Gaussian 09 GINC-KIMIK2027 CBGUSER 000164942 EM64L-G09RevD.01 11-Sep-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 225.00779999999986 0 1 AuxInfo=1/0/N:11,7,10,13,9,6,14,12,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s3;s5;;s4s5s7;s6;s6;s7;s1s9;s10;s2s12s13;s7;s7;s9;s10;s11;s11;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30197.inp" -scrdir="/scratch/" chk=000164942.chk nprocshared=4 mem=7GB #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 000164942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 6 7 7 7 7 9 9 10 10 11 11 11 12 13 13 12 14 5 23 8 6 8 9 10 8 11 15 16 12 17 13 18 19 20 21 14 14 22 1.7286 1.7291 1.4107 0.9726 1.2311 1.423 1.3886 1.3812 1.3813 1.5283 1.5199 1.0957 1.0958 1.3949 1.0871 1.3948 1.0836 1.095 1.0944 1.095 1.3949 1.395 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 6 5 5 9 8 8 8 11 11 15 4 4 5 6 6 12 6 6 13 7 7 7 19 19 20 1 1 9 10 10 14 2 2 12 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 23 6 8 8 9 10 10 11 15 16 15 16 16 5 7 7 12 17 17 13 18 18 19 20 21 20 21 21 9 14 14 14 22 22 12 13 13 100.2437 122.2249 115.5502 122.2249 119.0127 118.9892 121.9981 112.8125 108.6788 108.7721 109.0555 108.8273 108.6138 125.5109 119.913 114.5759 119.0063 120.8551 120.1378 119.0007 124.0194 116.8346 111.0561 110.3481 111.0556 108.1907 107.9012 108.177 117.8592 122.1478 119.9931 119.9937 119.0701 120.9297 122.1691 117.8227 120.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 11 11 15 15 16 16 8 8 8 15 15 15 16 16 16 6 6 17 17 6 6 18 18 1 1 9 9 10 10 22 22 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 8 9 10 9 10 4 7 4 7 12 17 12 17 13 18 13 18 4 5 4 5 4 5 19 20 21 19 20 21 19 20 21 1 14 1 14 14 22 14 22 2 13 2 13 2 12 2 12 -82.1037 97.9003 -30.0035 150.0009 149.9921 -30.0034 -179.8639 -0.001 0.1402 -179.997 179.9988 -0.3315 -0.0058 179.6639 179.9999 -4.5282 0.0045 175.4764 0.8109 -179.0604 -120.2589 59.8699 121.6569 -58.2143 59.9159 179.8868 -60.1598 -179.2289 -59.2581 60.6953 -60.8986 59.0722 179.0256 179.9701 0.0033 0.298 -179.6688 -0.0006 179.0787 -175.7952 3.2841 0.0218 -179.9649 179.9871 0.0004 -179.989 -0.0018 0.949 -179.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5343 LenP2D= 17559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00443 0.00493 0.00954 0.01203 0.01748 0.02049 0.02130 0.02156 0.02160 0.02161 0.02198 0.02222 0.02280 0.02338 0.03505 0.04179 0.05328 0.05626 0.05693 0.09361 0.12815 0.15212 0.15796 0.16003 0.16011 0.16037 0.16191 0.17927 0.21046 0.21938 0.23111 0.24203 0.24561 0.24949 0.25002 0.25220 0.26519 0.27344 0.29292 0.30452 0.31884 0.32607 0.34148 0.34198 0.34245 0.34270 0.34425 0.35165 0.35192 0.35598 0.41571 0.42233 0.43278 0.43479 0.46082 0.46621 0.47370 0.48498 0.50205 0.53391 0.56086 0.88756 RFO step: Lambda=-4.65096872D-08. 1 2 0.00102899 0.00000083 0.00000119 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.42487 3.41958 2.74836 1.88900 2.38716 2.70866 2.67644 2.68152 2.69063 2.88841 2.90812 2.09001 2.09441 2.65823 2.06177 2.66025 2.05878 2.08447 2.08684 2.08429 2.66310 2.66486 2.06704 1.83836 2.00404 2.01368 2.24402 2.06827 2.12523 2.08951 1.94773 1.89799 1.90525 1.94304 1.92879 1.83741 2.10274 2.16043 2.01993 2.09132 2.10140 2.08999 2.08281 2.09551 2.10472 1.94179 1.92031 1.93721 1.89662 1.87170 1.89471 2.05821 2.11596 2.10899 2.11434 2.08872 2.08013 2.12472 2.07912 2.07934 -1.53066 1.81261 -0.05993 3.06149 2.84806 -0.31371 3.04621 -0.10913 0.13930 -3.01604 3.11046 -0.06465 -0.01139 3.09670 -3.11437 0.04550 0.00680 -3.11650 -0.02685 3.12900 -2.17695 0.97890 2.11026 -1.01708 1.04719 -3.13311 -1.03558 -3.11174 -1.00886 1.08867 -1.07635 1.02653 3.12406 3.14076 0.00581 0.03245 -3.10249 0.00344 -3.14126 3.12664 -0.01805 0.01076 -3.13038 -3.13771 0.00434 3.13302 -0.00901 -0.00549 3.13567 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 0.00004 -0.00007 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00022 0.00005 0.00003 0.00007 0.00001 -0.00005 0.00006 -0.00001 -0.00010 -0.00001 -0.00001 0.00002 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 0.00002 0.00005 -0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00002 0.00005 -0.00011 0.00005 0.00002 -0.00004 -0.00004 0.00004 0.00000 -0.00005 -0.00005 0.00010 0.00004 -0.00010 0.00005 -0.00006 0.00005 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00007 0.00008 -0.00001 -0.00004 -0.00002 0.00005 0.00027 0.00033 -0.00039 -0.00047 -0.00045 -0.00053 -0.00035 -0.00033 -0.00030 -0.00028 -0.00009 -0.00002 -0.00001 0.00006 0.00012 0.00029 0.00004 0.00021 -0.00021 -0.00023 -0.00033 -0.00035 -0.00025 -0.00027 -0.00023 -0.00019 -0.00017 -0.00011 -0.00008 -0.00006 -0.00012 -0.00008 -0.00006 -0.00001 -0.00002 -0.00007 -0.00009 -0.00004 -0.00006 -0.00022 -0.00023 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00004 0.00003 0.00000 0.00002 -0.00007 -0.00004 -0.00001 0.00005 -0.00008 0.00004 -0.00003 0.00007 0.00000 -0.00004 0.00005 0.00004 -0.00002 0.00006 -0.00002 -0.00001 0.00002 0.00001 -0.00006 0.00001 -0.00002 -0.00012 0.00010 -0.00014 0.00018 -0.00001 0.00002 0.00000 0.00007 0.00020 -0.00017 -0.00003 -0.00011 0.00004 0.00004 -0.00011 0.00007 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00005 0.00007 -0.00005 0.00004 0.00002 -0.00004 -0.00005 -0.00003 0.00002 0.00001 -0.00001 -0.00005 0.00006 0.00003 -0.00004 0.00002 0.00069 0.00005 -0.00033 -0.00028 0.00037 0.00042 0.00045 0.00035 -0.00028 -0.00038 -0.00009 -0.00021 -0.00014 -0.00026 0.00003 0.00014 0.00008 0.00019 -0.00097 -0.00086 -0.00111 -0.00101 -0.00118 -0.00107 -0.00090 -0.00086 -0.00092 -0.00062 -0.00058 -0.00064 -0.00065 -0.00061 -0.00068 -0.00007 0.00007 0.00005 0.00019 0.00005 0.00004 -0.00005 -0.00006 0.00014 0.00021 0.00000 0.00006 -0.00006 -0.00012 -0.00005 -0.00011 0.00019 0.00024 -0.00002 -0.00001 0.00006 0.00006 -0.00013 0.00010 -0.00004 -0.00003 -0.00001 -0.00005 0.00007 -0.00004 -0.00003 0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00008 -0.00004 -0.00002 -0.00010 0.00015 -0.00017 0.00014 0.00003 -0.00002 -0.00001 0.00009 0.00025 -0.00028 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00007 -0.00006 -0.00008 0.00014 0.00005 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00004 -0.00003 0.00000 0.00004 -0.00009 0.00003 0.00005 -0.00001 -0.00006 0.00007 0.00096 0.00038 -0.00072 -0.00075 -0.00008 -0.00011 0.00010 0.00001 -0.00058 -0.00066 -0.00018 -0.00023 -0.00015 -0.00020 0.00015 0.00043 0.00013 0.00040 -0.00118 -0.00109 -0.00144 -0.00135 -0.00143 -0.00134 -0.00113 -0.00106 -0.00110 -0.00073 -0.00066 -0.00070 -0.00077 -0.00070 -0.00074 -0.00008 0.00005 -0.00003 0.00010 0.00001 -0.00002 -0.00027 -0.00030 0.00013 0.00021 0.00001 0.00009 -0.00004 -0.00012 -0.00001 -0.00009 3.42506 3.41981 2.74834 1.88899 