Gaussian 09 GINC-KIMIK2029 CBGUSER 000230283 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.0276699999999 0 1 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25IO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28806.inp" -scrdir="/scratch/" chk=000230283.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 000230283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 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 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 13 13 14 14 15 13 9 10 5 9 10 8 16 17 7 9 11 10 12 13 18 19 14 20 15 21 22 23 15 24 25 2.1654 1.2022 1.2022 1.4792 1.442 1.442 1.5421 1.115 1.115 1.4236 1.5027 1.3776 1.5027 1.3776 1.5133 1.1115 1.1115 1.416 1.0909 1.416 1.0909 1.1009 1.1009 1.3896 1.0914 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 4 4 8 8 16 7 7 9 6 6 10 5 5 5 13 13 18 2 2 4 3 3 4 6 6 14 7 7 15 1 1 1 8 8 22 11 11 15 12 12 14 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 10 10 8 16 17 16 17 17 9 11 11 10 12 12 13 18 19 18 19 19 4 6 6 4 7 7 14 20 20 15 21 21 8 22 23 22 23 23 15 24 24 14 25 25 123.6109 123.6111 112.6755 110.7714 108.4039 108.4036 110.604 110.6025 107.9637 108.9671 121.2297 129.8032 108.9671 121.2296 129.8032 110.0737 109.6771 109.6776 110.8753 110.8767 105.5654 124.3386 130.9667 104.6912 124.3388 130.9667 104.6911 117.6769 121.4723 120.8508 117.6769 121.4722 120.8508 111.3192 105.7135 105.7129 112.5424 112.5411 108.5599 121.0934 118.8708 120.0358 121.0934 118.8709 120.0357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 16 16 16 17 17 17 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 6 6 10 10 5 5 5 18 18 18 19 19 19 6 6 20 20 7 7 21 21 11 11 24 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 16 17 8 16 17 2 6 2 6 3 7 3 7 13 18 19 13 18 19 13 18 19 10 12 10 12 2 4 2 4 14 20 14 20 3 4 3 4 15 21 15 21 1 22 23 1 22 23 1 22 23 15 24 15 24 14 25 14 25 12 25 12 25 88.0206 -150.4551 -33.5017 -88.0274 33.4968 150.4503 3.2802 -177.329 179.7137 -0.8954 -3.2832 177.3296 -179.7167 0.8961 179.99 -57.7618 57.7398 59.7693 -177.9825 -62.481 -59.7906 62.4575 177.9591 0.0011 -179.9698 179.971 0.0001 179.858 0.5241 -0.1085 -179.4424 0.0468 -179.9765 -179.9903 -0.0136 -179.8558 -0.5259 0.1119 179.4417 -0.0469 179.9773 179.9889 0.0131 -179.9854 -61.511 61.5419 58.4778 176.9522 -59.9949 -58.447 60.0273 -176.9198 -0.0467 179.9428 179.9764 -0.0341 0.0469 -179.9424 -179.9772 0.0335 -0.0001 179.9891 -179.9895 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 145 150 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 25 25 25 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= 5995 NPrTT= 30465 LenC2= 5566 LenP2D= 19009. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 6.51D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00590 0.00643 0.00859 0.00918 0.01032 0.01498 0.01603 0.01727 0.01985 0.02057 0.02064 0.02127 0.02198 0.02222 0.03851 0.04225 0.04309 0.04840 0.05172 0.05441 0.05647 0.07903 0.09268 0.11872 0.12608 0.12682 0.15007 0.16000 0.16000 0.16000 0.16001 0.16109 0.21783 0.22000 0.22156 0.22260 0.22603 0.24375 0.24527 0.24992 0.24999 0.25000 0.25616 0.28355 0.30608 0.30856 0.31191 0.31984 0.32079 0.32427 0.32445 0.33399 0.33586 0.34205 0.34590 0.34654 0.34660 0.34708 0.34725 0.38632 0.39312 0.40758 0.41905 0.45819 0.47885 0.47907 0.81596 1.03714 RFO step: Lambda=-4.49812314D-06. 1 2 3 0.00125134 0.00000111 0.00000000 0.00000990 0.00000988 0.00000988 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4.19853 2.37514 2.37516 2.77232 2.69643 2.69648 2.93879 2.08774 2.08768 2.67715 2.83169 2.65085 2.83147 2.65087 2.89528 2.08682 2.08678 2.68257 2.06812 2.68252 2.06814 2.08085 2.08084 2.68015 2.06961 2.06960 2.16383 2.16367 1.95548 1.94877 1.87790 1.87772 1.92527 1.92587 1.90682 1.89334 2.11994 2.26991 1.89325 2.12006 2.26988 1.92208 1.90676 1.90602 1.92159 1.92209 1.88479 2.17808 2.26379 1.84129 2.17788 2.26386 1.84142 2.05107 2.10909 2.12302 2.05103 2.10903 2.12312 1.94774 1.81949 1.81974 1.96983 1.96963 1.92596 2.11215 2.08757 2.08347 2.11212 2.08756 2.08350 1.56413 -2.60408 -0.55147 -1.55424 0.56074 2.61335 0.02455 -3.12479 -3.13783 -0.00398 -0.02469 3.12456 3.13768 0.00375 -3.14087 -1.02831 1.02961 1.05508 -3.11554 -1.05762 -1.05348 1.05908 3.11700 -0.00040 -3.14089 3.14022 -0.00028 3.13592 0.00260 -0.00458 -3.13790 0.00088 -3.14043 3.14126 -0.00006 -3.13537 -0.00196 0.00499 3.13841 -0.00060 3.14072 -3.14083 0.00049 -3.14056 -1.09828 1.10015 1.03897 3.08125 -1.00351 -1.03750 1.00478 -3.07998 -0.00062 3.14073 3.14070 -0.00114 0.00086 -3.14067 -3.14046 0.00120 -0.00026 3.14127 3.14158 -0.00008 -0.00022 -0.00120 -0.00120 0.00013 0.00020 