Gaussian 09 GINC-KIMIK2028 CBGUSER 000223103 EM64L-G09RevD.01 3-Dec-2017 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 245.97717319999992 0 1 AuxInfo=1/0/N:10,8,6,7,9,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IFOC3C3C3C3C3C3CHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7556.inp" -scrdir="/scratch/" chk=000223103.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 000223103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 19 16 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 18.9984033 15.9949146 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 5 1 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 6 7 7 8 8 10 10 10 5 9 4 10 5 6 7 8 11 9 12 9 13 14 15 16 2.0993 1.3355 1.3723 1.4514 1.4092 1.4053 1.3887 1.396 1.0865 1.4017 1.0933 1.3981 1.0909 1.0931 1.0931 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 2 2 7 3 3 3 14 14 15 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 5 6 6 4 7 7 8 11 11 9 12 12 9 13 13 7 8 8 14 15 16 15 16 16 117.7657 113.3327 125.7304 120.937 119.2891 120.3526 120.3583 119.2308 121.0447 119.7245 117.7171 121.2706 121.0123 118.6671 120.3545 120.9784 118.3221 118.5882 123.0897 110.4531 110.4542 101.2652 112.3085 110.9204 110.9204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 3 3 6 6 3 3 5 5 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 13 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 14 15 16 1 7 1 7 8 11 8 11 9 12 9 12 9 13 9 13 2 8 2 8 2 7 2 7 179.9945 -0.0084 62.4358 -62.4188 -179.9917 0.0005 179.9994 -179.9968 0.0021 -179.9984 -0.0002 -0.0015 179.9968 179.9973 -0.0025 -0.0016 179.9987 0.0004 179.9997 -179.9978 0.0015 -179.9997 0.0006 0.0001 -179.9997 -179.9998 0.0 0.001 -179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2471 LenP2D= 9097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 5.53D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01011 0.01999 0.02027 0.02058 0.02073 0.02089 0.02093 0.02115 0.02128 0.02135 0.02172 0.10008 0.10627 0.14205 0.15849 0.16000 0.16000 0.16006 0.16070 0.16851 0.18270 0.22483 0.24655 0.25000 0.25030 0.26283 0.27483 0.33793 0.34305 0.34456 0.34600 0.34795 0.35270 0.37203 0.39928 0.41995 0.42638 0.45719 0.45986 0.46705 0.50736 0.52692 RFO step: Lambda=-3.32066841D-06. 1 2 3 0.00187239 0.00000116 0.00000000 0.00000083 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 4.04397 2.66164 2.63589 2.77133 2.68999 2.68327 2.65949 2.66720 2.06626 2.65976 2.06491 2.64896 2.06652 2.09247 2.09247 2.07735 2.05894 2.03783 2.16921 2.07614 2.09018 2.08534 2.10766 2.10894 2.09755 2.07670 2.06831 2.12113 2.09374 2.06743 2.11666 2.09909 2.06405 2.08125 2.13789 1.94122 1.94122 1.82928 1.91828 1.91600 1.91600 3.14155 -0.00005 1.07227 -1.07220 -3.14156 -0.00001 3.14158 3.14159 0.00000 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00017 0.00058 -0.00034 -0.00013 0.00038 -0.00025 0.00049 0.00042 0.00000 0.00000 -0.00016 -0.00010 -0.00012 -0.00011 -0.00011 -0.00002 -0.00019 0.00024 -0.00046 0.00023 0.00019 -0.00001 -0.00018 -0.00012 -0.00006 0.00018 -0.00015 0.00012 0.00003 -0.00003 0.00006 -0.00003 0.00001 -0.00026 0.00025 0.00001 0.00001 -0.00007 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 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 -0.00010 0.00091 0.00010 -0.00007 -0.00019 0.00000 -0.00009 -0.00012 -0.00002 -0.00029 -0.00004 -0.00013 -0.00008 -0.00003 -0.00003 0.00001 0.00013 -0.00015 0.00011 0.00004 -0.00010 -0.00006 0.00016 -0.00003 0.00008 -0.00006 -0.00043 0.00021 0.00023 -0.00031 0.00011 0.00020 -0.00034 -0.00023 0.00057 0.00000 0.00000 0.00015 -0.00018 0.00003 0.00003 0.00000 0.00000 -0.00012 0.00012 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 0.00119 0.00138 -0.00072 -0.00047 0.00080 -0.00052 0.00108 0.00092 0.00003 0.00001 -0.00048 -0.00026 -0.00032 -0.00025 -0.00025 -0.00010 -0.00110 0.00090 -0.00192 0.00102 0.00069 -0.00006 -0.00063 -0.00056 -0.00047 0.00103 -0.00064 0.00058 0.00006 -0.00030 0.00048 -0.00018 0.00000 -0.00111 0.00111 0.00020 0.00020 -0.00079 0.00049 -0.00008 -0.00008 0.00002 0.00002 0.00045 -0.00047 -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 0.00109 0.00228 -0.00062 -0.00054 0.00061 -0.00051 0.00100 0.00080 0.00000 -0.00028 -0.00052 -0.00039 -0.00040 -0.00029 -0.00029 -0.00009 -0.00096 0.00076 -0.00181 0.00106 0.00059 -0.00012 -0.00047 -0.00059 -0.00039 0.00097 -0.00107 0.00079 0.00029 -0.00061 0.00058 0.00003 -0.00034 -0.00134 0.00167 0.00020 0.00020 -0.00065 0.00031 -0.00005 -0.00005 0.00002 0.00002 0.00032 -0.00036 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4.04506 2.66392 2.63527 2.77078 2.69060 2.68275 2.66049 2.66800 2.06626 2.65948 2.06439 2.64857 2.06612 2.09218 2.09218 2.07726 2.05798 2.03859 2.16740 2.07720 2.09077 2.08522 2.10720 2.10835 2.09716 2.07767 2.06724 2.12192 2.09403 2.06682 2.11724 2.09912 2.06371 2.07991 2.13956 1.94142 1.94142 1.82864 1.91859 1.91595 1.91595 3.14157 -0.00003 1.07259 -1.07255 -3.14157 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000581 0.000163 0.006201 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.142988e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 4 5 6 6 7 7 8 8 10 10 10 5 9 4 10 5 6 7 8 11 9 12 9 13 14 15 16 2.14 1.4085 1.3949 1.4665 1.4235 1.4199 1.4073 1.4114 1.0934 1.4075 1.0927 1.4018 1.0936 1.1073 1.1073 1.0993 -DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 2 2 7 3 3 3 14 14 15 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 5 6 6 4 7 7 8 11 11 9 12 12 9 13 13 7 8 8 14 15 16 15 16 16 117.9686 116.7592 124.2868 118.954 119.7585 119.4813 120.7601 120.8332 120.1809 118.9859 118.5056 121.5318 119.9626 118.4551 121.2758 120.2692 118.2612 119.2468 122.4919 111.2239 111.224 104.8101 109.9095 109.7787 109.7787 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 4 4 4 3 3 6 6 3 3 5 5 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 14 15 16 1 7 1 7 8 11 8 11 9 12 9 12 9 13 9 13 2 8 2 8 2 7 2 179.9976 -0.0029 61.4364 -61.4323 -179.998 -0.0006 179.9994 179.9999 -0.0001 -179.9995 0.0004 0.0 -180.0001 -179.9998 0.0001 0.0001 -179.9999 0.0001 -179.9999 -179.9998 0.0002 179.9999 -0.0001 -0.0001 180.0 180.0 -0.0001 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.97717319999992 AuxInfo=1/0/N:10,8,6,7,9,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IFOC3C3C3C3C3C3CHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.393459 0.000000 3.033951 5.454197 0.000000 3.047557 4.088460 1.372305 0.000000 2.099324 3.601748 2.323999 1.409207 0.000000 4.381381 3.616007 2.471928 1.405291 2.448853 0.000000 3.046604 2.350445 3.618028 2.427408 1.388660 2.833506 0.000000 4.910395 2.350643 3.712381 2.416498 2.811458 1.395954 2.461570 0.000000 4.351546 1.335543 4.119316 2.752918 2.388231 2.403349 1.401667 1.398147 0.000000 4.450558 6.355274 1.451442 2.417790 3.666331 2.872707 4.840584 4.266770 5.042978 0.000000 5.220440 4.498111 2.773036 2.174867 3.437182 1.086476 3.919981 2.152472 3.390889 2.586065 0.000000 3.141897 2.609495 4.491593 3.427018 2.167872 3.926625 1.093253 3.447987 2.176902 