2.38722 2.70872 2.67632 2.68161 2.69059 2.88838 2.90811 2.08996 2.09448 2.65820 2.06174 2.66030 2.05877 2.08446 2.08683 2.08431 2.66302 2.66482 2.06702 1.83826 2.00419 2.01351 2.24417 2.06830 2.12521 2.08950 1.94782 1.89824 1.90496 1.94306 1.92870 1.83742 2.10273 2.16037 2.01999 2.09126 2.10132 2.09012 2.08285 2.09546 2.10472 1.94180 1.92031 1.93721 1.89667 1.87167 1.89468 2.05818 2.11596 2.10903 2.11425 2.08875 2.08018 2.12471 2.07907 2.07941 -1.52969 1.81299 -0.06065 3.06074 2.84797 -0.31382 3.04630 -0.10912 0.13873 -3.01670 3.11028 -0.06488 -0.01154 3.09650 -3.11422 0.04593 0.00693 -3.11610 -0.02803 3.12790 -2.17839 0.97755 2.10883 -1.01842 1.04607 -3.13416 -1.03668 -3.11247 -1.00951 1.08797 -1.07712 1.02584 3.12332 3.14068 0.00586 0.03243 -3.10239 0.00344 -3.14128 3.12638 -0.01834 0.01089 -3.13017 -3.13770 0.00442 3.13298 -0.00913 -0.00550 3.13558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.003908 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.203355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 6 6 7 7 7 7 9 9 10 10 11 11 11 12 13 13 12 14 5 23 8 6 8 9 10 8 11 15 16 12 17 13 18 19 20 21 14 14 22 1.8124 1.8096 1.4544 0.9996 1.2632 1.4334 1.4163 1.419 1.4238 1.5285 1.5389 1.106 1.1083 1.4067 1.091 1.4077 1.0895 1.1031 1.1043 1.103 1.4093 1.4102 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 3 3 6 5 5 9 8 8 8 11 11 15 4 4 5 6 6 12 6 6 13 7 7 7 19 19 20 1 1 9 10 10 14 2 2 12 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 23 6 8 8 9 10 10 11 15 16 15 16 16 5 7 7 12 17 17 13 18 18 19 20 21 20 21 21 9 14 14 14 22 22 12 13 13 105.3301 114.8228 115.3755 128.573 118.5032 121.7667 119.7201 111.5966 108.7468 109.1625 111.3282 110.5117 105.276 120.478 123.7836 115.7333 119.8235 120.4014 119.7474 119.3361 120.0641 120.5914 111.2562 110.0255 110.9937 108.6681 107.2403 108.5589 117.9269 121.2357 120.8363 121.1427 119.6747 119.1824 121.7377 119.125 119.1373 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 23 23 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 11 11 15 15 16 16 8 8 8 15 15 15 16 16 16 6 6 17 17 6 6 18 18 1 1 9 9 10 10 22 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 8 9 10 9 10 4 7 4 7 12 17 12 17 13 18 13 18 4 5 4 5 4 5 19 20 21 19 20 21 19 20 21 1 14 1 14 14 22 14 22 2 13 2 13 2 12 2 -87.7003 103.8547 -3.4335 175.4105 163.1816 -17.9743 174.5348 -6.2529 7.9814 -172.8063 178.216 -3.704 -0.6524 177.4276 -178.4404 2.6072 0.3899 -178.5625 -1.5384 179.2784 -124.7298 56.0869 120.9089 -58.2744 59.9996 -179.5139 -59.3344 -178.2897 -57.8032 62.3762 -61.6704 58.816 178.9955 179.952 0.3331 1.8594 -177.7595 0.1968 -179.9807 179.1435 -1.034 0.6164 -179.3577 -179.7774 0.2484 179.5089 -0.5163 -0.3144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:11,7,10,13,9,6,14,12,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s3;s5;;s4s5s7;s6;s6;s7;s1s9;s10;s2s12s13;s7;s7;s9;s10;s11;s11;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235287 0.000000 5.360705 6.781551 0.000000 6.685136 6.585547 3.539845 0.000000 5.092937 5.913195 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22403 0.97455 1.00964 1.09151 0.91823 1.79388 1.79324 1.80150 0.22744 0.22765 0.22755 0.81732 0.80792 0.90627 0.73726 0.73127 0.93792 0.74382 1.22404 0.97450 1.00974 1.09067 0.91851 1.78526 1.80102 1.80238 0.22817 0.22702 0.22751 0.70734 0.90677 0.91721 0.56670 0.88131 