Gaussian 09 GINC-KIMIK2133 CBGUSER 000035567 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.53609999999992 0 1 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20ClOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23825.inp" -scrdir="/scratch/" chk=000035567.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 10 10 11 11 11 12 12 12 10 8 11 9 12 7 9 7 8 8 9 10 13 14 15 16 17 18 19 20 1.7781 1.3753 1.4203 1.3753 1.4204 1.3428 1.3427 1.3428 1.3428 1.3427 1.3427 1.4911 1.0943 1.0943 1.0952 1.0941 1.0953 1.0954 1.0952 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 8 4 4 5 2 2 5 3 3 4 1 1 1 7 7 13 2 2 2 15 15 16 3 3 3 18 18 19 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 9 8 9 5 10 10 5 6 6 4 6 6 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 116.556 116.5595 113.3696 113.3677 113.3675 126.6282 116.6737 116.6981 116.689 116.6785 126.6324 116.698 116.6672 126.6347 110.7024 108.0138 108.0098 110.9179 110.9131 108.1673 111.092 107.9481 111.0906 107.8577 110.8364 107.86 111.0832 111.0893 107.9439 110.8313 107.8639 107.8742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 12 12 9 9 9 9 9 7 7 8 8 7 7 9 9 8 8 4 4 4 5 5 5 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 11 11 11 9 9 12 12 12 7 7 9 9 7 7 8 8 8 8 9 9 10 10 10 10 10 10 5 6 15 16 17 4 6 18 19 20 5 10 3 6 4 10 2 6 2 5 3 4 1 13 14 1 13 14 179.9967 0.0988 -61.9749 179.9633 61.8995 179.9975 -0.0945 61.9652 -61.8953 -179.973 -0.0074 -179.9549 179.9073 0.0097 0.0077 179.9552 -179.8968 -0.0104 179.8987 0.0123 -179.9095 -0.0119 89.9554 -29.9365 -150.1609 -89.9975 150.1107 29.8863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3927 LenP2D= 13399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.82D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00884 0.01417 0.01422 0.01748 0.02018 0.02025 0.02339 0.02433 0.02449 0.02453 0.05347 0.05371 0.07702 0.09406 0.10290 0.10873 0.10875 0.13824 0.15338 0.16000 0.16000 0.16000 0.16000 0.16047 0.16233 0.19687 0.22683 0.24748 0.24999 0.25000 0.25000 0.25000 0.25128 0.25749 0.31451 0.33805 0.34098 0.34202 0.34209 0.34214 0.34320 0.34334 0.34340 0.35824 0.38296 0.42404 0.48229 0.49964 0.51826 0.52790 0.56347 0.56586 0.56597 0.60411 RFO step: Lambda=-1.41661109D-06. 1 2 3 0.00152833 0.00000242 0.00000000 0.00000121 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.57994 2.58191 2.80132 2.58191 2.80131 2.58463 2.58040 2.58463 2.58041 2.58204 2.58205 2.83805 2.07230 2.07230 2.08343 2.07554 2.08357 2.08343 2.08357 2.07554 2.04970 2.04970 1.99169 1.99169 1.99555 2.19717 2.04301 2.04300 2.00678 2.08134 2.19505 2.00679 2.08134 2.19505 1.90497 1.84082 1.84083 1.94533 1.94531 1.97918 1.92650 1.81391 1.92753 1.94164 1.91060 1.94220 1.92650 1.92752 1.81391 1.91060 1.94164 1.94220 3.13945 -0.00756 -1.05950 3.14027 1.05569 -3.13941 0.00752 1.05949 -1.05571 -3.14029 0.01845 -3.11903 -3.13994 -0.00409 -0.01847 3.11901 3.13989 0.00412 -3.12763 0.00791 3.12770 -0.00793 1.56875 -0.45751 -2.68816 -1.56910 2.68782 0.45718 -0.00002 0.00021 -0.00023 0.00021 -0.00023 0.00013 -0.00019 0.00013 -0.00019 0.00001 0.00001 0.00003 0.00011 0.00011 0.00006 0.00017 0.00006 0.00006 0.00006 0.00017 0.00014 