5.803717 5.013092 0.000000 6.001236 2.609525 4.622972 3.410842 3.902209 2.162804 3.446056 1.090854 2.171368 4.943494 2.485923 4.342503 0.000000 5.010524 6.370611 2.100094 2.736203 4.032356 2.867421 5.076762 4.204980 5.108887 1.093107 2.397536 6.076418 4.756367 0.000000 5.010484 6.370443 2.100106 2.736099 4.032244 2.867307 5.076615 4.204838 5.108729 1.093105 2.397493 6.076267 4.756235 1.815737 0.000000 4.601301 7.306646 1.984428 3.251050 4.305125 3.926568 5.596621 5.309938 5.977058 1.099091 3.684232 6.472857 6.029277 1.805788 1.805787 0.000000 1.1190870 0.5505984 0.3699296 -9.95506 -9.92602 -9.92581 -9.92335 -1.14060 -0.99676 -0.80688 -0.72299 -0.70382 -0.65289 -0.63683 -0.57376 -0.55190 -0.49999 -0.47891 -0.47098 -0.43442 -0.42021 -0.41402 -0.39943 -0.39026 -0.37007 -0.35571 -0.35343 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AuxInfo=1/0/N:10,8,6,7,9,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IFOC3C3C3C3C3C3CHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.494451 0.000000 3.173304 5.607988 0.000000 3.103185 4.215558 1.394853 0.000000 2.139976 3.698347 2.399973 1.423482 0.000000 4.436163 3.705538 2.488628 1.419925 2.449384 0.000000 3.086168 2.417048 3.702183 2.460912 1.407341 2.830850 0.000000 4.972627 2.424458 3.764314 2.462250 2.832654 1.411421 2.462852 0.000000 4.406721 1.408477 4.200007 2.807121 2.419148 2.417114 1.407483 1.401768 0.000000 4.616617 6.484327 1.466523 2.452552 3.742121 2.885110 4.912768 4.296378 5.102432 0.000000 5.287494 4.584460 2.763174 2.184673 3.445039 1.093416 3.924229 2.164114 3.405733 2.561558 0.000000 3.171830 2.636554 4.585654 3.459645 2.187020 3.923302 1.092702 3.443298 2.170536 5.887462 5.016599 0.000000 6.065996 2.656408 4.670329 3.459277 3.926060 2.188742 3.447157 1.093558 2.169376 4.962819 2.509109 4.334274 0.000000 5.183593 6.481290 2.133656 2.779438 4.109069 2.874662 5.141519 4.218977 5.154582 1.107287 2.362127 6.151946 4.754905 0.000000 5.183552 6.481247 2.133658 2.779411 4.109028 2.874644 5.141474 4.218948 5.154542 1.107287 2.362136 6.151897 4.754883 1.813069 0.000000 4.862830 7.478359 2.045309 3.321713 4.445018 3.955027 5.731180 5.361981 6.079415 1.099285 3.655792 6.630962 6.058475 1.805076 1.805077 0.000000 1.0542451 0.5341275 0.3553404 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2467 LenP2D= 9038. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 5.78D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -456.153677094226 -456.188139524128 -0.034462429902 -456.259520087026 -0.071380562899 -456.260846235251 -0.001326148225 -456.265256455345 -0.004410220094 -456.265641767675 -0.000385312329 -456.265656656244 -0.000014888569 -456.265658868488 -0.000002212245 -456.265659213842 -0.000000345353 -456.265659262784 -0.000000048942 -456.265659263474 -0.000000000690 -456.265659264001 -0.000000000527 -456.265659264007 -0.000000000007 -456.265659264006 0.000000000001 -456.265659264 14 4.466961021297e+02 -2.011445065050e+03 6.346533979112e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21755443. IVT= 58245 IEndB= 58245 NGot= 939524096 MDV= 918719391 LenX= 918719391 LenY= 918706181 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.36158921e-01 -1.14289521e+00 -1.96443333e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 9 8 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.005466563 0.012241188 0.000001376 0.058758975 0.002392206 -0.000002201 -0.009677668 -0.001341580 -0.000001949 -0.003036036 0.005709208 0.000005509 0.002381504 0.000489629 -0.000000939 -0.005516362 -0.001473161 -0.000000333 0.006938752 0.004678266 0.000000850 0.005254077 -0.003506340 -0.000000058 -0.038438555 -0.004197542 -0.000000474 -0.009717009 0.012611051 0.000004607 -0.002776866 -0.003646260 -0.000001416 0.001766836 -0.001696100 0.000000299 0.003224436 -0.000096019 -0.000000227 -0.000029187 -0.007332692 0.005460900 -0.000027813 -0.007330112 -0.005464783 -0.003638521 -0.007501742 -0.000001162 0.058758975 0.011130379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -456.273756556903 -456.273787048101 -0.000030491198 -456.273789071376 -0.000002023275 -456.273801272409 -0.000012201033 -456.273801612234 -0.000000339825 -456.273801658389 -0.000000046155 -456.273801659848 -0.000000001458 -456.273801659982 -0.000000000134 -456.273801660013 -0.000000000031 -456.273801660014 -0.000000000001 -456.273801660 10 4.461743710419e+02 -1.995698474116e+03 6.271097365713e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21754447. IVT= 58245 IEndB= 58245 NGot= 939524096 MDV= 918719391 LenX= 918719391 LenY= 918706181 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 O O O O O O O O O O O O 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 -24.277593 -18.810157 -9.996595 -9.989439 -9.965621 -9.964664 -9.933560 -9.932901 -9.931154 -1.105922 -0.988171 -0.805234 -0.719267 -0.703445 -0.653381 -0.636851 -0.573918 -0.550225 -0.498783 -0.471050 -0.464232 -0.428381 -0.421805 -0.400439 -0.396367 -0.389288 -0.372857 -0.351159 -0.349287 -0.314537 -0.298348 -0.286487 -0.271318 -0.232754 -0.227284 -0.203462 -0.070810 -0.063222 -0.040890 0.026980 0.038916 0.046447 0.047518 0.056576 0.085326 0.095512 0.106172 0.134501 0.140898 0.153175 0.157138 0.178869 0.199649 0.208600 0.225070 0.247729 0.270315 0.274599 0.287887 0.289858 0.328949 0.342921 0.344173 0.346503 0.351253 0.383493 0.393378 0.402771 0.403562 0.409172 0.420102 0.447090 0.468343 0.476095 0.495651 0.535694 0.591067 0.597449 0.633507 0.666250 0.735335 0.772263 0.801501 0.820448 0.853053 0.885327 0.889534 0.889706 0.896998 0.937519 0.981330 1.034035 1.041808 1.052060 1.070227 1.106290 1.155023 1.174495 1.251555 1.281038 1.399130 1.759897 1.936359 12.943410 22.231351 22.474733 22.499748 22.546592 22.607615 22.659205 22.749890 41.543480 52.985896 37.167963 29.116218 15.957594 15.956848 15.956967 15.958294 15.954169 15.955194 15.954659 3.670971 2.537993 1.586578 1.484438 1.802024 1.479159 1.072153 1.423242 1.876208 1.407747 2.243121 1.591741 1.176662 1.230161 1.467692 2.001850 1.427083 1.536937 1.536901 1.945766 2.415393 1.951412 1.930259 0.949111 0.641142 1.033022 1.690515 1.319334 1.396936 1.829084 1.586100 1.212160 0.696037 0.227354 1.689804 1.870139 1.112761 1.541384 1.687165 1.272207 1.453044 1.222049 1.539962 0.903482 1.953430 1.061709 1.662374 1.283123 1.430899 2.061660 1.195226 1.346312 1.412403 1.973953 1.661319 1.647426 1.474688 2.175591 1.496935 2.316876 2.284478 1.768285 2.240733 2.041011 1.483122 1.918422 2.391346 2.551726 2.787790 2.134112 2.437535 1.864187 2.505576 2.083226 2.388513 2.460498 2.931774 3.364432 2.858697 2.792886 2.969582 2.912037 2.499208 2.817447 2.638702 2.768767 2.652513 2.947277 2.310487 2.718951 2.690489 2.878628 5.446229 6.370295 2.868870 57.391562 57.396681 57.391329 57.390658 57.390564 57.379828 57.381442 105.841564 135.434824 4.461743710419D+02 PT310.900S Sun Dec 3 22:31:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I F O C C C C C C C H H H H H H 0.146113 -0.172513 -0.259409 0.522397 -0.504485 -0.286972 -0.347830 -0.398164 0.344056 -0.539264 