0.00019 -0.00002 0.00002 0.00002 0.00023 0.00006 -0.00015 0.00006 -0.00015 -0.00017 0.00007 0.00007 0.00008 0.00000 0.00008 0.00000 0.00004 0.00004 -0.00024 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 -0.00006 0.00000 0.00000 0.00007 0.00007 -0.00007 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00001 -0.00004 -0.00002 -0.00002 0.00006 0.00006 -0.00006 -0.00001 0.00008 -0.00006 -0.00001 0.00008 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00004 0.00004 0.00002 -0.00005 0.00003 -0.00004 0.00000 0.00005 -0.00004 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00002 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00146 -0.00058 -0.00058 -0.00022 0.00055 0.00056 -0.00044 -0.00016 -0.00016 -0.00034 0.00068 0.00006 0.00068 0.00006 0.00030 0.00007 0.00007 0.00074 0.00016 0.00074 0.00016 0.00032 0.00032 0.00001 0.00010 0.00010 -0.00003 -0.00004 0.00005 0.00011 0.00000 0.00009 0.00016 0.00015 -0.00053 0.00017 0.00000 -0.00017 0.00017 0.00000 -0.00017 0.00039 -0.00004 -0.00004 -0.00012 -0.00013 -0.00007 -0.00005 0.00016 -0.00024 -0.00005 0.00015 -0.00024 0.00023 0.00033 -0.00055 0.00022 0.00033 -0.00055 0.00025 0.00007 0.00009 -0.00004 -0.00003 -0.00032 -0.00023 -0.00040 0.00062 -0.00023 -0.00040 0.00063 -0.00053 -0.00026 -0.00084 -0.00016 0.00011 -0.00046 -0.00069 0.00056 -0.00103 0.00023 0.00058 -0.00057 0.00092 -0.00024 -0.00023 -0.00016 -0.00029 -0.00041 -0.00033 -0.00047 0.00005 0.00012 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00121 -0.00013 0.00123 -0.00011 0.00018 0.00002 0.00016 0.00000 -0.00108 0.00015 -0.00111 0.00012 -0.00018 -0.00003 -0.00015 0.00000 -0.00002 0.00021 -0.00029 -0.00015 0.00009 -0.00041 0.00010 0.00033 -0.00017 -0.00017 -0.00017 -0.00001 -0.00002 0.00018 0.00016 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00055 -0.00113 -0.00112 0.00062 0.00024 0.00022 0.00022 0.00031 0.00032 0.00090 -0.00033 -0.00059 -0.00032 -0.00059 -0.00086 0.00019 0.00019 -0.00045 -0.00019 -0.00045 -0.00019 -0.00020 -0.00020 -0.00078 -0.00012 -0.00012 -0.00014 -0.00011 0.00023 -0.00027 0.00009 -0.00005 -0.00002 0.00000 0.00026 0.00001 -0.00021 0.00021 0.00001 -0.00022 0.00022 -0.00024 -0.00007 -0.00003 0.00078 0.00080 -0.00127 0.00003 0.00010 -0.00012 0.00002 0.00010 -0.00012 0.00010 -0.00051 0.00042 0.00010 -0.00051 0.00041 -0.00034 0.00008 0.00005 0.00022 0.00020 -0.00024 0.00012 0.00063 -0.00074 0.00012 0.00063 -0.00075 0.00033 0.00021 0.00053 0.00160 0.00148 0.00180 -0.00002 0.00101 -0.00115 -0.00013 -0.00055 -0.00092 0.00058 0.00022 0.00023 0.00100 -0.00059 0.00030 0.00107 -0.00052 -0.00001 0.00076 -0.00083 0.00014 0.00002 0.00018 0.00006 0.00108 -0.00001 0.00103 -0.00006 0.00004 -0.00015 0.00008 -0.00010 -0.00061 -0.00022 -0.00047 -0.00008 -0.00011 0.00014 -0.00027 -0.00002 0.00004 0.00005 0.00007 -0.00022 -0.00021 -0.00018 0.00035 0.00037 0.00039 -0.00007 -0.00004 0.00012 0.00015 0.00007 0.00006 -0.00017 -0.00018 0.00002 0.00003 -0.00002 0.00000 -0.00201 -0.00171 -0.00171 0.00040 0.00079 0.00078 -0.00023 0.00015 0.00016 0.00056 0.00035 -0.00053 0.00035 -0.00053 -0.00056 0.00027 0.00026 0.00029 -0.00002 0.00029 -0.00002 0.00012 0.00012 -0.00077 -0.00002 -0.00002 -0.00017 -0.00014 0.00028 -0.00016 0.00009 0.00004 0.00015 0.00015 -0.00027 0.00018 -0.00021 0.00004 0.00017 -0.00022 0.00004 0.00015 -0.00011 -0.00007 0.00067 0.00067 -0.00134 0.00003 0.00031 -0.00032 0.00002 0.00031 -0.00032 0.00032 -0.00019 -0.00014 0.00032 -0.00019 -0.00014 -0.00008 0.00015 0.00014 0.00018 0.00017 -0.00056 -0.00011 0.00023 -0.00012 -0.00011 0.00023 -0.00012 -0.00019 -0.00006 -0.00031 0.00145 0.00159 0.00134 -0.00071 0.00157 -0.00218 0.00010 0.00003 -0.00149 0.00150 -0.00002 0.00000 0.00084 -0.00088 -0.00011 0.00074 -0.00098 0.00004 0.00088 -0.00084 0.00013 0.00003 0.00016 0.00006 0.00229 -0.00014 0.00226 -0.00017 0.00021 -0.00013 0.00025 -0.00009 -0.00170 -0.00007 -0.00158 0.00004 -0.00029 0.00010 -0.00041 -0.00002 0.00002 0.00026 -0.00021 -0.00037 -0.00012 -0.00060 0.00045 0.00070 0.00022 -0.00024 -0.00021 0.00010 0.00013 0.00026 0.00023 -0.00014 -0.00017 0.00000 0.00004 -0.00002 0.00001 4.19652 2.37343 2.37346 2.77273 2.69722 2.69725 2.93856 2.08789 2.08784 2.67771 2.83204 2.65033 2.83183 2.65035 2.89472 2.08709 2.08703 2.68286 2.06810 2.68281 2.06811 2.08097 2.08096 2.67937 2.06959 2.06958 2.16366 2.16353 1.95577 1.94861 1.87799 1.87776 1.92542 1.92602 1.90655 1.89351 2.11973 2.26995 1.89342 2.11984 2.26993 1.92222 1.90665 1.90595 1.92226 1.92276 1.88345 2.17811 2.26410 1.84097 2.17790 2.26416 1.84110 2.05139 2.10891 2.12289 2.05136 2.10885 2.12298 1.94766 1.81963 1.81987 1.97001 1.96981 1.92539 2.11204 2.08780 