000000 4.057723 2.870347 0.000000 5.069231 2.474399 1.487135 0.000000 6.398539 1.430666 2.416313 1.559520 0.000000 5.470142 3.797759 2.502853 1.538445 2.518354 0.000000 5.101623 2.908843 2.484609 1.535315 2.532804 2.532035 0.000000 2.833505 4.109657 1.291406 2.434191 3.658085 3.005382 3.070242 0.000000 2.364777 4.989032 2.392542 3.792118 4.773951 4.392063 4.422600 1.480865 0.000000 1.334971 6.202619 3.639627 4.924950 6.048609 5.444705 5.269897 2.519612 1.406433 0.000000 3.622135 5.036397 2.889356 4.360122 4.944178 5.022446 5.245934 2.517600 1.405808 2.398958 0.000000 2.336432 7.241391 4.830041 6.203997 7.200322 6.748854 6.596522 3.818916 2.465695 1.396456 2.812698 0.000000 4.097043 6.250987 4.271931 5.750202 6.281029 6.399097 6.568550 3.800223 2.437415 2.762233 1.397498 2.425663 0.000000 3.603836 7.249396 5.070807 6.539817 7.286569 7.146574 7.149848 4.307596 2.826788 2.397151 2.427569 1.398039 1.398910 0.000000 7.254999 1.996467 3.403001 2.216371 1.104177 2.795581 2.795626 4.572998 5.791771 7.023316 6.033723 8.224271 7.379725 8.367317 0.000000 6.692686 2.070825 2.656024 2.213855 1.104236 2.787910 3.502827 3.868871 4.802652 6.168656 4.714338 7.220128 6.000289 7.133720 1.810347 0.000000 6.449985 4.066016 3.453285 2.189647 2.742793 1.095879 2.827365 4.055149 5.468005 6.503398 6.079569 7.824673 7.463716 8.233788 2.565950 3.103071 0.000000 4.892436 4.645415 2.851407 2.195474 3.492862 1.095192 2.766673 2.877614 4.257047 5.082596 5.127401 6.422928 6.448564 7.003217 3.791928 3.816479 1.758995 0.000000 5.752176 4.141352 2.724794 2.194389 2.800467 1.096325 3.495448 3.213715 4.388043 5.531813 4.782906 6.730277 6.111462 6.965369 3.194832 2.619648 1.767436 1.766787 0.000000 5.328558 2.503804 2.765599 2.178800 2.714696 3.488070 1.101372 3.448690 4.584042 5.406229 5.288715 6.636630 6.531961 7.118986 3.042184 3.734557 3.793713 3.811293 4.343145 0.000000 6.060667 3.322085 3.442896 2.186341 2.832447 2.752474 1.095399 4.070349 5.472027 6.311670 6.279731 7.657572 7.623774 8.227707 2.650725 3.851139 2.604575 3.034079 3.789321 1.761247 0.000000 4.359189 3.890116 2.757762 2.200590 3.505063 2.863746 1.093105 2.856182 4.171459 4.767099 5.231588 6.127107 6.490091 6.870270 3.836182 4.371548 3.289692 2.663176 3.844232 1.774609 1.767873 0.000000 2.540171 4.822229 2.134285 2.754607 4.216572 2.932189 3.087821 1.103168 2.188155 2.732622 3.431636 4.113633 4.598390 4.870258 4.966839 4.537801 3.918240 2.410954 3.305043 3.686484 3.966271 2.547127 0.000000 6.028727 0.986144 2.478350 2.631664 1.990319 4.054882 3.148429 3.638275 4.286004 5.485488 4.226564 6.429428 5.372341 6.367807 2.839129 2.381653 4.550909 4.794103 4.313060 2.657299 3.823254 3.955794 4.495038 0.000000 4.515895 4.369240 2.609418 3.966419 4.251185 4.653070 5.058379 2.725300 2.159838 3.393943 1.093961 3.906622 2.165013 3.418761 5.343092 3.857976 5.644589 4.981059 4.300411 5.097412 6.021809 5.263864 3.753203 3.602926 0.000000 2.588738 8.191311 5.773259 7.085936 8.163031 7.589282 7.338874 4.688584 3.449137 2.169250 3.901772 1.089106 3.417021 2.167888 9.159555 8.240771 8.647977 7.157268 7.627504 7.376853 8.379117 6.755010 4.807272 7.390298 4.995689 0.000000 5.186345 6.594325 4.940399 6.381320 6.690230 7.042256 7.306636 4.671529 3.420021 3.851548 2.155553 3.410792 1.089317 2.158911 7.788439 6.275031 8.073502 7.210128 6.648452 7.220845 8.337182 7.345156 5.543561 5.705459 2.486713 4.315711 0.000000 4.488432 8.213273 6.138331 7.614087 8.307650 8.221178 8.219872 5.397870 3.917051 3.389426 3.414134 2.156945 2.161694 1.090282 9.397351 8.114431 9.309377 8.077241 8.002887 8.148253 9.302081 7.936120 5.941766 7.303462 4.316830 2.495413 2.487113 0.000000 1.2917035 0.3441093 0.3021457 -9.94165 -9.93032 -9.92888 -9.92220 -9.92018 -9.91777 -9.91397 -9.88971 -9.88157 -1.15087 -0.92347 -0.85765 -0.80081 -0.73313 -0.69711 -0.69133 -0.62745 -0.61178 -0.60042 -0.57079 -0.54839 -0.50360 -0.49363 -0.46130 -0.44272 -0.43753 -0.43318 -0.42244 -0.41249 -0.40150 -0.38952 -0.37914 -0.35904 -0.35595 -0.34823 -0.34382 -0.33730 -0.33143 -0.31905 -0.31289 -0.30993 -0.28817 -0.25665 -0.23706 -0.22585 -0.21280 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29319 -18.74072 -14.00211 -9.99815 -9.95184 -9.94165 -9.93032 -9.92888 -9.92220 -9.92018 -9.91777 -9.91397 -9.88971 -9.88157 -1.15087 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13091 0.86137 1.02318 0.90589 1.42731 1.15627 1.36656 0.48816 0.33192 0.47634 1.13229 0.85955 0.94286 0.89170 1.09346 1.24085 1.12759 0.31681 0.45746 0.37654 1.15975 0.83034 0.87810 0.77122 0.93595 1.15251 0.82878 -0.05887 0.29187 0.27937 1.17441 0.81400 0.74083 0.46991 0.79087 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0.17098 0.51161 0.21897 0.51195 0.22973 0.51781 0.24638 0.51737 0.24492 2.0355 -0.7237 1.6918 2.7439 -79.0676 -82.7647 -85.6577 11.5977 -6.3325 2.2909 3.4291 -0.2681 -3.1610 11.5977 -6.3325 2.2909 94.1879 14.2044 5.9665 22.0672 -20.3929 20.1214 6.0043 0.6980 11.9087 -6.5724 -3436.0189 -788.5563 -357.4503 85.9748 -121.4832 -22.4001 -16.4556 8.5632 -25.1686 -777.5377 -718.8836 -195.9529 46.4012 5.3758 -26.7826 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 0 0 181.12220319999994 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.790007 0.000000 4.151441 2.686258 0.000000 5.100909 2.488565 1.498023 0.000000 6.306232 1.458259 2.408998 1.564397 0.000000 4.923759 3.831554 2.574961 1.544439 2.545002 0.000000 5.811103 3.031549 2.448031 1.553075 2.548018 2.551654 0.000000 2.847994 3.965295 1.303515 2.450542 3.575078 2.911383 3.313701 0.000000 2.432480 4.809856 2.429421 3.825837 4.746448 4.373324 4.567919 1.478430 0.000000 1.414631 6.193417 3.706618 4.966483 6.002616 5.197156 5.680563 2.516504 1.415588 0.000000 3.711494 4.661627 2.927635 4.424812 5.016427 5.311036 5.069646 2.544628 1.423246 2.416091 0.000000 2.411947 7.220191 4.912007 6.265246 7.200580 6.582107 6.934733 3.827538 2.485612 1.402955 2.835354 0.000000 4.201017 5.929953 4.333955 5.831615 6.382704 6.668248 6.430164 3.832614 2.465371 2.786442 1.407801 2.452999 0.000000 3.698641 7.097838 5.155184 6.623184 7.355351 7.214626 7.250261 4.334681 2.856617 2.415410 2.449802 1.412607 1.418057 0.000000 7.204002 2.068207 3.377144 2.205324 1.104083 2.880831 2.724381 4.520466 5.772008 7.001634 6.075787 8.237079 7.449313 8.425236 0.000000 6.232880 2.127296 2.764487 2.193535 1.112262 2.685704 3.503483 3.711685 4.801556 5.966976 5.115199 7.136745 6.424228 7.326233 1.804905 0.000000 5.982605 4.122467 3.499173 2.178110 2.723113 1.105104 2.851171 3.995124 5.461203 6.301295 6.336775 7.687047 7.712628 8.305677 2.620399 2.896476 0.000000 4.445783 4.683819 2.958823 2.212724 3.524021 1.105353 2.761426 2.918022 4.332233 4.939545 5.447297 6.341607 6.745028 7.127077 3.845952 3.753406 1.779349 0.000000 4.662438 4.133075 2.808871 2.203652 2.850211 1.106035 3.520680 2.928019 4.251306 4.966800 5.222971 6.312639 6.513171 6.980744 3.349058 2.541033 1.787979 1.794266 0.000000 6.331743 2.643714 2.682924 2.194480 2.729116 3.508106 1.103186 3.712110 4.738412 5.969040 4.931719 7.102297 6.235564 7.208598 2.936329 3.788213 3.813344 3.810314 4.368257 0.000000 6.675377 3.513551 3.418371 2.190671 2.839431 2.754051 1.105300 4.275385 5.605629 6.673667 6.150866 7.965854 7.522266 8.332186 2.571098 3.790560 2.608543 2.996345 3.806679 1.790934 0.000000 5.291129 3.984212 2.713068 2.202532 3.516634 2.851183 1.104748 3.176890 4.347992 5.279931 5.006095 6.524619 6.295329 6.957803 3.781438 4.362369 3.308193 2.618771 3.825171 1.796671 1.794522 0.000000 2.424650 4.719610 2.119167 2.719337 4.029898 2.580844 3.543117 1.104748 2.192339 2.685640 3.495079 4.088174 4.657467 4.894689 