0.255993 0.277663 0.256663 0.227376 0.227376 0.251000 0.00000 -9.96466 -9.93356 -9.93290 -9.93115 -1.10592 -0.98817 -0.80523 -0.71927 -0.70344 -0.65338 -0.63685 -0.57392 -0.55023 -0.49878 -0.47105 -0.46423 -0.42838 -0.42180 -0.40044 -0.39637 -0.38929 -0.37286 -0.35116 -0.34929 -0.31454 -0.29835 -0.28649 -0.27132 -0.23275 -0.22728 -0.20346 -0.07081 -0.06322 -0.04089 0.02698 0.03892 0.04645 0.04752 0.05658 0.08533 0.09551 0.10617 0.13450 0.14090 0.15318 0.15714 0.17887 0.19965 0.20860 0.22507 0.24773 0.27032 0.27460 0.28789 0.28986 0.32895 0.34292 0.34417 0.34650 0.35125 0.38349 0.39338 0.40277 0.40356 0.40917 0.42010 0.44709 0.46834 0.47609 0.49565 0.53569 0.59107 0.59745 0.63351 0.66625 0.73534 0.77226 0.80150 0.82045 0.85305 0.88533 0.88953 0.88971 0.89700 0.93752 0.98133 1.03404 1.04181 1.05206 1.07023 1.10629 1.15502 1.17450 1.25156 1.28104 1.39913 1.75990 1.93636 12.94341 22.23135 22.47473 22.49975 22.54659 22.60762 22.65921 22.74989 41.54348 52.98590 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 O|O|O|O|O|O|O|O|O|O|O|O|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 -24.27759 -18.81016 -9.99660 -9.98944 -9.96562 -9.96466 -9.93356 -9.93290 -9.93115 -1.10592 -0.98817 -0.80523 -0.71927 -0.70344 -0.65338 -0.63685 -0.57392 -0.55023 -0.49878 -0.47105 -0.46423 -0.42838 -0.42180 -0.40044 -0.39637 -0.38929 -0.37286 -0.35116 -0.34929 -0.31454 -0.29835 -0.28649 -0.27132 -0.23275 -0.22728 -0.20346 -0.07081 -0.06322 -0.04089 0.02698 0.03892 0.04645 0.04752 0.05658 0.08533 0.09551 0.10617 0.13450 0.14090 0.15318 0.15714 0.17887 0.19965 0.20860 0.22507 0.24773 0.27032 0.27460 0.28789 0.28986 0.32895 0.34292 0.34417 0.34650 0.35125 0.38349 0.39338 0.40277 0.40356 0.40917 0.42010 0.44709 0.46834 0.47609 0.49565 0.53569 0.59107 0.59745 0.63351 0.66625 0.73534 0.77226 0.80150 0.82045 0.85305 0.88533 0.88953 0.88971 0.89700 0.93752 0.98133 1.03404 1.04181 1.05206 1.07023 1.10629 1.15502 1.17450 1.25156 1.28104 1.39913 1.75990 1.93636 12.94341 22.23135 22.47473 22.49975 22.54659 22.60762 22.65921 22.74989 41.54348 52.98590 0.00001 0.00003 -0.00007 -0.00006 0.00019 0.00000 -0.00003 -0.00011 -0.00008 0.00020 0.00715 0.04547 0.16431 -0.00768 0.23048 0.37063 -0.15397 0.13473 -0.09231 0.06524 -0.02073 0.00000 0.02694 0.04951 0.00000 -0.03399 0.08249 0.00000 -0.07787 0.02582 -0.02596 0.00000 0.00000 -0.00513 0.00000 0.00000 -0.17946 0.00000 0.00000 -0.00145 -0.02975 -0.00129 0.00000 0.03010 0.00000 -0.02043 0.00970 -0.01297 -0.00062 0.01606 0.00000 -0.00276 -0.07829 -0.04099 0.00000 0.02429 0.00000 -0.04738 0.02987 -0.01030 0.00000 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03544 0.95967 0.99254 0.77547 1.05795 0.70713 0.40804 0.84962 0.02747 0.01823 0.03096 1.13099 0.86133 1.02574 0.91714 1.09091 1.42608 1.39945 0.34456 0.50001 0.50866 1.13234 0.85934 0.94690 0.90098 0.99782 1.12056 1.31090 0.20390 0.30815 0.47668 1.17442 0.81403 0.77371 0.29544 0.77130 0.94036 0.82845 -0.01284 -0.25991 0.18100 1.17448 0.81401 0.73625 0.73135 0.89752 0.80941 0.83250 0.15701 0.03243 0.29479 1.17432 0.81418 0.74890 0.51182 0.91413 0.91768 0.80226 0.01484 0.10697 0.28189 1.17434 0.81412 0.75292 0.53080 0.90655 0.93725 0.78954 0.05564 0.12951 0.22740 1.17434 0.81414 0.74915 0.55562 0.91837 0.92925 0.78365 0.08991 0.11583 0.24788 1.17450 0.81404 0.77896 0.31095 0.67400 0.96413 0.85671 0.01486 -0.12396 0.19755 1.17435 0.81431 0.74888 0.69322 0.89439 0.77296 0.96699 0.18811 0.10097 0.18213 0.51396 0.23401 0.50714 0.21462 0.50911 0.23356 0.51116 0.26323 0.51116 