2.08335 2.11201 2.08779 2.08338 1.56393 -2.60414 -0.55177 -1.55279 0.56232 2.61469 0.02384 -3.12322 -3.14001 -0.00389 -0.02466 3.12307 3.13919 0.00373 -3.14087 -1.02747 1.02873 1.05498 -3.11480 -1.05860 -1.05344 1.05996 3.11617 -0.00027 -3.14086 3.14037 -0.00022 3.13821 0.00246 -0.00231 -3.13807 0.00109 -3.14056 3.14150 -0.00015 -3.13707 -0.00203 0.00341 3.13845 -0.00089 3.14083 -3.14125 0.00047 -3.14054 -1.09801 1.09994 1.03860 3.08113 -1.00410 -1.03705 1.00548 -3.07976 -0.00086 3.14052 3.14080 -0.00101 0.00112 -3.14044 -3.14060 0.00103 -0.00025 3.14131 3.14156 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001199 0.000158 0.005830 0.001252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.578069e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 13 13 14 14 15 13 9 10 5 9 10 8 16 17 7 9 11 10 12 13 18 19 14 20 15 21 22 23 15 24 25 2.2218 1.2569 1.2569 1.4671 1.4269 1.4269 1.5551 1.1048 1.1048 1.4167 1.4985 1.4028 1.4984 1.4028 1.5321 1.1043 1.1043 1.4196 1.0944 1.4195 1.0944 1.1011 1.1011 1.4183 1.0952 1.0952 -DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 5 5 9 4 4 4 8 8 16 7 7 9 6 6 10 5 5 5 13 13 18 2 2 4 3 3 4 6 6 14 7 7 15 1 1 1 8 8 22 11 11 15 12 12 14 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 10 10 8 16 17 16 17 17 9 11 11 10 12 12 13 18 19 18 19 19 4 6 6 4 7 7 14 20 20 15 21 21 8 22 23 22 23 23 15 24 24 14 25 25 123.9784 123.9691 112.041 111.6564 107.596 107.5852 110.3098 110.3442 109.2529 108.4801 121.4636 130.0562 108.475 121.4703 130.0547 110.1269 109.2493 109.2071 110.0993 110.1277 107.9907 124.7949 129.7055 105.4979 124.7833 129.7094 105.5056 117.5176 120.8421 121.6402 117.5156 120.8388 121.6457 111.5975 104.2488 104.2633 112.863 112.8516 110.3493 121.0172 119.6089 119.3739 121.0156 119.6087 119.3757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 16 16 16 17 17 17 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 6 6 10 10 5 5 5 18 18 18 19 19 19 6 6 20 20 7 7 21 21 11 11 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 16 17 8 16 17 2 6 2 6 3 7 3 7 13 18 19 13 18 19 13 18 19 10 12 10 12 2 4 2 4 14 20 14 20 3 4 3 4 15 21 15 21 1 22 23 1 22 23 1 22 23 15 24 15 24 14 25 14 25 12 25 12 89.6178 -149.2031 -31.5967 -89.0513 32.1278 149.7342 1.4063 -179.0375 -179.7844 -0.2282 -1.4147 179.0243 179.7759 0.2148 -179.9587 -58.918 58.9924 60.4519 -178.5074 -60.597 -60.36 60.6808 178.5911 -0.0227 -179.9596 179.9211 -0.0159 179.6751 0.1488 -0.2622 -179.7885 0.0506 -179.9336 179.9808 -0.0033 -179.6436 -0.1122 0.2861 179.8175 -0.0345 179.9503 -179.9564 0.0284 -179.9409 -62.9266 63.034 59.5285 176.5428 -57.4966 -59.4445 57.5698 -176.4696 -0.0354 179.9506 179.9486 -0.0654 0.0493 -179.9469 -179.9354 0.0685 -0.0147 179.9814 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.0276699999999 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25IO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.249721 0.000000 6.249343 4.629812 0.000000 5.541065 2.341067 2.341068 0.000000 4.474288 2.949382 2.949392 1.479197 0.000000 7.403498 2.464165 3.558555 2.331625 3.766612 0.000000 7.403399 3.558556 2.464164 2.331624 3.766613 1.423645 0.000000 3.059733 3.606803 3.606945 2.486787 1.542123 4.510380 4.510414 0.000000 6.280633 1.202224 3.543862 1.442022 2.574671 1.502655 2.382300 3.373204 0.000000 6.280421 3.543863 1.202223 1.442023 2.574676 2.382302 1.502656 3.373269 2.400447 0.000000 8.539166 3.176317 4.826378 3.685389 5.080924 1.377620 2.440963 5.756693 2.608861 3.694944 0.000000 8.538996 4.826378 3.176316 3.685389 5.080926 2.440961 1.377620 5.756748 3.694942 2.608862 2.852155 0.000000 2.165438 4.736413 4.736283 3.814810 2.504037 5.952279 5.952246 1.513300 4.707976 4.707898 7.196550 7.196497 0.000000 9.556215 4.559516 5.217550 4.662902 6.128722 2.390614 2.773691 6.788527 3.844986 4.256715 1.415998 2.443040 8.270637 0.000000 9.556141 5.217551 4.559515 4.662902 6.128723 2.773690 2.390615 6.788549 4.256713 3.844987 2.443041 1.415998 8.270614 1.389614 0.000000 4.799468 3.928030 2.660581 2.114845 1.114969 4.406786 4.105112 2.198056 3.418492 2.712279 5.762927 5.297823 2.763576 6.673784 6.483284 0.000000 4.799743 2.660614 3.928011 2.114848 1.114979 4.105119 4.406779 2.198045 2.712293 3.418485 5.297832 5.762916 2.763731 6.483285 6.673778 1.803651 0.000000 3.198288 3.138813 4.248571 2.724363 2.183527 4.300349 4.584093 1.111468 3.134439 3.751689 5.390942 5.840607 2.173508 6.504623 6.691097 3.114149 2.550407 0.000000 3.198009 4.248155 3.139014 2.724196 2.183530 4.583760 4.300164 1.111463 3.751348 3.134392 5.840219 5.390796 2.173523 6.690757 6.504384 2.550584 3.114140 1.770225 0.000000 8.791650 3.060717 5.716136 4.232605 