4.840882 4.101288 3.669443 2.262261 2.560624 4.204374 4.347423 3.229257 0.000000 6.049231 1.000835 2.064227 2.441963 1.956468 3.865273 3.065714 3.271408 3.927032 5.331942 3.675205 6.292743 4.934850 6.116346 2.838264 2.475429 4.404437 4.589154 4.098397 2.654502 3.816795 3.818176 4.168307 0.000000 4.586775 3.767918 2.598630 4.014249 4.360215 5.142963 4.601169 2.740070 2.160464 3.402490 1.094223 3.929414 2.185814 3.449670 5.393154 4.556036 6.073415 5.446476 5.149722 4.287903 5.658036 4.733563 3.824631 2.768108 0.000000 2.623671 8.245308 5.852001 7.132407 8.135451 7.287257 7.793543 4.682598 3.462799 2.166094 3.928568 1.093583 3.456796 2.197224 9.152698 8.033191 8.383605 6.943548 6.975767 8.036483 8.791281 7.303016 4.744723 7.337087 5.022437 0.000000 5.295705 6.178117 5.001988 6.475725 6.844601 7.455258 7.012096 4.714316 3.453909 3.881139 2.172084 3.443025 1.094697 2.180685 7.892762 6.910712 8.456629 7.618349 7.324897 6.664529 8.097823 6.964368 5.624342 5.196996 2.521718 4.364125 0.000000 4.581003 8.071071 6.230937 7.706784 8.397881 8.306424 8.309160 5.429533 3.951502 3.410366 3.442375 2.172702 2.185531 1.094885 9.473335 8.350500 9.397842 8.209685 8.050282 8.221890 9.397691 8.002979 5.968795 7.082272 4.358374 2.532223 2.515698 0.000000 1.2599905 0.3505270 0.2933588 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= 164 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5796 LenP2D= 19515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.47D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -656.264201596239 -656.314838757941 -0.050637161703 -656.482167740143 -0.167328982202 -656.501907212146 -0.019739472003 -656.525222772191 -0.023315560045 -656.527718689384 -0.002495917194 -656.527872470669 -0.000153781285 -656.527883696447 -0.000011225777 -656.527885978628 -0.000002282181 -656.527986082634 -0.000100104006 -656.527986347233 -0.000000264599 -656.527986269173 0.000000078060 -656.527986450391 -0.000000181218 -656.527986455644 -0.000000005253 -656.527986456403 -0.000000000758 -656.527986456456 -0.000000000053 -656.527986456462 -0.000000000007 -656.527986456 17 6.538891990618e+02 -3.268225279883e+03 1.090734773741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.00820258e-01 -2.84737070e-01 6.65593094e-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 27 28 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010747372 -0.056618874 -0.018015334 -0.002354525 0.012555478 -0.019749421 -0.006863730 0.009461348 -0.003454425 -0.008634177 0.001970507 0.009506871 -0.003322616 -0.005417622 0.000801653 0.001034796 -0.002531038 0.003081688 -0.001169357 0.003390363 -0.009075144 0.011662089 -0.000615592 -0.001139391 -0.006001081 -0.004325500 0.000823167 0.009744388 0.039076289 0.014663138 -0.005461868 0.009831124 0.002940886 0.004518959 -0.000672357 -0.001101959 -0.002012315 0.011252427 0.003747712 0.011427297 0.002987120 -0.001164836 0.000980995 -0.003645523 0.004744151 0.001509900 -0.004170215 0.007849079 -0.006402505 -0.000359491 -0.001177407 0.004078691 -0.005552021 -0.000933855 0.002043741 0.004380249 0.004364442 0.000816548 0.001749598 -0.001070012 -0.006192534 -0.001766102 0.002584791 0.005961966 -0.005662983 0.001596656 -0.003798541 -0.003577550 -0.001601804 0.006329818 -0.000604464 0.002130816 -0.001649463 -0.001963207 -0.000108142 0.000595855 -0.003787938 -0.001563615 0.000731377 0.003535340 0.001433333 0.003173663 0.001080634 -0.000113039 0.056618874 0.009537949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.539143390207 -656.540418948386 -0.001275558179 -656.540413018008 0.000005930378 -656.540424139110 -0.000011121102 -656.540425887491 -0.000001748380 -656.540470150654 -0.000044263164 -656.540470364174 -0.000000213520 -656.540470298840 0.000000065334 -656.540470389681 -0.000000090841 -656.540470392869 -0.000000003188 -656.540470393295 -0.000000000427 -656.540470393341 -0.000000000046 -656.540470393348 -0.000000000007 -656.540470393 13 6.532931248066e+02 -3.255916581296e+03 1.084893733411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.286628 -18.735244 -14.009715 -10.004130 -9.956112 -9.948444 -9.939466 -9.933228 -9.932741 -9.930659 -9.926707 -9.924666 -9.896310 -9.887728 -1.114110 -0.911229 -0.855269 -0.801764 -0.733488 -0.699194 -0.695401 -0.629341 -0.609871 -0.600487 -0.570268 -0.547367 -0.501727 -0.488337 -0.458001 -0.439310 -0.432341 -0.425121 -0.413441 -0.405803 -0.405284 -0.393071 -0.374731 -0.360733 -0.356418 -0.350285 -0.340678 -0.337491 -0.335599 -0.322586 -0.316259 -0.313829 -0.293695 -0.259437 -0.241612 -0.231206 -0.218815 -0.199291 -0.096854 -0.052772 -0.014238 0.031538 0.071973 0.080483 0.094025 0.097710 0.110494 0.116108 0.118919 0.124840 0.126916 0.132165 0.136639 0.146064 0.160578 0.163857 0.182422 0.183530 0.189807 0.200278 0.204676 0.214166 0.222063 0.226470 0.233159 0.249049 0.255167 0.263296 0.270047 0.278358 0.289161 0.299541 0.312818 0.319695 0.327017 0.338291 0.341745 0.348035 0.352434 0.365579 0.369747 0.378863 0.383734 0.388630 0.396816 0.399687 0.403986 0.408132 0.413301 0.430871 0.452842 0.461496 0.486605 0.502697 0.525345 0.532839 0.550909 0.572172 0.594597 0.612636 0.632787 0.635654 0.638885 0.682357 0.691233 0.714109 0.790785 0.809431 0.822787 0.877823 0.881669 0.897421 0.904323 0.922914 0.935918 0.951368 0.967172 0.983207 0.988972 0.996942 1.048889 1.059171 1.067518 1.088786 1.099874 1.106923 1.129042 1.144915 1.148806 1.168564 1.211847 1.237965 1.254107 1.266313 1.281502 1.312589 1.442369 1.543144 1.687993 1.913260 22.258226 22.492261 22.497639 22.543758 22.574266 22.602829 22.628679 22.643973 22.648849 22.671240 22.754752 31.540724 41.519455 52.977062 37.167929 29.118606 22.045982 15.956321 15.954271 15.960249 15.953112 15.958895 15.956239 15.954486 15.954518 15.955792 15.956036 15.956252 3.670301 2.434553 1.954243 1.584957 1.553171 1.663995 1.792555 1.359006 1.533445 1.581199 1.646153 1.685881 1.437549 1.784550 1.555292 1.592587 1.439864 1.324625 1.351608 1.637355 1.649324 1.175770 1.355269 1.337294 1.846988 1.348256 1.585237 1.541014 1.571071 1.329999 1.491705 1.771829 1.250083 1.989487 1.368486 1.577006 1.844942 2.181222 1.593123 1.584844 1.605170 2.510037 1.695704 1.237789 1.816398 1.304293 1.395105 1.421065 1.209983 1.192971 1.283157 1.225900 1.204120 1.602793 1.210291 0.971965 1.143894 1.276561 1.449413 1.275056 1.416231 1.324182 1.679705 1.435040 1.392920 1.335577 1.449499 1.534814 1.292789 1.619748 1.511765 1.302136 1.457419 1.446823 1.701560 1.597057 1.721324 1.644922 1.709876 1.886802 2.005105 1.651854 1.902370 1.775344 2.056599 2.531565 1.634978 1.955179 2.077272 1.994197 2.342305 2.353521 1.562749 2.288950 1.897067 2.017414 1.858201 2.350789 3.113356 2.155193 2.276709 2.153330 2.475501 2.704813 2.403508 2.347875 2.568144 2.606280 2.882590 2.976254 2.913638 3.105559 3.186785 3.106790 3.034383 2.887840 3.062941 2.760288 2.695762 2.946550 2.901270 2.882396 2.762686 2.657622 2.747610 2.847539 2.707931 2.658791 2.658087 2.786727 2.732580 2.919445 2.813318 2.725850 3.060753 2.827332 2.863293 3.934505 4.787848 6.425470 57.409477 57.413687 57.408371 57.407164 57.401026 57.398415 57.398421 57.389854 57.382718 57.393413 57.381839 80.068401 105.850474 135.435076 6.532931248066D+02 PT2302S 2018-03-14T20:03:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.167912 -0.439113 -0.069024 0.209141 -0.359736 -0.737917 -0.712722 -0.318470 0.189664 0.212015 -0.330949 -0.385994 -0.243358 -0.184993 0.199139 0.199118 0.227751 0.218337 0.228926 0.249119 0.217944 0.222519 0.229847 0.345392 0.269427 0.258320 0.235812 0.237716 0.00000 -9.94844 -9.93947 -9.93323 -9.93274 -9.93066 -9.92671 -9.92467 -9.89631 -9.88773 -1.11411 -0.91123 -0.85527 -0.80176 -0.73349 -0.69919 -0.69540 -0.62934 -0.60987 -0.60049 -0.57027 -0.54737 -0.50173 -0.48834 -0.45800 -0.43931 -0.43234 -0.42512 -0.41344 -0.40580 -0.40528 -0.39307 -0.37473 -0.36073 -0.35642 -0.35028 -0.34068 -0.33749 -0.33560 -0.32259 -0.31626 -0.31383 -0.29370 -0.25944 -0.24161 -0.23121 -0.21881 -0.19929 -0.09685 -0.05277 -0.01424 0.03154 0.07197 0.08048 0.09402 0.09771 0.11049 0.11611 0.11892 0.12484 0.12692 0.13216 0.13664 0.14606 0.16058 0.16386 0.18242 0.18353 0.18981 0.20028 0.20468 0.21417 0.22206 0.22647 0.23316 0.24905 0.25517 0.26330 0.27005 0.27836 0.28916 0.29954 0.31282 0.31970 0.32702 0.33829 0.34175 0.34803 0.35243 0.36558 0.36975 0.37886 0.38373 0.38863 0.39682 0.39969 0.40399 0.40813 0.41330 0.43087 0.45284 0.46150 0.48660 0.50270 0.52534 0.53284 0.55091 0.57217 0.59460 0.61264 0.63279 0.63565 0.63889 0.68236 0.69123 0.71411 0.79078 0.80943 0.82279 0.87782 0.88167 0.89742 0.90432 0.92291 0.93592 0.95137 0.96717 0.98321 0.98897 0.99694 1.04889 1.05917 1.06752 1.08879 1.09987 1.10692 1.12904 1.14492 1.14881 1.16856 1.21185 1.23796 1.25411 1.26631 1.28150 1.31259 1.44237 1.54314 1.68799 1.91326 22.25823 22.49226 22.49764 22.54376 22.57427 22.60283 22.62868 22.64397 22.64885 22.67124 22.75475 31.54072 41.51946 52.97706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.28663 -18.73524 -14.00971 -10.00413 -9.95611 -9.94844 -9.93947 -9.93323 -9.93274 -9.93066 -9.92671 -9.92467 -9.89631 -9.88773 -1.11411 -0.91123 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13098 0.86133 1.02519 0.91845 1.42089 1.12634 1.36896 0.49882 0.36223 0.49347 1.13235 0.85949 0.94624 0.90457 1.08232 1.10607 1.25093 0.29922 0.39030 0.47121 1.15975 0.83034 0.87495 0.78042 0.93233 1.12056 0.85769 -0.04031 0.31691 0.27557 1.17445 0.81400 0.73978 0.47719 0.78419 0.86882 0.88087 0.01384 0.02256 0.04230 1.17443 0.81416 0.74252 0.62003 0.93198 0.75585 0.88897 0.17722 0.07643 0.14635 1.17423 0.81429 0.72282 0.71713 0.92408 0.88872 0.90227 0.24292 0.16661 0.19389 1.17426 0.81428 0.72674 0.68972 0.91364 0.93196 0.85814 0.20753 0.23124 0.13481 1.17441 0.81405 0.76826 0.54857 0.89610 0.93687 0.75202 -0.00506 0.23178 0.21103 1.17432 0.81389 0.75277 0.45341 0.90339 0.90744 0.81177 -0.12844 -0.13665 0.19878 1.17454 0.81380 0.77983 0.35637 0.97533 0.68529 0.82028 -0.03563 0.04549 0.18523 1.17440 0.81399 0.75640 0.55418 0.94912 0.89928 0.75469 0.11631 0.10179 0.20980 1.17434 0.81414 0.75141 0.53946 0.91832 0.91860 0.79694 0.11480 0.09657 0.23761 1.17440 0.81416 0.75409 0.52756 0.90821 0.92638 0.77633 -0.03582 0.15577 0.23374 1.17444 0.81416 0.75938 0.51916 0.94417 0.89317 0.75755 0.11415 0.00222 0.21278 0.51644 0.28339 0.51511 0.29524 0.50878 0.26034 0.51000 0.27293 0.50900 0.26319 0.50678 0.24481 0.50973 0.28003 0.51072 0.27220 0.51276 0.24321 0.47187 0.18118 0.51097 0.22355 0.50910 0.23263 0.51454 0.24965 0.51442 0.24725 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 27 28 F O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.206669 -0.442678 -0.108216 0.181998 -0.327945 -0.746961 -0.682321 -0.328024 0.249321 0.199484 -0.329973 -0.362207 -0.234806 -0.191182 0.200175 0.189648 0.230886 0.217062 0.227810 0.248410 0.210238 0.217080 0.244032 0.346945 0.265478 0.258266 0.235813 0.238338 0.00000 8.99120918e-01 -5.46195239e-01 6.16028251e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2853 -1.3883 0.1566 2.6786 -76.2927 -86.9269 -85.0626 15.8673 -3.1233 -0.8005 6.4680 -4.1662 -2.3018 15.8673 -3.1233 -0.8005 90.6408 1.5795 -17.3412 33.3090 -30.2577 1.6867 -2.1727 -0.9061 -15.3574 -4.2435 -3360.4192 -881.2770 -312.2985 102.5792 -33.0934 19.7653 64.1214 -10.1015 74.7162 -827.9915 -694.1465 -201.0080 15.8032 -20.8284 -33.3415 0 -656.5404704 5.747E-9 8.303E-6 4.8088202,-3.0974638,-1.7113564,11.7969324,-2.3220891,-0.5951881 