0.26323 0.51206 0.23486 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I F O C C C C C C C H H H H H H 0.137481 -0.204865 -0.257563 0.494039 -0.479749 -0.286989 -0.318063 -0.378135 0.338265 -0.536314 0.252034 0.278243 0.257330 0.225606 0.225606 0.253074 0.00000 -8.50484811e-01 -1.18223002e+00 -1.84800613e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1617 -3.0049 -0.0005 3.7017 -72.5542 -63.5220 -75.0356 6.4057 0.0011 0.0015 -2.1836 6.8486 -4.6650 6.4057 0.0011 0.0015 15.4798 -113.9638 -0.0249 15.3832 -51.6945 -0.0094 22.3483 -40.0723 -0.0069 -0.0007 -1455.0886 -1316.6283 -102.1184 183.4788 0.0450 91.9471 -0.0836 0.0396 -0.1124 -419.2205 -263.2585 -267.2562 -0.0266 0.0023 50.1792 0 -456.2738017 8.116E-9 2.587E-4 -1.6234572,5.091787,-3.4683298,4.7624592,0.0008151,0.0011448 C01 [X(C7H6F1I1O1)] -0.8504848 -1.18223 -0.0001848 @ -0.000031341 0.000170291 0.000000014 0.000584426 -0.000103228 -0.000000010 0.000170193 -0.000262988 -0.000000863 -0.000025670 -0.000244708 0.000000569 -0.000366809 0.000179519 0.000000132 -0.000699579 -0.000070702 -0.000000104 0.000677933 0.000275216 -0.000000044 0.000659560 -0.000049742 -0.000000034 -0.000939869 0.000006850 -0.000000012 0.000222195 -0.000113225 0.000000369 -0.000104528 0.000055265 -0.000000040 -0.000037312 -0.000169426 -0.000000068 -0.000028449 0.000116965 0.000000018 -0.000054148 0.000087917 -0.000068731 -0.000054266 0.000087944 0.000068736 0.000027664 0.000034051 0.000000068 245.97717319999992 AuxInfo=1/0/N:10,8,6,7,9,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IFOC3C3C3C3C3C3CHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000223103 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6FIO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.97717319999992 0 1 AuxInfo=1/0/N:10,8,6,7,9,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IFOC3C3C3C3C3C3CHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30133.inp" -scrdir="/scratch/" chk=000223103-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 000223103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 19 16 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 18.9984033 15.9949146 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 5 1 0 0 0 0 0 0 0 0 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 (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| 0.000950 0.000260 0.005517 0.001790 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.598537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 466.1405739588 113 259 113 36 36 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.97717319999992 AuxInfo=1/0/N:10,8,6,7,9,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IFOC3C3C3C3C3C3CHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.494451 0.000000 3.173304 5.607987 0.000000 3.103185 4.215558 1.394853 0.000000 2.139976 3.698347 2.399973 1.423482 0.000000 4.436164 3.705537 2.488628 1.419925 2.449384 0.000000 3.086169 2.417048 3.702184 2.460913 1.407341 2.830850 0.000000 4.972627 2.424458 3.764313 2.462249 2.832654 1.411421 2.462851 0.000000 4.406721 1.408476 4.200008 2.807121 2.419149 2.417114 1.407483 1.401767 0.000000 4.616617 6.484326 1.466523 2.452551 3.742121 2.885110 4.912769 4.296378 5.102431 0.000000 5.287494 4.584459 2.763174 2.184672 3.445039 1.093415 3.924228 2.164113 3.405732 2.561558 0.000000 3.171830 2.636553 4.585654 3.459645 2.187021 3.923303 1.092702 3.443298 2.170536 5.887462 5.016598 0.000000 6.065996 2.656407 4.670329 3.459278 3.926061 2.188742 3.447156 1.093559 2.169375 