5.492024 2.158043 3.438561 6.123032 2.917705 4.538362 1.090905 3.943053 7.493789 2.186185 3.431421 6.287172 5.518064 5.610655 6.355123 0.000000 8.791353 5.716136 3.060715 4.232605 5.492028 3.438560 2.158042 6.123119 4.538360 2.917705 3.943054 1.090905 7.493696 3.431421 2.186185 5.518050 6.287157 6.355565 5.610609 5.033946 0.000000 2.681841 5.444767 4.622584 4.161059 2.793077 6.434257 6.233333 2.186168 5.270365 4.846147 7.749663 7.413378 1.100870 8.741524 8.598249 2.592586 3.153785 3.107496 2.548087 8.147237 7.574807 0.000000 2.681834 4.622960 5.444869 4.161313 2.793310 6.233626 6.434482 2.186155 4.846479 5.270540 7.413690 7.749866 1.100874 8.598533 8.741762 3.153898 2.593010 2.547848 3.107487 7.575152 8.147394 1.787550 0.000000 10.486453 5.316374 6.305220 5.692599 7.142657 3.377104 3.865044 7.776506 4.756617 5.346376 2.165293 3.430456 9.254858 1.091376 2.154150 7.725527 7.430125 7.413511 7.703877 2.502450 4.330978 9.770304 9.540799 0.000000 10.486330 6.305221 5.316373 5.692598 7.142658 3.865043 3.377104 7.776539 5.346374 4.756618 3.430456 2.165293 9.254821 2.154149 1.091376 7.430121 7.725518 7.704246 7.413298 4.330977 2.502450 9.540502 9.770527 2.482170 0.000000 1.0894643 0.1239574 0.1199948 -9.95553 -9.94811 -9.94320 -9.94292 -9.93825 -9.93823 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77770 -18.77770 -14.05393 -10.03159 -10.03157 -9.95553 -9.94811 -9.94320 -9.94292 -9.93825 -9.93823 -9.93673 -9.93635 -9.91833 -1.01816 -1.00785 -0.88866 -0.81900 -0.75717 -0.72527 -0.71808 -0.67000 -0.61965 -0.61916 -0.57657 -0.56572 -0.55172 -0.52541 -0.48114 -0.46249 -0.44232 -0.44016 -0.43909 -0.41895 -0.41426 -0.39748 -0.39255 -0.39001 -0.37936 -0.37010 -0.35668 -0.35140 -0.35008 -0.34011 -0.31495 -0.31216 -0.26632 -0.26318 -0.25763 -0.24393 -0.23251 -0.22598 -0.22572 -0.11958 -0.07930 -0.06487 -0.01986 0.01705 0.03514 0.03792 0.04599 0.07974 0.08610 0.10084 0.10169 0.10446 0.11449 0.12018 0.12469 0.12641 0.12650 0.14660 0.15651 0.16641 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.03507 0.95467 0.94519 1.06359 0.82986 0.67867 0.85199 0.48623 0.03386 0.03779 0.02381 1.13244 0.85920 0.97528 0.83224 1.26561 1.12070 1.02393 0.37697 0.22453 0.34817 1.13244 0.85920 0.97528 0.83224 1.26852 1.11368 1.02803 0.37995 0.21749 0.35224 1.15928 0.83093 0.82544 0.72869 0.96920 0.96989 1.12085 0.16136 0.06198 0.43199 1.17432 0.81427 0.73266 0.64609 0.74932 0.97677 0.90620 0.03589 0.18134 0.12893 1.17430 0.81375 0.75174 0.48460 0.90639 0.92351 0.80017 -0.01151 -0.22615 0.20567 1.17430 0.81375 0.75174 0.48466 0.90724 0.92150 0.80134 -0.01236 -0.22437 0.20466 1.17429 0.81424 0.72843 0.59468 0.83966 0.94638 0.88194 -0.00712 0.18948 0.13817 1.17449 0.81386 0.79343 0.20862 0.90035 0.85760 0.75557 0.15328 0.09694 0.15638 1.17449 0.81386 0.79343 0.20866 0.89919 0.86028 0.75406 0.15469 0.09387 0.15796 1.17436 0.81400 0.75493 0.55255 0.90623 0.96430 0.75568 0.05472 0.18718 0.19899 1.17436 0.81400 0.75493 0.55258 0.90632 0.96411 0.75578 0.05424 0.18832 0.19829 1.17438 0.81423 0.71878 0.83665 0.84372 0.96319 0.81101 0.11945 0.34378 0.18744 1.17441 0.81413 0.75932 0.51294 0.92350 0.92881 0.76020 0.12091 -0.00263 0.22220 1.17441 0.81413 0.75932 0.51294 0.92416 0.92729 0.76108 0.12405 -0.01002 0.22642 0.50567 0.25718 0.50567 0.25720 0.50833 0.23771 0.50833 0.23771 0.51294 0.21673 0.51294 0.21675 0.50999 0.19510 0.50999 0.19511 0.51613 0.24200 0.51613 0.24201 3.8854 0.0139 0.5349 3.9221 -95.4183 -110.9890 -101.8890 0.6139 -10.9342 -0.4976 7.3471 -8.2236 0.8764 0.6139 -10.9342 -0.4976 410.1291 2.0396 69.6769 118.7818 0.1364 36.7805 79.7879 -1.0890 12.5683 1.9234 -7325.7881 -908.3879 -566.5152 -9.2678 -565.5218 -9.4063 -12.2652 -329.4677 -9.8994 -1275.3270 -1239.3270 -240.5282 -4.2091 -144.1840 -7.8079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0276699999999 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25IO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.358169 0.000000 6.344374 4.709603 0.000000 5.625488 2.379603 2.379514 0.000000 4.555850 2.969873 2.969501 1.467051 0.000000 7.522959 2.496294 3.592064 2.328958 3.753072 0.000000 7.519320 3.592192 2.496239 2.329005 3.753042 1.416688 0.000000 3.128822 3.652895 3.643334 2.500921 1.555141 4.544287 4.541908 0.000000 6.381214 1.256869 3.567174 1.426888 2.555010 1.498467 2.366052 3.394550 0.000000 6.374380 3.567226 1.256882 1.426914 2.554923 2.365880 1.498352 3.389468 2.366479 0.000000 8.687590 3.205926 4.883267 3.706520 5.090234 1.402770 2.459538 5.815315 2.630326 3.706189 0.000000 8.681005 4.883432 3.205867 3.706568 5.090157 2.459628 1.402782 5.811415 3.706403 2.630214 2.881205 0.000000 2.221764 