0.95649 1.13249 0.85919 0.96671 0.93672 1.36482 0.97669 1.05636 0.48707 0.31196 0.25382 1.13246 0.85922 0.97247 0.84798 1.32260 1.05199 1.02820 0.42434 0.22054 0.36023 1.15921 0.83094 0.82861 0.71826 0.98918 0.85781 1.20512 0.13141 0.08802 0.42845 1.17430 0.81403 0.76772 0.25121 0.82378 0.95332 0.84189 -0.12989 -0.20756 0.17639 1.17421 0.81418 0.72651 0.61611 0.85318 0.91986 0.92519 0.09726 0.15907 0.19635 1.17450 0.81406 0.79278 0.23631 0.90178 0.85833 0.74548 0.06973 0.06050 0.15311 1.17427 0.81401 0.74718 0.53095 0.90357 0.95854 0.79935 0.05296 0.22908 0.21258 1.17430 0.81404 0.75474 0.51799 0.94614 0.92763 0.77964 0.08827 0.11091 0.22638 1.17420 0.81435 0.72573 0.67849 0.88528 0.90671 0.93469 0.16211 0.15623 0.23545 1.17432 0.81392 0.74434 0.62894 0.88451 0.87281 0.85233 -0.00289 -0.12023 0.23016 1.17435 0.81403 0.75337 0.51935 0.91353 0.94023 0.77834 -0.04616 0.14033 0.21403 1.17432 0.81393 0.74464 0.63822 0.82044 0.92629 0.86504 -0.00718 -0.05919 0.23400 0.51147 0.23257 0.51507 0.27844 0.50969 0.18965 0.51058 0.19525 0.51291 0.26156 0.51488 0.26953 0.51203 0.25352 0.51393 0.22228 0.49507 0.13970 -2.2661 1.4790 2.9205 3.9815 -100.1753 -95.5994 -92.0712 -6.5191 -4.0892 -0.1671 -4.2266 0.3492 3.8774 -6.5191 -4.0892 -0.1671 -183.7333 -17.4441 15.5983 -29.7631 6.7011 11.1813 -55.1671 5.0479 13.9979 -1.5986 -5138.1508 -935.1758 -167.2980 -66.8190 26.3877 -41.4793 10.1619 23.5315 36.9459 -1035.9853 -874.4263 -176.9996 1.6045 -2.2161 -21.8458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:11,7,10,13,9,6,14,12,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s3;s5;;s4s5s7;s6;s6;s7;s1s9;s10;s2s12s13;s7;s7;s9;s10;s11;s11;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301013 0.000000 5.186145 6.795307 0.000000 7.022622 6.947048 3.597797 0.000000 5.209975 6.076797 1.454370 2.327363 0.000000 4.097686 4.644084 2.433113 2.954927 1.433362 0.000000 7.607474 8.492171 2.707930 2.465625 2.494401 3.880207 0.000000 6.554692 7.067888 2.426236 1.263232 1.416313 2.567497 1.528480 0.000000 2.766119 4.128519 2.723146 4.339941 2.451387 1.418997 4.892631 3.792922 0.000000 4.636470 4.107766 3.767900 2.863965 2.496128 1.423821 4.595975 3.089027 2.458474 0.000000 8.995247 9.563476 4.240059 2.823350 3.830058 5.098517 1.538911 2.536936 6.251621 5.517535 0.000000 1.812364 2.818402 4.127245 5.315089 3.742118 2.444935 6.217377 4.995690 1.406677 2.824539 7.506794 0.000000 4.117189 2.783368 4.871058 4.209076 3.769258 2.443979 5.988179 4.488900 2.817025 1.407746 6.913220 2.431018 0.000000 2.814165 1.809561 5.029521 5.276105 4.267469 2.834837 6.692120 5.289631 2.448875 2.454325 7.804458 1.409250 1.410182 0.000000 7.450626 8.657038 2.525260 3.184551 2.734586 4.084007 1.105987 2.155470 4.866247 4.996720 2.197620 6.225736 6.325384 6.862275 0.000000 7.712896 8.775707 2.658769 3.171768 2.757752 4.164759 1.108312 2.162575 5.060400 4.985476 2.189035 6.411910 6.353405 6.975405 1.759963 0.000000 2.872573 4.984392 2.329482 4.856106 2.675107 2.184230 4.865287 4.059627 1.091044 3.450470 6.329405 2.166132 3.907522 3.432663 4.652295 4.931571 0.000000 5.725721 4.957842 4.168244 2.172078 2.738572 2.183664 4.314735 2.802312 3.446202 1.089460 4.969293 3.913887 2.174785 3.441501 4.886480 4.783001 4.353306 0.000000 9.334481 9.625295 4.755163 2.777652 4.142359 5.308698 2.194494 2.805807 6.568502 5.520659 1.103057 7.753343 6.897821 7.908042 