4.962820 2.509109 4.334274 0.000000 5.183593 6.481289 2.133657 2.779438 4.109069 2.874662 5.141519 4.218976 5.154582 1.107288 2.362127 6.151946 4.754905 0.000000 5.183552 6.481247 2.133657 2.779411 4.109028 2.874644 5.141474 4.218948 5.154542 1.107286 2.362136 6.151898 4.754883 1.813069 0.000000 4.862831 7.478358 2.045309 3.321713 4.445018 3.955028 5.731180 5.361981 6.079415 1.099286 3.655793 6.630963 6.058475 1.805077 1.805077 0.000000 C7H6FIO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.97717319999992 AuxInfo=1/0/N:10,8,6,7,9,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IFOC3C3C3C3C3C3CHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 1.0542451 0.5341275 0.3553404 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= 2556 NPrTT= 12933 LenC2= 2467 LenP2D= 9038. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 5.78D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -456.171090332465 -456.201062058247 -0.029971725782 -456.269001248997 -0.067939190750 -456.269705852165 -0.000704603168 -456.273451336242 -0.003745484077 -456.273816279635 -0.000364943392 -456.273828126136 -0.000011846501 -456.273829234291 -0.000001108154 -456.273829453655 -0.000000219364 -456.273829493050 -0.000000039396 -456.273829494147 -0.000000001097 -456.273829494398 -0.000000000251 -456.273829494414 -0.000000000016 -456.273829494418 -0.000000000005 -456.273829494 14 4.461742972846e+02 -1.995698215324e+03 6.271095145863e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21754631. IVT= 58429 IEndB= 58429 NGot= 939524096 MDV= 918719207 LenX= 918719207 LenY= 918705997 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523819 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21745357. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 3.09D+02 1.01D+01. AX will form 51 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 6.19D+01 1.87D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 7.04D-01 2.53D-01. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 5.42D-04 3.08D-03. 41 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 8.05D-08 3.00D-05. 6 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 9.16D-12 5.55D-07. 2 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 1.49D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 244 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.552 0.278 111.076 0.017 0.006 40.068 280.224 -6.330 205.781 0.029 0.010 57.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT409.800S Sun Dec 3 22:33:16 2017 -24.27760 -18.81016 -9.99660 -9.98945 -9.96563 -9.96466 -9.93357 -9.93291 -9.93116 -1.10592 -0.98817 -0.80524 -0.71927 -0.70345 -0.65338 -0.63686 -0.57392 -0.55023 -0.49879 -0.47105 -0.46424 -0.42838 -0.42181 -0.40044 -0.39637 -0.38929 -0.37286 -0.35116 -0.34929 -0.31454 -0.29835 -0.28649 -0.27132 -0.23277 -0.22728 -0.20347 -0.07081 -0.06323 -0.04089 0.02698 0.03893 0.04648 0.04762 0.05657 0.08533 0.09552 0.10617 0.13450 0.14090 0.15317 0.15713 0.17886 0.19965 0.20859 0.22506 0.24771 0.27028 0.27458 0.28788 0.28982 0.32893 0.34292 0.34417 0.34651 0.35123 0.38345 0.39340 0.40272 0.40355 0.40915 0.42015 0.44709 0.46834 0.47602 0.49561 0.53572 0.59106 0.59744 0.63349 0.66625 0.73534 0.77225 0.80154 0.82043 0.85304 0.88534 0.88954 0.88969 0.89700 0.93751 0.98134 1.03403 1.04180 1.05208 1.07022 1.10628 1.15498 1.17451 1.25151 1.28103 1.39911 1.75989 1.93635 12.94340 22.23135 22.47473 22.49975 22.54659 22.60761 22.65920 22.74989 41.54348 52.98589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I