0.00014 0.00001 0.00001 0.00008 -0.00005 0.00003 0.00003 -0.00007 0.00010 -0.00003 -0.00007 0.00010 -0.00003 0.00001 0.00005 0.00005 -0.00003 -0.00003 -0.00003 0.00006 0.00014 0.00005 -0.00009 -0.00005 -0.00009 0.00006 0.00005 0.00014 -0.00005 -0.00010 -0.00009 -0.00008 0.00006 -0.00001 0.00000 0.00000 0.00008 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00010 0.00005 0.00002 0.00002 0.00010 -0.00005 -0.00007 0.00008 0.00007 -0.00008 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00136 -0.00016 -0.00032 -0.00016 -0.00031 0.00027 0.00013 0.00027 0.00013 0.00026 0.00026 0.00025 0.00015 0.00015 0.00014 0.00005 0.00015 0.00014 0.00015 0.00005 0.00032 0.00032 -0.00019 -0.00019 -0.00017 0.00018 -0.00009 -0.00009 -0.00010 -0.00007 0.00017 -0.00010 -0.00007 0.00017 0.00060 0.00044 0.00044 -0.00056 -0.00057 -0.00018 0.00012 0.00029 0.00005 0.00015 -0.00069 0.00014 0.00012 0.00005 0.00029 -0.00069 0.00015 0.00014 -0.00090 0.00058 0.00055 0.00015 -0.00021 0.00087 -0.00056 -0.00055 0.00020 -0.00015 -0.00003 -0.00097 -0.00109 0.00045 0.00004 0.00098 0.00111 -0.00047 -0.00083 0.00082 0.00079 -0.00081 0.00041 -0.00016 0.00098 -0.00044 -0.00101 0.00013 0.00005 0.00059 -0.00084 0.00059 -0.00084 -0.00018 -0.00057 -0.00018 -0.00057 -0.00040 -0.00040 -0.00007 0.00016 0.00016 0.00002 0.00040 0.00001 0.00002 0.00001 0.00040 0.00016 0.00016 0.00029 0.00029 0.00029 -0.00039 0.00019 0.00019 -0.00002 0.00027 -0.00023 -0.00003 0.00027 -0.00023 -0.00007 0.00047 0.00046 0.00004 0.00005 -0.00088 0.00038 0.00072 0.00043 -0.00097 0.00040 -0.00095 0.00038 0.00043 0.00072 0.00040 -0.00097 -0.00094 -0.00062 0.00083 -0.00088 -0.00033 0.00016 0.00058 -0.00080 0.00088 -0.00015 0.00033 -0.00105 0.00118 -0.00063 0.00085 0.00106 -0.00116 0.00067 -0.00089 -0.00089 0.00073 0.00083 -0.00071 -0.00097 -0.00153 -0.00042 0.00105 0.00050 0.00161 -0.00131 0.00042 -0.00115 0.00043 -0.00115 0.00010 -0.00043 0.00010 -0.00044 -0.00013 -0.00013 0.00018 0.00030 0.00030 0.00016 0.00044 0.00016 0.00016 0.00016 0.00044 0.00048 0.00048 0.00011 0.00011 0.00012 -0.00021 0.00010 0.00010 -0.00013 0.00020 -0.00006 -0.00013 0.00020 -0.00006 0.00054 0.00090 0.00090 -0.00052 -0.00052 -0.00106 0.00050 0.00101 0.00048 -0.00082 -0.00029 -0.00081 0.00049 0.00048 0.00101 -0.00029 -0.00082 -0.00080 -0.00152 0.00141 -0.00033 -0.00018 -0.00004 0.00145 -0.00136 0.00033 0.00005 0.00018 -0.00108 0.00021 -0.00172 0.00130 0.00111 -0.00019 0.00179 -0.00136 -0.00172 0.00155 0.00162 -0.00152 -0.00056 -0.00169 0.00056 0.00061 -0.00051 0.00174 3.57864 2.58234 2.80016 2.58234 2.80016 2.58472 2.57997 2.58472 2.57998 2.58190 2.58191 2.83823 2.07261 2.07260 2.08359 2.07598 2.08373 2.08359 2.08373 2.07598 2.05017 2.05017 1.99180 1.99180 1.99567 2.19696 2.04311 2.04310 2.00665 2.08154 2.19499 2.00666 2.08154 2.19499 1.90551 1.84172 1.84173 1.94481 1.94480 1.97812 1.92700 1.81492 1.92801 1.94082 1.91032 1.94140 1.92700 1.92800 1.81492 1.91032 1.94082 1.94140 3.13793 -0.00615 -1.05983 3.14009 1.05565 -3.13796 0.00617 1.05982 -1.05566 -3.14011 0.01737 -3.11881 3.14152 -0.00279 -0.01736 3.11883 -3.14151 0.00276 -3.12934 0.00946 3.12932 -0.00945 1.56819 -0.45920 -2.68760 -1.56848 2.68731 