3.117063 2.556804 6.770741 4.828785 0.000000 9.768924 10.552704 4.790066 3.917134 4.659109 6.006553 2.179827 3.491975 7.061549 6.545269 1.104307 8.372954 7.946411 8.773151 2.525484 2.520647 7.006448 6.047128 1.793329 0.000000 9.120414 9.515915 4.685013 2.783356 4.127275 5.245068 2.191113 2.796532 6.420962 5.528274 1.102960 7.600427 6.869565 7.807336 2.568342 3.109507 6.572145 4.927093 1.776069 1.792023 0.000000 4.979291 2.892770 5.863267 4.650137 4.659378 3.436417 6.696562 5.169875 3.910829 2.168614 7.453350 3.419571 1.093832 2.165480 7.120249 7.103578 5.001232 2.503803 7.327380 8.525975 7.340061 0.000000 5.301357 6.970139 0.999614 4.066123 1.970567 2.811652 3.126670 2.926807 3.001648 4.089933 4.636340 4.330654 5.136560 5.247998 3.145624 2.718761 2.585520 4.500344 5.001526 5.126695 5.252390 6.119937 0.000000 1.2425752 0.2361368 0.1999156 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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5307 LenP2D= 17317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.99D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1472.39244660859 -1471.62773301535 0.764713593231 -1472.46899523852 -0.841262223161 -1472.71157020802 -0.242574969504 -1472.72538449718 -0.013814289158 -1472.73461336008 -0.009228862907 -1472.73541295311 -0.000799593022 -1472.73552940128 -0.000116448177 -1472.73553910268 -0.000009701401 -1472.73554148091 -0.000002378230 -1472.73554278973 -0.000001308817 -1472.73559372462 -0.000050934891 -1472.73559377644 -0.000000051819 -1472.73559371368 0.000000062760 -1472.73559397472 -0.000000261036 -1472.73559400173 -0.000000027016 -1472.73559400243 -0.000000000694 -1472.73559400251 -0.000000000077 -1472.73559400253 -0.000000000023 -1472.73559400 19 1.468620541173e+03 -5.599552701211e+03 1.596903467045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.91571930e-01 5.81896283e-01 1.14902245e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028912932 0.024997403 -0.007748507 0.038282853 -0.010883923 -0.001741362 0.009744044 0.016830849 -0.010969714 0.014840831 -0.042984566 -0.014936796 0.001599045 -0.032537419 -0.011859793 -0.025710937 0.020191771 0.001925346 0.000006424 0.002332857 -0.000631376 -0.037485834 0.031116981 0.005868849 0.009609591 0.014733948 -0.003273864 0.009403953 -0.030273757 0.012611989 -0.000991702 -0.005728286 -0.001415835 -0.016928132 -0.008291196 0.004217100 -0.005398921 -0.003243881 0.000403731 -0.013967716 -0.001000603 0.000117221 0.000807768 0.008722647 0.000904756 -0.001027293 0.007605742 0.005416373 -0.001494553 0.003488709 -0.000724782 -0.006328202 0.001150967 -0.002739027 -0.000309003 -0.005556901 0.001913113 -0.005657334 0.003826580 0.000769647 0.000395700 -0.003123297 -0.004377035 0.003589535 -0.003327108 0.000365538 -0.001893048 0.011952484 0.025904428 0.042984566 0.014191612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1472.75889178880 -1472.75890934797 -0.000017559173 -1472.75890859057 0.000000757395 -1472.75890954270 -0.000000952123 -1472.75890956386 -0.000000021162 -1472.75890957325 -0.000000009391 -1472.75890957402 -0.000000000771 -1472.75890957403 -0.000000000007 -1472.75890957404 -0.000000000014 -1472.75890957 9 1.467572830431e+03 -5.552939210819e+03 1.574280759351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715861 -100.713875 -18.847097 -18.763151 -14.111364 -10.028029 -9.987780 -9.983277 -9.982289 -9.936951 -9.935725 -9.927035 -9.923210 -9.892705 -9.194795 -9.192786 -7.020927 -7.018916 -7.006746 -7.006148 -7.004722 -7.004155 -1.037550 -0.969075 -0.848101 -0.827199 -0.785349 -0.768175 -0.722632 -0.697258 -0.678451 -0.616057 -0.584944 -0.565647 -0.543736 -0.512888 -0.460946 -0.457903 -0.446203 -0.442177 -0.417798 -0.411684 -0.401705 -0.384342 -0.377960 -0.364494 -0.353435 -0.344919 -0.342646 -0.328514 -0.319219 -0.306691 -0.305129 -0.300265 -0.287725 -0.269391 -0.264352 -0.239781 -0.228011 -0.212041 -0.074452 -0.063054 -0.049418 -0.035819 -0.029213 0.009699 0.028110 0.078614 0.083850 0.098227 0.114365 0.130108 0.138836 0.157627 0.159854 0.163147 0.173478 0.182343 0.185938 0.189976 0.195356 0.225464 0.245501 0.249693 0.264745 0.268743 0.281513 0.282015 0.291137 0.311560 0.316967 0.323358 0.333175 0.335130 0.351662 0.360628 0.362143 0.372171 0.379055 0.386864 0.394669 0.399576 0.404540 0.442161 0.449538 0.459564 0.481689 0.489611 0.497914 0.512160 0.535747 0.573044 0.590399 0.602995 0.604065 0.638025 0.642320 0.662347 0.673499 0.690153 0.696255 0.710804 0.728602 0.767223 0.775457 0.804657 0.812567 0.831421 0.851940 0.874327 0.896297 0.901583 0.934059 0.949549 0.964658 0.977628 1.000902 1.032727 1.048462 1.073642 1.087368 1.095891 1.101584 1.161629 1.178069 1.261054 1.294583 1.351211 1.412730 1.436046 1.603078 1.685283 5.847095 5.849694 5.883569 5.889605 5.911709 5.949290 8.738077 8.898000 22.240049 22.403758 22.511663 22.551201 22.569658 22.613109 22.641303 22.671439 22.753117 31.455805 41.416363 41.530156 217.633528 217.811083 137.016864 137.016876 29.118236 29.117075 22.046557 15.957719 15.955906 15.956583 15.955871 15.953593 15.954672 15.954406 15.956591 15.957408 21.398225 21.398257 20.478720 20.478757 20.497769 20.498100 20.497818 20.498121 2.410559 2.615690 1.984693 2.309792 2.760147 2.163854 1.602772 1.849203 2.061624 1.744266 1.596766 1.615522 1.907971 1.596544 1.469974 1.673113 1.562511 1.494207 1.521992 1.388634 1.616632 1.897360 1.480371 1.836819 1.718577 1.378092 1.570554 1.341234 1.341812 1.597853 1.854867 2.357968 2.287364 2.538180 2.002317 1.688298 2.405833 1.878325 1.845300 1.525971 2.666326 2.800993 2.041244 2.986605 1.924086 1.887896 1.149411 1.858798 1.222905 1.841335 1.371171 0.981031 1.152524 1.445538 1.709451 1.154257 1.259753 1.320910 1.268124 1.451626 1.307052 1.721339 1.380107 1.931154 1.616153 1.523940 1.490794 1.470252 1.330388 1.541033 1.847569 1.640230 2.082576 1.808025 1.615416 1.555853 1.781091 2.665823 2.108566 2.028070 1.832047 1.526108 2.347329 2.392691 1.648890 3.063916 2.571967 2.758218 2.525831 2.420915 3.149280 2.288010 2.791885 2.310045 2.934111 3.116740 2.394045 2.569296 2.787278 3.193531 2.772624 2.755267 2.617463 2.563776 2.698018 2.796951 2.831244 2.924710 2.859224 2.930604 3.034973 2.846671 2.941306 2.869794 3.002321 2.980199 3.069902 2.496693 2.659210 3.276819 2.665186 3.102541 3.550855 2.909570 2.736787 3.169718 4.012053 3.188363 4.688835 5.124472 16.525745 16.519607 16.515410 16.576144 16.579024 16.511596 34.832248 34.909854 57.408383 57.406456 57.408642 57.407270 57.403877 57.393509 57.377883 57.397646 57.383453 80.068826 105.850544 105.844690 561.850476 562.044371 1.467572830431D+03 PT1443.300S 2017-09-11T19:47:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O N C C C C C C C C C H H H H H H H H H 0.029010 0.031539 -0.345838 -0.220015 -0.237018 0.534811 -0.481914 0.193421 -0.422481 -0.340037 -0.673236 -0.078214 -0.201381 -0.150505 0.255963 0.206488 0.300654 0.294167 0.225529 0.215593 0.234446 0.263791 0.365224 0.00000 -10.02803 -9.98778 -9.98328 -9.98229 -9.93695 -9.93573 -9.92703 -9.92321 -9.89270 -9.19480 -9.19279 -7.02093 -7.01892 -7.00675 -7.00615 -7.00472 -7.00416 -1.03755 -0.96908 -0.84810 -0.82720 -0.78535 -0.76817 -0.72263 -0.69726 -0.67845 -0.61606 -0.58494 -0.56565 -0.54374 -0.51289 -0.46095 -0.45790 -0.44620 -0.44218 -0.41780 -0.41168 -0.40171 -0.38434 -0.37796 -0.36449 -0.35343 -0.34492 -0.34265 -0.32851 -0.31922 -0.30669 -0.30513 -0.30026 -0.28772 -0.26939 -0.26435 -0.23978 -0.22801 -0.21204 -0.07445 -0.06305 -0.04942 -0.03582 -0.02921 0.00970 0.02811 0.07861 0.08385 0.09823 0.11436 0.13011 0.13884 0.15763 0.15985 0.16315 0.17348 0.18234 0.18594 0.18998 0.19536 0.22546 0.24550 0.24969 0.26475 0.26874 0.28151 0.28201 0.29114 0.31156 0.31697 0.32336 0.33317 0.33513 0.35166 0.36063 0.36214 0.37217 0.37906 0.38686 0.39467 0.39958 0.40454 0.44216 0.44954 0.45956 0.48169 0.48961 0.49791 0.51216 0.53575 0.57304 0.59040 0.60300 0.60406 0.63802 0.64232 0.66235 0.67350 0.69015 0.69625 0.71080 0.72860 0.76722 0.77546 0.80466 0.81257 0.83142 0.85194 0.87433 0.89630 0.90158 0.93406 0.94955 0.96466 0.97763 1.00090 1.03273 1.04846 1.07364 1.08737 1.09589 1.10158 1.16163 1.17807 1.26105 1.29458 1.35121 1.41273 1.43605 1.60308 1.68528 5.84709 5.84969 5.88357 5.88961 5.91171 5.94929 8.73808 8.89800 22.24005 22.40376 22.51166 22.55120 22.56966 22.61311 22.64130 22.67144 22.75312 31.45581 41.41636 41.53016 217.63353 217.81108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71586 -100.71388 -18.84710 -18.76315 -14.11136 -10.02803 -9.98778 -9.98328 -9.98229 -9.93695 -9.93573 -9.92703 -9.92321 -9.89270 -9.19480 -9.19279 -7.02093 -7.01892 -7.00675 -7.00615 -7.00472 -7.00416 -1.03755 -0.96908 -0.84810 -0.82720 -0.78535 -0.76817 -0.72263 -0.69726 -0.67845 -0.61606 -0.58494 -0.56565 -0.54374 -0.51289 -0.46095 -0.45790 -0.44620 -0.44218 -0.41780 -0.41168 -0.40171 -0.38434 -0.37796 -0.36449 -0.35343 -0.34492 -0.34265 -0.32851 -0.31922 -0.30669 -0.30513 -0.30026 -0.28772 -0.26939 -0.26435 -0.23978 -0.22801 -0.21204 -0.07445 -0.06305 -0.04942 -0.03582 -0.02921 0.00970 0.02811 0.07861 0.08385 0.09823 0.11436 0.13011 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-0.52080 -1.37477 0.31571 0.21185 -0.21215 1.26559 0.12550 0.44187 0.05423 -0.05168 -0.12257 0.16201 -0.38554 0.01694 -0.08753 0.38676 -0.09335 0.05274 0.07503 0.18233 -0.10102 -0.07372 -0.08714 -0.15757 -0.25768 -0.14248 0.10010 -0.07350 -0.09339 -0.14581 -0.01036 -0.00494 0.00259 0.00600 0.00114 -0.00187 -0.04837 -0.02507 -0.01432 0.01294 0.01200 -0.01218 -0.00135 0.01203 0.01611 0.02537 -0.00405 0.00427 -0.03279 -0.00654 -0.00990 -0.00533 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97481 1.00995 1.09245 0.92276 1.79380 1.79116 1.80237 0.22782 0.22816 0.22776 0.81151 0.77683 0.91399 0.77453 0.72904 0.96932 0.74384 1.22401 0.97478 1.00999 1.09239 0.92109 1.78292 1.80188 1.80255 0.22878 0.22719 0.22774 0.67186 0.91477 0.91635 0.57834 0.91697 0.97145 1.13253 0.85919 0.96653 0.94041 1.38620 0.88640 1.10234 0.50609 0.25079 0.33857 1.13252 0.85917 0.97423 0.86761 1.31604 1.03498 1.02532 0.43882 0.21615 0.38370 1.15936 0.83083 0.83742 0.74521 0.98501 0.78980 