4.782100 4.775827 3.838686 2.530926 5.993987 5.992440 1.532116 4.737594 4.734516 7.263585 7.260879 0.000000 9.714337 4.594263 5.271198 4.685667 6.139759 2.413080 2.798542 6.851526 3.863502 4.275681 1.419555 2.470087 8.343514 0.000000 9.711386 5.271349 4.594170 4.685692 6.139731 2.798640 2.413042 6.849868 4.275894 3.863347 2.470128 1.419529 8.342332 1.418272 0.000000 4.872837 3.934747 2.649234 2.086318 1.104786 4.367565 4.065774 2.198115 3.376677 2.673929 5.747236 5.277744 2.784436 6.658270 6.464118 0.000000 4.873753 2.645073 3.937328 2.086156 1.104755 4.064755 4.368275 2.198531 2.671603 3.378233 5.276247 5.748423 2.784199 6.463448 6.658740 1.801650 0.000000 3.258799 3.190048 4.300275 2.744606 2.184098 4.359996 4.637888 1.104300 3.177458 3.778259 5.475620 5.921658 2.174787 6.595687 6.782694 3.102001 2.531282 0.000000 3.258393 4.311703 3.174588 2.744516 2.183532 4.641415 4.356714 1.104274 3.784821 3.169823 5.927338 5.470067 2.175131 6.785396 6.593601 2.529581 3.101880 1.786668 0.000000 8.926874 3.066174 5.768670 4.243537 5.490479 2.177062 3.452801 6.169217 2.935495 4.540244 1.094404 3.975562 7.547332 2.200638 3.468912 6.262758 5.485166 5.682040 6.430151 0.000000 8.915470 5.768785 3.066054 4.243506 5.490236 3.452851 2.177043 6.162627 4.540388 2.935343 3.975569 1.094412 7.542624 3.468921 2.200678 5.487498 6.264634 6.421023 5.672274 5.069890 0.000000 2.711653 5.500053 4.658984 4.193889 2.835196 6.475579 6.273976 2.206997 5.301497 4.879919 7.816183 7.474215 1.101139 8.812294 8.665010 2.639066 3.196393 3.111025 2.539975 8.200940 7.619223 0.000000 2.711869 4.662138 5.497194 4.193885 2.835899 6.274257 6.474421 2.206852 4.881136 5.299952 7.474988 7.814339 1.101132 8.664925 8.811055 3.198368 2.639629 2.538931 3.111138 7.621123 8.198130 1.807837 0.000000 10.657856 5.359655 6.361143 5.723428 7.162334 3.410163 3.893599 7.849419 4.789093 5.369590 2.179643 3.454358 9.338484 1.095190 2.175942 7.716919 7.420150 7.516989 7.807962 2.534852 4.366165 9.850013 9.617817 0.000000 10.653087 6.361289 5.359574 5.723449 7.162278 3.893692 3.410130 7.846845 5.369798 4.788945 3.454404 2.179613 9.336598 2.175958 1.095186 7.421111 7.717674 7.803956 7.513575 4.366148 2.534913 9.617593 9.848366 2.492696 0.000000 1.0927611 0.1203424 0.1162110 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5995 NPrTT= 30465 LenC2= 5559 LenP2D= 18935. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 6.85D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -640.733059608812 -640.570381495120 0.162678113691 -640.942674909398 -0.372293414278 -640.999809960193 -0.057135050795 -641.011709409395 -0.011899449202 -641.014405267805 -0.002695858410 -641.014503246382 -0.000097978577 -641.014509906191 -0.000006659809 -641.014511280952 -0.000001374761 -641.014511382909 -0.000000101957 -641.014511400795 -0.000000017886 -641.014511401671 -0.000000000877 -641.014511401904 -0.000000000233 -641.014511401958 -0.000000000054 -641.014511401970 -0.000000000012 -641.014511402 15 6.305269632813e+02 -3.286579303188e+03 1.116281708959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 939524096 MDV= 831275151 LenX= 831275151 LenY= 831245469 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.52862981e+00 5.45545382e-03 2.10453273e-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 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008821638 0.000305378 -0.009626405 -0.026034965 0.074100869 0.010491801 -0.024628322 -0.075202182 0.004070115 -0.001321315 -0.000092307 0.001324204 0.007705400 -0.000172403 0.006535373 -0.015491079 -0.012245697 0.003882816 -0.015726837 0.011561560 0.004895946 0.008965491 0.000509381 -0.010339970 0.021479884 -0.077231455 -0.008342191 0.020079672 0.078086027 -0.001678728 0.010628104 0.011456723 -0.002692336 0.010868073 -0.010977553 -0.003668132 -0.003054505 -0.000441717 0.010482203 0.004561937 0.017091724 -0.000639937 0.004873737 -0.016882162 -0.002113432 0.002694740 0.004022567 -0.003873426 0.002735564 -0.003637700 -0.004224009 -0.001632322 -0.001467035 0.003887492 -0.001608414 0.001097234 0.004031679 -0.000739802 0.002520273 0.000330869 -0.000692461 -0.002554808 0.000120359 -0.000062466 -0.001389790 -0.000701914 -0.000076344 0.001419769 -0.000573807 0.002644884 0.000616198 -0.000767128 0.002652983 -0.000492895 -0.000811442 0.078086027 0.019401506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -641.023337050720 -641.025386153131 -0.002049102410 -641.025251511315 0.000134641815 -641.025407507740 -0.000155996424 -641.025411430290 -0.000003922550 -641.025411745233 -0.000000314944 -641.025411776342 -0.000000031108 -641.025411778050 -0.000000001708 -641.025411778146 -0.000000000096 -641.025411778197 -0.000000000051 -641.025411778202 -0.000000000006 -641.025411778 11 6.299852653202e+02 -3.271866070094e+03 1.109216311286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 939524096 MDV= 831275151 LenX= 831275151 LenY= 831245469 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778427 -18.778426 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.03610 0.95327 0.92815 1.06216 0.83833 0.66969 0.85713 0.52088 0.03330 0.03909 0.02420 1.13255 0.85912 0.97918 0.85678 1.26842 1.08202 1.01542 0.39984 0.24318 0.36239 1.13255 0.85912 0.97917 0.85683 1.27139 1.07466 1.01980 0.40234 0.23671 0.36630 1.15925 0.83095 0.82698 0.71195 0.98091 0.97194 1.12159 0.14950 0.04824 0.42306 1.17430 0.81426 0.73415 0.64163 0.74866 0.98637 0.90710 0.02722 0.18099 0.13081 1.17431 0.81378 0.75070 0.49601 0.90193 0.92241 0.79849 -0.01992 -0.22898 0.20811 1.17431 0.81378 0.75070 0.49600 0.90267 0.92061 0.79962 -0.02051 -0.22793 0.20727 1.17430 0.81424 0.72905 0.60253 0.83048 0.95204 0.88038 -0.00212 0.18331 0.13522 1.17454 0.81388 0.79252 0.23476 0.89332 0.84597 0.74701 0.15520 0.08756 0.16768 1.17454 0.81388 0.79251 0.23493 0.89232 0.84843 0.74559 0.15632 0.08414 0.16964 1.17439 0.81402 0.75561 0.56006 0.89822 0.96053 0.74936 0.05602 0.18237 0.20128 1.17439 0.81402 0.75561 0.56006 0.89815 0.96070 0.74927 0.05579 0.18304 0.20082 1.17445 0.81423 0.72208 0.83014 0.82834 0.96284 0.79568 0.12510 0.33128 0.20101 1.17444 0.81415 0.75960 0.52520 0.92232 0.91826 0.75354 0.11656 -0.00023 0.22614 1.17444 0.81415 0.75960 0.52520 0.92289 0.91681 0.75443 0.11933 -0.00718 0.23032 0.50909 0.24925 0.50906 0.24924 0.51067 0.23709 0.51066 0.23670 0.51068 0.21852 0.51067 0.21853 0.50961 0.19743 0.50961 0.19745 0.51404 0.24566 0.51404 0.24566 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 I O O N C C C C C C C C C C C H H H H H H H H H H 0.037692 -0.198880 -0.198861 -0.224376 -0.345489 0.183165 0.183497 -0.299434 0.087560 0.087679 -0.351881 -0.351871 -0.785153 -0.209990 -0.209998 0.241658 0.241704 0.252241 0.252635 0.270796 0.270794 0.292960 0.292943 0.240306 0.240303 0.00000 1.62738086e+00 7.23051684e-03 2.29409352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1364 0.0184 0.5831 4.1773 -95.4502 -112.1751 -102.3023 0.5940 -11.2263 -0.5457 7.8590 -8.8659 1.0069 0.5940 -11.2263 -0.5457 428.6173 2.5217 69.6394 121.4224 0.6120 36.3770 81.7482 -1.0619 12.0921 1.9948 -7567.6844 -932.2374 -552.2554 -13.9428 -570.5948 -13.6679 -14.8899 -335.9698 -12.1709 -1314.5555 -1277.0441 -241.4345 -4.3063 -146.0277 -8.9592 0 -641.0254118 6.699E-9 3.183E-4 5.8429812,-6.5915722,0.748591,0.4416291,-8.3464923,-0.405685 C01 [X(C11H10I1N1O2)] 1.6273809 0.0072305 0.2294094 @ 0.000141503 -0.000013397 0.000171307 0.000378028 -0.001110343 -0.000266502 0.000367190 0.001134482 -0.000140859 -0.000076211 -0.000005890 -0.000060374 -0.000146463 -0.000007832 -0.000004565 0.000097202 0.000360913 -0.000103023 0.000109743 -0.000347192 -0.000124978 -0.000373645 -0.000025125 0.000174332 -0.000304157 0.001314129 0.000383639 -0.000298132 -0.001332399 0.000213324 -0.000129282 -0.000163149 0.000055789 -0.000128317 0.000161441 0.000076654 0.000169019 0.000003026 -0.000167403 0.000062242 -0.000168841 -0.000031724 0.000058957 0.000177068 -0.000017645 0.000000452 -0.000007512 0.000017943 0.000002236 0.000020396 0.000009248 0.000102529 -0.000006594 -0.000106067 0.000102680 0.000012910 -0.000103839 -0.000043215 0.000000693 -0.000000345 -0.000037371 0.000002736 0.000009974 -0.000060680 -0.000024857 0.000018911 -0.000062785 0.000016890 0.000015790 0.000033377 -0.000053654 -0.000014960 0.000035098 0.000062103 -0.000004627 305.0276699999999 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25IO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000230283 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0276699999999 0 1 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25IO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29248.inp" -scrdir="/scratch/" chk=000230283-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 000230283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 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 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001365 0.000325 0.037129 0.013136 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.508976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 891.6391083223 171 395 171 53 53 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 25 25 25 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 0 305.0276699999999 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25IO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.358169 