0.45891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000090 0.005333 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.922811e-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 1 2 2 3 3 4 4 5 5 6 6 7 10 10 11 11 11 12 12 12 10 8 11 9 12 7 9 7 8 8 9 10 13 14 15 16 17 18 19 20 1.8944 1.3663 1.4824 1.3663 1.4824 1.3677 1.3655 1.3677 1.3655 1.3664 1.3664 1.5018 1.0966 1.0966 1.1025 1.0983 1.1026 1.1025 1.1026 1.0983 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 8 9 7 7 8 4 4 5 2 2 5 3 3 4 1 1 1 7 7 13 2 2 2 15 15 16 3 3 3 18 18 19 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 9 8 9 5 10 10 5 6 6 4 6 6 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 117.439 117.439 114.1156 114.1155 114.3367 125.8886 117.0557 117.0553 114.98 119.2522 125.767 114.9804 119.2518 125.767 109.147 105.4712 105.4717 111.4591 111.4583 113.3987 110.3804 103.9296 110.4391 111.2477 109.4694 111.2801 110.3806 110.4389 103.9295 109.4695 111.2477 111.28 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 11 8 8 8 12 12 9 9 9 9 9 7 7 8 8 7 7 9 9 8 8 4 4 4 5 5 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 8 8 11 11 11 9 9 12 12 12 7 7 9 9 7 7 8 8 8 8 9 9 10 10 10 10 10 5 6 15 16 17 4 6 18 19 20 5 10 3 6 4 10 2 6 2 5 3 4 1 13 14 1 13 179.8773 -0.4333 -60.7049 179.9244 60.4866 -179.8748 0.431 60.704 -60.4877 -179.9253 1.0571 -178.7071 180.0945 -0.2343 -1.058 178.7062 -180.0977 0.2363 -179.1998 0.4533 179.204 -0.4544 89.8829 -26.2137 -154.0203 -89.9026 154.0008 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20ClOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 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0.25137 0.51426 0.25264 0.51549 0.24045 4.8719 -0.0006 -0.9433 4.9624 -67.2215 -83.8487 -74.3377 -0.0058 6.5515 -0.0004 7.9145 -8.7128 0.7983 -0.0058 6.5515 -0.0004 114.4993 -0.0268 -19.4923 53.7216 0.0125 -22.4965 21.0146 -0.0007 -2.0905 0.0048 -2336.7405 -1070.0289 -186.3632 0.0561 125.3618 -0.0436 -0.0107 58.5770 -0.0042 -477.5857 -403.0841 -206.8508 -0.0019 33.1349 0.0149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20ClOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.584842 0.000000 5.584575 4.710679 0.000000 3.494885 4.096675 2.303709 0.000000 3.495093 2.303708 4.096675 2.436097 0.000000 5.151761 2.357573 2.357572 2.431570 2.431570 0.000000 2.776814 3.527162 3.527163 1.367726 1.367726 2.726524 0.000000 4.614724 1.366289 3.561382 2.731001 1.365496 1.366355 2.293773 0.000000 4.614580 3.561386 1.366289 1.365491 2.731001 1.366359 2.293770 2.296211 0.000000 1.894425 4.752045 4.752051 2.448431 2.448426 4.228192 1.501833 3.671615 3.671615 0.000000 6.876743 1.482393 4.926655 4.983121 3.662763 2.719881 4.729028 2.435332 4.085463 6.079156 0.000000 6.876512 4.926648 1.482391 3.662760 4.983115 2.719873 4.729024 4.085452 2.435330 6.079156 4.686036 0.000000 2.428940 5.607224 4.775630 2.582828 3.337096 4.745277 2.159418 4.428667 3.924824 1.096616 6.856457 6.198534 0.000000 2.428947 4.775523 5.607284 3.337147 2.582733 4.745256 2.159407 3.924761 4.428690 1.096615 6.198446 6.856497 1.833105 0.000000 6.891409 2.133384 4.682527 5.011396 4.016069 2.700718 4.930852 2.746225 4.001392 