C01 [X(C11H14F1N1O1)] 0.8991209 -0.5461952 0.0616028 @ -0.000003814 -0.000009653 0.000003626 0.000022883 -0.000005263 -0.000009210 0.000016649 0.000004602 -0.000014835 -0.000026083 -0.000014575 0.000021196 -0.000016043 -0.000009579 0.000001970 -0.000008673 0.000010216 -0.000013903 0.000008892 0.000011078 0.000006897 0.000000020 -0.000005489 0.000002604 0.000023071 0.000006864 0.000001509 0.000005808 0.000011982 -0.000001478 -0.000012991 -0.000003231 0.000000262 -0.000004868 0.000011623 -0.000002151 0.000006205 0.000001202 0.000002178 -0.000000828 -0.000005715 0.000004126 0.000000803 0.000003111 0.000001680 0.000004959 -0.000008674 -0.000000829 -0.000000840 0.000001898 -0.000001586 0.000008207 0.000000829 -0.000002319 -0.000001118 -0.000001440 0.000004806 0.000000465 0.000000977 0.000001936 -0.000007559 -0.000008312 -0.000008190 -0.000000507 -0.000003237 -0.000002491 0.000001267 -0.000001715 -0.000001021 -0.000013296 0.000017371 -0.000001385 -0.000001969 -0.000002791 0.000000289 0.000000631 -0.000003487 0.000002765 -0.000000801 0.000001035 0.000001926 -0.000000468 0.000000372 0.000001625 181.12220319999994 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000272297 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.12220319999994 0 1 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12624.inp" -scrdir="/scratch/" chk=000272297-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272297 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000037 0.047754 0.013623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.716582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.1892543583 168 392 168 52 52 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 28 28 28 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 0 0 181.12220319999994 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.790006 0.000000 4.151440 2.686258 0.000000 5.100909 2.488564 1.498024 0.000000 6.306231 1.458259 2.408999 1.564396 0.000000 4.923759 3.831554 2.574962 1.544439 2.545002 0.000000 5.811103 3.031549 2.448032 1.553075 2.548018 2.551654 0.000000 2.847995 3.965294 1.303515 2.450542 3.575077 2.911383 3.313701 0.000000 2.432480 4.809855 2.429420 3.825837 4.746447 4.373324 4.567919 1.478430 0.000000 1.414631 6.193417 3.706618 4.966484 6.002616 5.197156 5.680564 2.516504 1.415588 0.000000 3.711495 4.661626 2.927635 4.424812 5.016427 5.311036 5.069646 2.544628 1.423247 2.416091 0.000000 2.411948 7.220191 4.912007 6.265246 7.200580 6.582108 6.934733 3.827539 2.485613 1.402955 2.835354 0.000000 4.201017 5.929953 4.333955 5.831616 6.382704 6.668249 6.430165 3.832614 2.465372 2.786442 1.407801 2.452999 0.000000 3.698640 7.097838 5.155183 6.623184 7.355351 7.214625 7.250261 4.334681 2.856617 2.415409 2.449802 1.412606 1.418057 0.000000 7.204002 2.068206 3.377145 2.205324 1.104083 2.880831 2.724382 4.520466 5.772007 7.001634 6.075786 8.237080 7.449313 8.425235 0.000000 6.232880 2.127295 2.764487 2.193535 1.112261 2.685704 3.503483 3.711685 4.801555 5.966977 5.115199 7.136746 6.424229 7.326233 1.804904 0.000000 5.982606 4.122467 3.499174 2.178111 2.723113 1.105104 2.851171 3.995124 5.461203 6.301296 6.336775 7.687048 7.712629 8.305677 2.620399 2.896476 0.000000 4.445784 4.683819 2.958823 2.212724 3.524021 1.105353 2.761426 2.918023 4.332233 4.939545 5.447297 6.341607 6.745029 7.127077 3.845952 3.753406 1.779349 0.000000 4.662438 4.133074 2.808871 2.203652 2.850211 1.106034 3.520680 2.928019 4.251305 4.966800 5.222971 6.312640 6.513171 6.980744 3.349058 2.541033 1.787980 1.794266 0.000000 6.331743 2.643714 2.682924 2.194480 2.729116 3.508107 1.103187 3.712110 4.738411 5.969041 4.931718 7.102297 6.235564 7.208597 2.936330 3.788213 3.813344 3.810314 4.368258 0.000000 6.675377 3.513551 3.418371 2.190670 2.839431 2.754051 1.105300 