0.000000 6.344373 4.709603 0.000000 5.625488 2.379603 2.379514 0.000000 4.555850 2.969873 2.969501 1.467051 0.000000 7.522958 2.496294 3.592063 2.328958 3.753071 0.000000 7.519320 3.592192 2.496239 2.329005 3.753041 1.416688 0.000000 3.128822 3.652896 3.643334 2.500921 1.555141 4.544287 4.541908 0.000000 6.381214 1.256870 3.567173 1.426887 2.555010 1.498467 2.366052 3.394550 0.000000 6.374379 3.567226 1.256882 1.426915 2.554923 2.365880 1.498352 3.389468 2.366479 0.000000 8.687590 3.205925 4.883267 3.706520 5.090234 1.402771 2.459538 5.815315 2.630326 3.706190 0.000000 8.681004 4.883432 3.205867 3.706567 5.090157 2.459628 1.402782 5.811415 3.706403 2.630215 2.881205 0.000000 2.221764 4.782101 4.775827 3.838686 2.530926 5.993986 5.992440 1.532115 4.737594 4.734516 7.263584 7.260879 0.000000 9.714338 4.594263 5.271198 4.685667 6.139759 2.413081 2.798543 6.851526 3.863503 4.275682 1.419555 2.470087 8.343515 0.000000 9.711386 5.271348 4.594169 4.685692 6.139731 2.798640 2.413042 6.849868 4.275894 3.863347 2.470129 1.419529 8.342331 1.418273 0.000000 4.872836 3.934747 2.649234 2.086318 1.104786 4.367564 4.065775 2.198115 3.376677 2.673929 5.747236 5.277744 2.784435 6.658270 6.464118 0.000000 4.873753 2.645074 3.937327 2.086155 1.104756 4.064754 4.368274 2.198531 2.671602 3.378232 5.276247 5.748422 2.784199 6.463448 6.658740 1.801649 0.000000 3.258799 3.190049 4.300275 2.744605 2.184098 4.359995 4.637887 1.104300 3.177457 3.778258 5.475620 5.921658 2.174788 6.595687 6.782694 3.102000 2.531282 0.000000 3.258393 4.311703 3.174588 2.744516 2.183531 4.641414 4.356713 1.104274 3.784820 3.169822 5.927338 5.470067 2.175130 6.785396 6.593601 2.529580 3.101879 1.786667 0.000000 8.926873 3.066173 5.768669 4.243536 5.490478 2.177062 3.452801 6.169217 2.935494 4.540244 1.094404 3.975562 7.547331 2.200638 3.468912 6.262758 5.485165 5.682039 6.430150 0.000000 8.915470 5.768785 3.066054 4.243506 5.490236 3.452851 2.177043 6.162628 4.540388 2.935343 3.975569 1.094412 7.542624 3.468921 2.200678 5.487499 6.264634 6.421022 5.672274 5.069889 0.000000 2.711653 5.500054 4.658984 4.193889 2.835196 6.475579 6.273976 2.206998 5.301497 4.879919 7.816183 7.474215 1.101140 8.812295 8.665010 2.639066 3.196393 3.111026 2.539975 8.200940 7.619223 0.000000 2.711869 4.662138 5.497194 4.193884 2.835899 6.274256 6.474420 2.206852 4.881136 5.299952 7.474988 7.814339 1.101132 8.664925 8.811054 3.198367 2.639630 2.538931 3.111137 7.621122 8.198130 1.807837 0.000000 10.657856 5.359654 6.361143 5.723428 7.162334 3.410164 3.893599 7.849419 4.789093 5.369590 2.179643 3.454358 9.338483 1.095190 2.175942 7.716919 7.420150 7.516988 7.807962 2.534853 4.366166 9.850013 9.617817 0.000000 10.653086 6.361289 5.359573 5.723449 7.162277 3.893692 3.410130 7.846846 5.369798 4.788945 3.454404 2.179613 9.336597 2.175958 1.095185 7.421111 7.717674 7.803956 7.513575 4.366149 2.534913 9.617592 9.848366 2.492697 0.000000 C11H10INO2 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 0 305.0276699999999 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25IO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0927612 0.1203424 0.1162110 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= 5995 NPrTT= 30465 LenC2= 5559 LenP2D= 18935. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 6.85D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -640.743321366111 -640.497654894531 0.245666471580 -640.944066604383 -0.446411709852 -641.009825076645 -0.065758472262 -641.021580035308 -0.011754958663 -641.025238418029 -0.003658382721 -641.025364940283 -0.000126522254 -641.025372966986 -0.000008026704 -641.025375264559 -0.000002297572 -641.025375398797 -0.000000134238 -641.025375432429 -0.000000033632 -641.025375443554 -0.000000011124 -641.025375444382 -0.000000000828 -641.025375444469 -0.000000000087 -641.025375444466 0.000000000003 -641.025375444 15 6.299855843598e+02 -3.271866924734e+03 1.109216856608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793364. IVT= 108655 IEndB= 108655 NGot= 939524096 MDV= 831274871 LenX= 831274871 LenY= 831245189 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523671 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=110692365. 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= 14706 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 8.02D-15 1.28D-09 XBig12= 4.46D+02 1.61D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.02D-15 1.28D-09 XBig12= 2.38D+02 3.21D+00. 75 vectors produced by pass 2 Test12= 8.02D-15 1.28D-09 XBig12= 7.44D-01 1.13D-01. 75 vectors produced by pass 3 Test12= 8.02D-15 1.28D-09 XBig12= 5.16D-04 3.67D-03. 