6.323477 1.102504 4.301075 7.087837 6.593587 0.000000 7.544127 2.046387 6.023601 5.959786 4.349802 3.787341 5.549792 3.292306 5.146306 6.798091 1.098328 5.756253 7.644054 6.778015 1.816455 0.000000 7.355320 2.134178 4.659437 5.001040 4.017278 2.692421 4.930366 2.745645 3.987606 6.332713 1.102580 4.275701 6.980513 6.484747 1.800423 1.816870 0.000000 6.891200 4.682485 2.133386 4.016052 5.011352 2.700682 4.930819 4.001337 2.746220 6.323449 4.301053 1.102505 6.593680 7.087789 3.688328 5.331952 4.083364 0.000000 7.355174 4.659464 2.134173 4.017287 5.001070 2.692440 4.930387 3.987636 2.745648 6.332735 4.275722 1.102579 6.484793 6.980606 4.083400 5.302355 3.641889 1.800426 0.000000 7.543817 6.023594 2.046385 4.349800 5.959782 3.787334 5.549789 5.146296 3.292303 6.798093 5.756253 1.098328 6.778129 7.644118 5.331967 6.813461 5.302339 1.816457 1.816868 0.000000 1.0752008 0.5098383 0.3707061 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3910 LenP2D= 13267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.10D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1007.20339060323 -1007.22679359291 -0.023402989686 -1007.38772966317 -0.160936070258 -1007.38525527585 0.002474387317 -1007.39388299029 -0.008627714433 -1007.39506285605 -0.001179865767 -1007.39510090256 -0.000038046504 -1007.39510512439 -0.000004221832 -1007.39504295565 0.000062168738 -1007.39504311599 -0.000000160340 -1007.39504314256 -0.000000026568 -1007.39504334686 -0.000000204301 -1007.39504334944 -0.000000002582 -1007.39504334960 -0.000000000158 -1007.39504334963 -0.000000000034 -1007.39504334964 -0.000000000003 -1007.39504335 16 1.004615471311e+03 -3.956086135977e+03 1.152385298452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91676747e+00 -2.38420382e-04 -3.71129752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019936163 -0.000014654 0.035616674 -0.034278691 0.004368887 -0.005195209 -0.034226786 -0.004386953 -0.005181551 -0.001347479 -0.019312274 -0.000763200 -0.001372403 0.019261456 -0.000773445 0.008273475 0.000062245 0.000823137 -0.023459001 0.000008851 -0.005742556 0.017871812 0.026120591 0.003701651 0.017922519 -0.026157587 0.003682579 0.004315120 0.000071567 -0.036193260 0.029508648 0.004509895 0.004198255 0.029392748 -0.004468184 0.004304260 0.001412268 -0.004803632 0.000461608 0.001407018 0.004791991 0.000463222 0.002884933 -0.006185825 0.002686216 -0.004251034 0.006867619 -0.000585071 0.003612727 -0.006182892 -0.001745056 0.002876450 0.006134152 0.002617388 0.003636442 0.006190042 -0.001787457 -0.004242602 -0.006875294 -0.000588184 0.036193260 0.013587565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.40897230412 -1007.40903131829 -0.000059014168 -1007.40903002200 0.000001296294 -1007.40903181907 -0.000001797067 -1007.40903185427 -0.000000035203 -1007.40903186516 -0.000000010897 -1007.40903186569 -0.000000000526 -1007.40903186573 -0.000000000035 -1007.40903186573 -0.000000000004 -1007.40903187 9 1.003827194782e+03 -3.925456171922e+03 1.137753284028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.689441 -18.827893 -18.827892 -14.035731 -14.025529 -14.025523 -10.052079 -10.052072 -10.008225 -9.966559 -9.966556 -9.962533 -9.167823 -6.994258 -6.979819 -6.979350 -1.030438 -1.016068 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22402 0.97417 1.01219 1.08587 0.92834 1.79801 1.80356 1.78542 0.22837 0.22763 0.22913 0.85532 0.92980 0.69805 0.90853 0.97905 0.63200 1.13237 0.85930 0.95554 0.87541 1.03161 1.12850 1.26507 0.19055 0.31535 0.44834 1.13237 0.85930 0.95553 0.87541 1.03170 1.12842 1.26507 0.19064 0.31526 0.44834 1.15978 0.83026 0.89358 0.74140 0.95823 1.08579 0.88399 -0.01675 0.18557 0.28210 1.15978 0.83026 0.89358 0.74140 0.95815 1.08587 0.88398 -0.01689 0.18573 0.28209 1.15965 0.83042 0.87997 0.71976 1.13142 0.90727 0.92524 0.29154 -0.05925 0.34209 1.17450 0.81413 0.78713 0.30371 0.92427 0.85294 0.74540 -0.09208 0.15807 0.22875 1.17441 0.81426 0.79152 0.23729 0.88874 0.83534 0.79385 0.11049 0.09865 0.18086 1.17441 0.81426 0.79152 0.23729 0.88877 0.83532 0.79385 0.11058 0.09855 0.18086 1.17440 0.81405 0.73009 0.86260 0.85207 1.00788 0.75228 0.11284 0.26986 0.10931 1.17438 0.81429 0.75386 0.67504 0.66604 0.98917 0.97208 0.05843 0.20370 0.19278 1.17438 0.81429 0.75386 0.67504 0.66606 0.98915 0.97208 0.05842 0.20370 0.19278 0.50610 0.20791 0.50610 0.20791 0.51004 0.24965 0.51248 0.24416 0.51016 0.25153 0.51004 0.24965 0.51016 0.25153 0.51248 0.24416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C H H H H H H H H -0.043302 -0.202035 -0.202035 -0.003941 -0.003961 -0.128114 0.103180 0.074599 0.074605 -0.685385 -0.499765 -0.499765 0.285993 0.285998 0.240308 0.243353 0.238304 0.240307 0.238303 0.243353 0.00000 2.18035431e+00 -3.20293885e-04 -3.75906355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5419 -0.0008 -0.9555 5.6237 -66.5264 -81.8048 -74.9261 -0.0047 7.4358 -0.0020 7.8927 -7.3857 -0.5070 -0.0047 7.4358 -0.0020 122.3688 -0.0341 -19.2488 60.1571 0.0074 -24.8013 21.7113 -0.0029 -0.8207 0.0070 -2382.6738 -1103.8204 -204.7203 0.1396 145.3833 0.0247 -0.0410 68.1626 -0.0308 -480.2799 -413.2037 -221.8107 -0.0153 38.7118 0.0309 0 -1007.4090319 9.632E-9 1.644E-4 5.8680205,-5.4910771,-0.3769434,-0.003507,5.5283682,-0.0014775 C01 [X(C6H8Cl1N3O2)] 2.1803543 -0.0003203 -0.3759064 @ 0.000020892 0.000000315 -0.000017610 0.000304021 0.000105395 0.000143352 0.000303504 -0.000105822 0.000139728 0.000260688 -0.000105833 0.000138347 0.000261233 0.000105486 0.000143567 -0.000153338 -0.000000307 0.000166582 -0.000147462 0.000000135 -0.000022444 -0.000164090 -0.000138850 -0.000338760 -0.000164443 0.000139764 -0.000325867 -0.000045007 0.000000470 0.000259451 -0.000527957 -0.000046768 -0.000077758 -0.000527459 0.000046732 -0.000077554 -0.000005704 -0.000062968 -0.000116624 -0.000005837 0.000062476 -0.000116807 0.000071636 0.000001555 0.000054108 0.000147056 0.000135005 0.000023743 0.000076599 -0.000005852 -0.000026266 0.000071394 -0.000001943 0.000053320 0.000077080 0.000006098 -0.000026320 0.000147194 -0.000135088 0.000023810 181.53609999999992 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20ClOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035567 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53609999999992 0 1 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20ClOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24557.inp" -scrdir="/scratch/" chk=000035567-Freq.chk