4.275384 5.605628 6.673667 6.150866 7.965854 7.522266 8.332186 2.571099 3.790560 2.608543 2.996345 3.806679 1.790934 0.000000 5.291130 3.984212 2.713067 2.202531 3.516633 2.851183 1.104747 3.176889 4.347992 5.279931 5.006094 6.524620 6.295329 6.957803 3.781438 4.362368 3.308193 2.618772 3.825171 1.796670 1.794522 0.000000 2.424651 4.719610 2.119167 2.719337 4.029897 2.580843 3.543117 1.104749 2.192339 2.685641 3.495080 4.088175 4.657468 4.894689 4.840881 4.101288 3.669443 2.262261 2.560623 4.204374 4.347423 3.229257 0.000000 6.049232 1.000835 2.064228 2.441964 1.956468 3.865273 3.065714 3.271408 3.927033 5.331942 3.675205 6.292744 4.934851 6.116346 2.838264 2.475429 4.404437 4.589154 4.098398 2.654502 3.816795 3.818176 4.168308 0.000000 4.586774 3.767919 2.598629 4.014249 4.360215 5.142963 4.601169 2.740069 2.160463 3.402490 1.094222 3.929414 2.185814 3.449670 5.393154 4.556036 6.073415 5.446476 5.149721 4.287903 5.658036 4.733563 3.824631 2.768109 0.000000 2.623671 8.245308 5.852000 7.132407 8.135451 7.287257 7.793543 4.682598 3.462800 2.166094 3.928569 1.093583 3.456796 2.197225 9.152698 8.033191 8.383605 6.943548 6.975767 8.036483 8.791280 7.303016 4.744723 7.337088 5.022437 0.000000 5.295706 6.178117 5.001987 6.475726 6.844601 7.455258 7.012097 4.714317 3.453909 3.881139 2.172085 3.443025 1.094697 2.180685 7.892762 6.910713 8.456630 7.618350 7.324897 6.664529 8.097823 6.964369 5.624343 5.196996 2.521718 4.364125 0.000000 4.581002 8.071071 6.230936 7.706784 8.397880 8.306425 8.309161 5.429533 3.951502 3.410366 3.442375 2.172701 2.185531 1.094885 9.473334 8.350501 9.397843 8.209685 8.050282 8.221890 9.397691 8.002979 5.968795 7.082272 4.358373 2.532223 2.515698 0.000000 C11H14FNO 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 0 0 181.12220319999994 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2599905 0.3505270 0.2933588 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= 6328 NPrTT= 32214 LenC2= 5796 LenP2D= 19515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.47D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -656.296100341267 -656.318726885223 -0.022626543956 -656.489892552406 -0.171165667184 -656.527073849020 -0.037181296614 -656.536192101938 -0.009118252917 -656.540174339090 -0.003982237152 -656.540439296142 -0.000264957053 -656.540453096821 -0.000013800679 -656.540457280454 -0.000004183633 -656.540439000958 0.000018279495 -656.540439074965 -0.000000074007 -656.540439148124 -0.000000073159 -656.540439220545 -0.000000072421 -656.540439225514 -0.000000004969 -656.540439225757 -0.000000000244 -656.540439225798 -0.000000000040 -656.540439225818 -0.000000000021 -656.540439226 17 6.532932980305e+02 -3.255916916786e+03 1.084893925171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 4.37D+02 1.59D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.05D+02 1.99D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 6.30D-01 1.25D-01. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.53D-04 1.61D-03. 48 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 2.11D-08 2.01D-05. 4 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 2.71D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 7.01D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 390 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.885 -6.787 130.255 -1.609 -2.903 76.247 354.871 6.046 259.389 -4.646 -8.761 114.