F O C C C C C C C H H H H H H 0.137520 -0.204854 -0.257526 0.493884 -0.479857 -0.286976 -0.317989 -0.378073 0.338172 -0.536267 0.252103 0.278244 0.257348 0.225600 0.225601 0.253071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I F O C C C C C C C 0.137520 -0.204854 -0.257526 0.493884 -0.479857 -0.034873 -0.039745 -0.120726 0.338172 0.168005 0.00000 3.85156927e-01 1.40430299e+00 1.85430925e-04 1.44552050e+02 2.78000503e-01 1.11075726e+02 1.72135702e-02 6.14708824e-03 4.00677996e+01 -7.3389 -0.0008 -0.0005 0.0004 1.2925 4.0022 86.7739 119.4536 127.7024 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 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 86.7363 119.4502 127.6969 170.1263 189.9151 245.9689 273.8670 361.8552 363.1153 434.6198 440.3371 534.1124 555.5725 650.3143 696.8422 706.2445 797.2240 838.6831 866.6228 915.8535 982.2981 1018.0032 1111.8940 1128.3600 1160.8291 1167.5261 1243.7160 1254.8043 1361.2544 1394.6767 1434.6264 1466.2557 1470.7303 1478.6061 1578.4965 1604.5541 2963.1408 3053.2244 3133.2517 3160.2319 3181.3574 3184.6163 3.5690 4.4301 6.8676 6.2163 8.5637 1.1374 5.1168 6.5787 6.3050 7.9305 3.2699 4.5171 3.5040 7.7758 5.9986 3.6471 1.4988 8.1736 1.4404 1.3472 8.2223 2.9414 1.2575 1.3097 1.3186 2.1949 3.3757 1.7745 5.6413 4.8811 1.2470 1.4992 1.0500 1.4841 7.7197 7.2712 1.0329 1.1044 1.0995 1.0878 1.0964 1.0936 0.0158 0.0372 0.0660 0.1060 0.1820 0.0405 0.2261 0.5075 0.4898 0.8826 0.3736 0.7592 0.6372 1.9375 1.7162 1.0718 0.5612 3.3874 0.6374 0.6658 4.6744 1.7960 0.9160 0.9825 1.0469 1.7628 3.0765 1.6462 6.1589 5.5939 1.5121 1.8990 1.3381 1.9116 11.3328 11.0298 5.3434 6.0657 6.3595 6.4010 6.5382 6.5347 3.0791 5.7010 1.5328 1.2453 0.5000 0.3207 2.5115 1.0175 0.1184 5.0620 7.2543 2.6973 4.9669 7.4865 47.9149 1.6677 53.4390 48.3547 35.0768 0.0333 22.2969 46.3545 0.0939 7.7624 3.8138 84.3849 109.6230 3.3848 22.2820 6.8919 34.9707 211.1340 14.9632 56.1410 40.0260 14.0880 58.3828 44.9684 15.7509 5.8513 1.8420 1.7454 53 9 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.30 0.00 0.00 -0.29 0.00 0.00 0.11 0.00 0.00 -0.15 0.02 0.29 0.38 -0.02 -0.29 0.38 0.00 0.00 0.47 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.30 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.34 0.00 0.00 -0.29 0.00 0.00 0.45 0.28 0.12 0.25 -0.28 -0.12 0.25 0.00 0.00 -0.18 0.02 0.11 0.00 0.15 0.00 0.00 -0.13 -0.25 0.00 -0.01 -0.14 0.00 0.05 -0.16 0.00 -0.03 -0.06 0.00 0.07 -0.14 0.00 0.01 -0.03 0.00 0.07 -0.06 0.00 -0.34 -0.19 0.00 -0.08 -0.04 0.00 0.11 -0.15 0.00 0.00 0.01 0.00 -0.38 -0.09 0.00 -0.38 -0.09 0.00 -0.44 -0.33 0.00 0.00 0.00 0.02 0.00 0.00 0.27 0.00 0.00 0.25 0.00 0.00 -0.07 0.00 0.00 -0.30 0.00 0.00 -0.03 0.00 0.00 -0.39 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.50 0.00 0.00 0.19 -0.25 -0.13 -0.26 0.25 0.13 -0.26 0.00 0.00 0.11 0.14 -0.01 0.00 -0.35 -0.20 0.00 -0.09 0.04 0.00 -0.01 0.10 0.00 -0.02 0.12 0.00 0.00 0.02 0.00 -0.13 0.06 0.00 -0.07 -0.07 0.00 -0.14 -0.04 0.00 -0.32 0.12 0.00 0.07 -0.01 0.00 -0.21 0.10 0.00 -0.06 -0.12 0.00 -0.36 0.23 0.00 -0.36 0.23 0.00 -0.43 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.09 -0.46 0.17 -0.28 0.46 -0.17 -0.28 0.00 0.00 0.59 0.08 0.02 0.00 -0.02 0.11 0.00 -0.15 -0.02 0.00 -0.18 -0.06 0.00 -0.09 -0.07 0.00 -0.21 0.00 0.00 -0.10 -0.07 0.00 -0.19 0.04 0.00 -0.13 0.01 0.00 0.23 -0.15 0.00 -0.22 -0.01 0.00 -0.08 -0.07 0.00 -0.20 0.07 0.00 0.30 -0.34 0.00 0.30 -0.34 0.00 0.43 0.12 0.00 0.02 0.00 0.00 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