nprocshared=8 mem=31GB #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 000035567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000531 0.000171 0.008916 0.002924 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.429105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.4666365136 144 332 144 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20ClOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.584842 0.000000 5.584575 4.710679 0.000000 3.494885 4.096675 2.303709 0.000000 3.495093 2.303709 4.096676 2.436097 0.000000 5.151761 2.357573 2.357572 2.431569 2.431570 0.000000 2.776814 3.527163 3.527163 1.367726 1.367726 2.726525 0.000000 4.614724 1.366289 3.561383 2.731001 1.365497 1.366355 2.293773 0.000000 4.614580 3.561386 1.366289 1.365490 2.731001 1.366360 2.293770 2.296211 0.000000 1.894425 4.752045 4.752051 2.448431 2.448426 4.228193 1.501833 3.671615 3.671614 0.000000 6.876742 1.482393 4.926655 4.983120 3.662764 2.719881 4.729028 2.435331 4.085464 6.079157 0.000000 6.876512 4.926649 1.482391 3.662760 4.983115 2.719873 4.729024 4.085452 2.435330 6.079156 4.686036 0.000000 2.428940 5.607224 4.775631 2.582828 3.337095 4.745277 2.159418 4.428668 3.924823 1.096615 6.856457 6.198535 0.000000 2.428948 4.775523 5.607285 3.337147 2.582733 4.745257 2.159408 3.924762 4.428690 1.096616 6.198446 6.856498 1.833105 0.000000 6.891409 2.133384 4.682527 5.011396 4.016070 2.700718 4.930852 2.746225 4.001393 6.323478 1.102504 4.301075 7.087838 6.593588 0.000000 7.544126 2.046387 6.023600 5.959786 4.349803 3.787341 5.549792 3.292305 5.146306 6.798091 1.098328 5.756253 7.644054 6.778015 1.816455 0.000000 7.355320 2.134178 4.659437 5.001040 4.017278 2.692420 4.930366 2.745645 3.987607 6.332713 1.102580 4.275701 6.980513 6.484747 1.800424 1.816870 0.000000 6.891200 4.682485 2.133386 4.016051 5.011352 2.700682 4.930819 4.001336 2.746221 6.323448 4.301053 1.102505 6.593680 7.087789 3.688328 5.331952 4.083364 0.000000 7.355174 4.659463 2.134173 4.017286 5.001070 2.692440 4.930386 3.987635 2.745648 6.332735 4.275722 1.102580 6.484793 6.980606 4.083401 5.302355 3.641889 1.800426 0.000000 7.543817 6.023594 2.046384 4.349800 5.959782 3.787334 5.549789 5.146295 3.292303 6.798093 5.756253 1.098328 6.778129 7.644118 5.331967 6.813461 5.302339 1.816457 1.816868 0.000000 C6H8ClN3O2 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 0 181.53609999999992 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20ClOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.0752007 0.5098382 0.3707061 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= 4278 NPrTT= 21596 LenC2= 3910 LenP2D= 13267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.10D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1007.22582764302 -1007.23774935474 -0.011921711722 -1007.39923506799 -0.161485713256 -1007.39206568526 0.007169382729 -1007.40795917289 -0.015893487626 -1007.40910478563 -0.001145612742 -1007.40913796727 -0.000033181634 -1007.40914363049 -0.000005663223 -1007.40903423837 0.000109392116 -1007.40903445541 -0.000000217041 -1007.40903437151 0.000000083901 -1007.40903453237 -0.000000160860 -1007.40903453824 -0.000000005871 -1007.40903453843 -0.000000000188 -1007.40903453844 -0.000000000004 -1007.40903453844 -0.000000000005 -1007.40903454 16 1.003827234264e+03 -3.925456165169e+03 1.137753259852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 4160749568 MDV= 4106164499 LenX= 4106164499 LenY= 4106143322 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032384. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.39D-15 1.59D-09 XBig12= 2.33D+02 8.07D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.39D-15 1.59D-09 XBig12= 1.44D+02 2.18D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 5.92D-01 1.08D-01. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 4.79D-04 2.86D-03. 47 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 1.98D-07 6.15D-05. 10 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 1.74D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 1.85D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.393 0.001 111.497 -2.146 0.001 67.071 220.064 0.006 230.371 -3.674 0.002 113.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455.100S Fri May 5 13:15:10 2017 -100.68944 -18.82789 -18.82789 -14.03573 -14.02553 -14.02552 -10.05208 -10.05207 -10.00822 -9.96656 -9.96656 -9.96253 -9.16782 -6.99426 -6.97982 -6.97935 -1.03044 -1.01607 -0.94637 -0.85533 -0.84174 -0.76987 -0.69574 -0.68291 -0.65638 -0.60354 -0.57243 -0.54112 -0.50758 -0.47720 -0.46104 -0.43365 -0.42560 -0.40899 -0.40672 -0.39421 -0.39171 -0.37568 -0.35160 -0.33620 -0.32866 -0.31188 -0.31041 -0.26970 -0.25667 -0.25346 -0.24630 -0.23958 -0.23383 -0.10494 -0.07647 -0.01447 0.02586 0.02593 0.05291 0.07140 0.09298 0.11368 0.13344 0.13493 0.14181 0.15278 0.16383 0.16549 0.16697 0.17783 0.19556 0.19955 0.20392 0.22212 0.22418 0.23526 0.24885 0.26684 0.27320 0.27778 0.27845 0.29821 0.30597 0.32736 0.34013 0.35033 0.35459 0.37850 0.39789 0.40305 0.40917 0.41466 0.47099 0.51606 0.52692 0.54734 0.56692 0.59160 0.62513 0.64304 0.67097 0.69676 0.69817 0.70019 0.72056 0.72798 0.73479 0.76770 0.76981 0.78760 0.81547 0.82567 0.84167 0.88262 0.88990 0.94222 1.01461 1.03484 1.04394 1.05047 1.06376 1.09230 1.09664 1.11962 1.13963 1.23696 1.25216 1.33396 1.38852 1.40233 1.70444 1.70737 5.90412 5.90484 5.92188 8.65990 22.36860 22.40514 22.41465 22.49111 22.50208 22.58506 31.45734 31.49740 31.51718 41.49748 41.50022 217.53136 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 Cl O O N N N C C C C C C H H H H H H H H -0.043311 -0.202043 -0.202043 -0.003972 -0.003993 -0.128160 0.103170 0.074654 0.074659 -0.685354 -0.499755 -0.499755 0.285987 0.285992 0.240313 0.243355 0.238295 0.240312 0.238295 0.243354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N N C C C C C C -0.043311 -0.202043 -0.202043 -0.003972 -0.003993 -0.128160 0.103170 0.074654 0.074659 -0.113376 0.222207 0.222207 0.00000 -2.20020427e+00 1.92787493e-05 -2.34070959e-01 1.35392728e+02 1.16682545e-03 1.11496615e+02 -2.14580135e+00 1.11134162e-03 6.70714858e+01 -13.3322 -0.0022 0.0013 0.0017 1.5744 5.3523 38.8792 69.1852 92.5654 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 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