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1247.500S 2018-03-14T20:08:33.000+01:00 -24.28662 -18.73524 -14.00971 -10.00413 -9.95611 -9.94844 -9.93947 -9.93322 -9.93273 -9.93066 -9.92670 -9.92466 -9.89631 -9.88773 -1.11411 -0.91122 -0.85527 -0.80176 -0.73349 -0.69919 -0.69540 -0.62934 -0.60987 -0.60049 -0.57027 -0.54737 -0.50172 -0.48833 -0.45800 -0.43931 -0.43234 -0.42512 -0.41344 -0.40580 -0.40528 -0.39307 -0.37473 -0.36073 -0.35642 -0.35028 -0.34068 -0.33749 -0.33560 -0.32258 -0.31626 -0.31383 -0.29369 -0.25943 -0.24161 -0.23121 -0.21881 -0.19929 -0.09685 -0.05277 -0.01423 0.03155 0.07197 0.08048 0.09403 0.09771 0.11050 0.11611 0.11892 0.12484 0.12692 0.13217 0.13664 0.14606 0.16058 0.16386 0.18243 0.18353 0.18982 0.20027 0.20469 0.21417 0.22207 0.22647 0.23316 0.24910 0.25518 0.26331 0.27006 0.27838 0.28918 0.29954 0.31281 0.31970 0.32703 0.33828 0.34175 0.34803 0.35243 0.36560 0.36974 0.37891 0.38375 0.38865 0.39684 0.39969 0.40397 0.40814 0.41332 0.43086 0.45284 0.46150 0.48658 0.50271 0.52536 0.53284 0.55093 0.57216 0.59459 0.61260 0.63278 0.63566 0.63889 0.68237 0.69121 0.71411 0.79080 0.80941 0.82279 0.87783 0.88168 0.89743 0.90432 0.92292 0.93591 0.95136 0.96718 0.98320 0.98897 0.99696 1.04890 1.05916 1.06751 1.08878 1.09987 1.10693 1.12905 1.14491 1.14881 1.16857 1.21184 1.23797 1.25413 1.26631 1.28150 1.31259 1.44236 1.54318 1.68800 1.91325 22.25823 22.49226 22.49764 22.54376 22.57427 22.60283 22.62868 22.64398 22.64885 22.67124 22.75476 31.54073 41.51946 52.97707 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 27 28 F O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.206668 -0.442677 -0.108275 0.182039 -0.327914 -0.746977 -0.682345 -0.327872 0.249146 0.199441 -0.329838 -0.362103 -0.234846 -0.191191 0.200176 0.189635 0.230886 0.217062 0.227814 0.248412 0.210241 0.217075 0.243994 0.346933 0.265443 0.258247 0.235821 0.238342 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 F O N C C C C C C C C C C C -0.206668 -0.095744 -0.108275 0.182039 0.061897 -0.071215 -0.006617 -0.083877 0.249146 0.199441 -0.064395 -0.103856 0.000975 0.047150 0.00000 8.87261883e-01 5.61899444e-01 8.80450687e-02 2.02884870e+02 -6.78749331e+00 1.30255448e+02 -1.60935890e+00 -2.90305900e+00 7.62465937e+01 -8.6407 -1.2465 -0.0008 -0.0008 -0.0001 5.2433 20.0221 68.6751 77.4329 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 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|A|A|A|A|A|A 19.6332 68.6723 77.4080 111.2118 128.0963 195.4579 204.6451 211.6884 224.0097 249.5046 270.2616 295.8677 328.3305 362.3633 423.9925 437.8158 483.9781 485.7119 511.3989 544.5094 564.6330 592.7972 618.7860 728.9934 743.4168 768.9752 796.8247 853.6471 866.8043 868.9079 895.2858 930.3068 955.9329 968.0317 988.0080 995.5334 1003.5030 1019.4428 1027.4526 1083.4035 1137.5728 1165.4002 1171.1531 1191.4058 1213.4020 1224.3545 1236.2643 1282.0159 1316.1900 1356.5321 1369.6441 1381.9045 1390.8986 1404.1127 1441.4896 1457.1617 1460.8936 1470.3321 1475.2965 1481.0161 1483.3032 1578.3209 1617.7558 1625.6412 2942.7508 2977.6327 2985.6306 3026.9803 3060.3589 3074.2777 3077.4053 3085.0565 3101.2720 3142.2255 3157.0135 3170.9551 3182.0311 3399.9230 4.8425 4.1843 4.6090 3.0109 4.7720 2.9262 2.6219 1.8868 2.6251 1.1064 2.4740 3.0091 2.4570 3.7147 3.5931 2.8742 3.7119 3.5645 6.6003 3.7138 2.7534 2.3634 2.0638 3.8663 5.2960 1.2534 4.6008 4.3865 2.2252 1.5463 2.1876 1.3997 1.3508 1.4214 1.6090 1.5478 2.4518 1.5697 1.9857 2.5905 1.4005 1.1992 1.7214 2.9350 2.4592 2.1788 1.8818 1.7793 1.3013 1.8062 1.2331 1.2322 1.9249 1.6139 2.4759 1.0582 1.0510 2.4456 1.1185 1.0633 1.0684 6.8030 7.0657 6.9976 1.0680 1.0357 1.0350 1.0870 1.0955 1.0997 1.0993 1.0996 1.0999 1.0862 1.0906 1.0956 1.0993 1.0636 0.0011 0.0116 0.0163 0.0219 0.0461 0.0659 0.0647 0.0498 0.0776 0.0406 0.1065 0.1552 0.1561 0.2874 0.3806 0.3246 0.5123 0.4955 1.0170 0.6488 0.5172 0.4893 0.4656 1.2106 1.7245 0.4367 1.7211 1.8833 0.9851 0.6879 1.0331 0.7138 0.7272 0.7848 0.9254 0.9038 1.4547 0.9611 1.2350 1.7915 1.0678 0.9596 1.3911 2.4546 2.1333 1.9243 1.6945 1.7230 1.3282 1.9583 1.3629 1.3864 2.1941 1.8747 3.0311 1.3238 1.3216 3.1151 1.4343 1.3741 1.3850 9.9848 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