59 vectors produced by pass 4 Test12= 8.02D-15 1.28D-09 XBig12= 5.47D-08 2.90D-05. 9 vectors produced by pass 5 Test12= 8.02D-15 1.28D-09 XBig12= 5.77D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.28D-09 XBig12= 1.35D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.829 0.021 142.685 -15.290 -0.063 98.900 337.755 0.308 371.041 -34.770 -0.675 175.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1248.200S Thu Jan 4 14:36:30 2018 -18.77842 -18.77842 -14.06648 -10.03573 -10.03570 -9.95766 -9.95341 -9.94889 -9.94860 -9.94416 -9.94414 -9.94282 -9.94253 -9.92122 -0.99503 -0.97684 -0.89603 -0.81757 -0.75811 -0.72417 -0.71611 -0.66971 -0.62717 -0.62049 -0.57985 -0.57016 -0.55411 -0.52505 -0.48277 -0.46539 -0.44228 -0.44120 -0.44077 -0.41905 -0.41597 -0.39399 -0.39015 -0.38699 -0.37307 -0.36439 -0.35485 -0.35268 -0.34733 -0.34014 -0.31848 -0.31114 -0.26515 -0.26256 -0.25325 -0.24785 -0.23263 -0.22667 -0.22634 -0.13016 -0.08535 -0.07507 -0.02866 0.00606 0.03568 0.03903 0.04346 0.07673 0.08358 0.09154 0.09931 0.10314 0.11112 0.12151 0.12330 0.12345 0.12462 0.14488 0.14848 0.16602 0.17126 0.18138 0.18144 0.18880 0.20045 0.20933 0.22197 0.23468 0.23849 0.25602 0.26014 0.26279 0.26731 0.27222 0.28522 0.30451 0.31035 0.31449 0.31594 0.31666 0.33768 0.34223 0.34455 0.36094 0.36192 0.37017 0.38745 0.39984 0.40165 0.41220 0.42011 0.43066 0.43167 0.43700 0.46033 0.48494 0.48545 0.51535 0.51749 0.53768 0.56336 0.59083 0.59303 0.62512 0.64334 0.65782 0.66064 0.72251 0.73511 0.74173 0.75677 0.75995 0.76954 0.77942 0.79818 0.81698 0.87644 0.88060 0.89937 0.90069 0.92089 0.93583 0.97762 0.97789 0.99199 1.01522 1.04012 1.04113 1.07508 1.08542 1.11030 1.12582 1.15204 1.18093 1.19665 1.22585 1.25053 1.32051 1.43188 1.48528 1.65996 1.71069 12.38599 22.24039 22.45628 22.47293 22.53767 22.55187 22.55423 22.56358 22.62942 22.65726 22.66301 22.76136 31.48100 41.52157 41.54240 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 I O O N C C C C C C C C C C C H H H H H H H H H H 0.037693 -0.198930 -0.198901 -0.224544 -0.345321 0.183267 0.183567 -0.299367 0.087671 0.087735 -0.351908 -0.351910 -0.785186 -0.209999 -0.210029 0.241603 0.241656 0.252203 0.252608 0.270782 0.270793 0.292959 0.292945 0.240300 0.240311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O O N C C C C C C C C C C C 0.037693 -0.198930 -0.198901 -0.224544 0.137938 0.183267 0.183567 0.205444 0.087671 0.087735 -0.081126 -0.081117 -0.199282 0.030302 0.030282 0.00000 1.64323942e+00 -3.77000681e-04 -1.63531508e-02 2.14828563e+02 2.06925671e-02 1.42685358e+02 -1.52898814e+01 -6.28844184e-02 9.89002049e+01 -25.1833 -4.4549 -3.9734 -0.0006 -0.0003 0.0004 9.4891 30.0750 57.2676 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 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 -14.5857 30.0616 56.6694 75.3552 93.0228 138.3412 167.7744 189.4118 214.5910 229.0621 259.1020 328.5319 378.0574 416.6187 455.7226 506.2821 522.8111 568.8181 622.0835 659.0097 677.0770 702.1343 717.6498 743.1283 784.2674 789.7661 796.5464 858.3315 907.0429 954.4839 975.2268 978.7133 1007.0035 1010.2720 1019.8453 1046.5355 1055.9689 1072.8691 1168.1750 1171.1406 1202.1801 1207.5755 1210.2153 1281.9812 1284.2500 1301.5891 1329.6577 1336.6093 1368.1593 1415.7997 1443.1039 1450.0141 1453.7935 1456.5097 1475.1661 1614.3893 1616.6904 1625.2729 1672.8037 3011.0965 3020.7654 3049.3124 3067.9592 3090.7419 3135.1281 3140.2168 3153.6666 3165.2400 3175.0590 5.3528 8.0930 2.0183 3.0854 10.7112 4.9767 7.7067 6.3751 5.6629 3.9854 3.4532 10.3747 4.4645 3.4282 4.8615 5.7718 7.2177 7.9336 7.0714 4.8034 5.1777 5.0865 3.1676 1.1234 3.5208 1.8155 1.6822 3.4520 1.3919 6.8877 1.4129 1.8267 1.3479 3.0907 2.5343 1.5418 3.8593 2.6738 1.1996 2.0128 1.7253 1.6422 1.8557 1.2501 1.3788 1.2814 1.2162 3.4863 1.6945 5.9897 1.1330 1.3949 2.4665 1.7441 1.0890 7.6876 8.4396 10.6609 11.7116 1.0589 1.0586 1.0559 1.1042 1.1066 1.1106 1.0865 1.0906 1.0957 1.1004 0.0007 0.0043 0.0038 0.0103 0.0546 0.0561 0.1278 0.1348 0.1536 0.1232 0.1366 0.6597 0.3760 0.3506 0.5949 0.8717 1.1624 1.5124 1.6123 1.2291 1.3985 1.4774 0.9612 0.3655 1.2759 0.6672 0.6289 1.4984 0.6747 3.6971 0.7917 1.0310 0.8053 1.8586 1.5530 0.9949 2.5355 1.8133 0.9645 1.6265 1.4691 1.4109 1.6013 1.2105 1.3399 1.2790 1.2669 3.6696 1.8689 7.0739 1.3902 1.7280 3.0714 2.1800 1.3963 11.8048 12.9965 16.5920 19.3088 5.6567 5.6913 5.7845 6.1233 6.2282 6.4316 6.3125 6.3910 6.4676 6.5359 0.0087 0.8827 0.6207 0.8690 4.4861 0.0014 1.7566 4.7234 2.4972 0.4134 3.1892 21.0886 7.9264 2.6395 0.0000 11.8048 9.2563 9.4502 3.1000 0.0163 0.2381 9.4740 79.4433 12.8596 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