1.22400 0.11626 0.08047 0.44030 1.17439 0.81409 0.76679 0.31429 0.80481 0.94657 0.82215 -0.11176 -0.18815 0.20755 1.17425 0.81421 0.72531 0.63790 0.84547 0.90890 0.92696 0.08611 0.15489 0.20492 1.17461 0.81406 0.79679 0.26519 0.87922 0.85618 0.72552 0.06012 0.03667 0.16478 1.17430 0.81405 0.74592 0.54484 0.88772 0.95212 0.79890 0.03236 0.22177 0.23904 1.17435 0.81409 0.75376 0.54899 0.93953 0.91639 0.76881 0.08831 0.11592 0.23120 1.17423 0.81438 0.72449 0.69010 0.87403 0.90220 0.93337 0.15908 0.15602 0.23603 1.17445 0.81394 0.74153 0.66993 0.86845 0.83823 0.84084 -0.01961 -0.14303 0.24246 1.17439 0.81406 0.75454 0.52959 0.90811 0.93988 0.76632 -0.05920 0.12056 0.23047 1.17443 0.81397 0.74040 0.67599 0.78212 0.91874 0.85316 -0.01005 -0.07066 0.24532 0.50556 0.23353 0.50809 0.27021 0.50642 0.19339 0.50376 0.18134 0.50899 0.26094 0.51054 0.27520 0.50866 0.25772 0.51001 0.23056 0.47874 0.15054 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 Cl Cl O O N C C C C C C C C C H H H H H H H H H -0.014120 -0.006895 -0.369067 -0.248541 -0.208674 0.449261 -0.478931 0.226861 -0.411030 -0.351348 -0.663942 -0.027195 -0.178731 -0.123429 0.260907 0.221693 0.300191 0.314900 0.230064 0.214261 0.233614 0.259433 0.370716 0.00000 -1.29673526e+00 7.76280044e-01 7.77761967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2960 1.9731 1.9769 4.3203 -100.6445 -93.8644 -94.3662 -9.3665 -2.9591 3.1417 -4.3528 2.4273 1.9255 -9.3665 -2.9591 3.1417 -213.4719 -10.3891 -8.9334 -36.1193 8.2239 0.0417 -57.3729 2.6131 8.3019 -5.5791 -5449.6631 -977.6629 -125.7346 -128.0126 -28.7283 -112.4965 20.2897 -27.7094 15.9429 -1101.1586 -928.2432 -183.8288 6.1372 -24.3716 -30.8450 0 -1472.7589096 5.397E-9 2.408E-5 -3.2362028,1.8046383,1.4315645,-6.9637803,-2.2000164,2.3357617 C01 [X(C9H9Cl2N1O2)] -1.2967353 0.77628 0.777762 @ 0.000012894 0.000017732 0.000006652 0.000026401 -0.000014500 -0.000003649 -0.000047327 0.000003282 0.000024340 -0.000018090 -0.000009860 -0.000004193 0.000000764 -0.000028428 -0.000002231 0.000008038 -0.000043845 0.000004604 0.000003948 -0.000009063 -0.000057081 0.000033599 0.000075521 0.000027586 0.000027279 0.000043722 0.000005084 -0.000025435 0.000025626 0.000005502 0.000000706 0.000012485 0.000013538 -0.000000699 -0.000070335 0.000015358 0.000041326 -0.000027499 -0.000012884 -0.000054494 0.000054857 -0.000004301 -0.000011224 -0.000002189 0.000017961 0.000003901 -0.000004981 0.000025964 -0.000004219 -0.000013843 0.000003364 0.000005969 0.000001281 -0.000020449 0.000002589 -0.000004224 -0.000016791 0.000001173 0.000005033 0.000001269 -0.000007564 0.000009170 -0.000011238 -0.000008405 0.000003285 -0.000013402 0.000008870 -0.000023230 -0.000005004 225.00779999999986 AuxInfo=1/0/N:11,7,10,13,9,6,14,12,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s3;s5;;s4s5s7;s6;s6;s7;s1s9;s10;s2s12s13;s7;s7;s9;s10;s11;s11;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000164942 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.00779999999986 0 1 AuxInfo=1/0/N:11,7,10,13,9,6,14,12,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s3;s5;;s4s5s7;s6;s6;s7;s1s9;s10;s2s12s13;s7;s7;s9;s10;s11;s11;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30825.inp" -scrdir="/scratch/" chk=000164942-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 000164942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000091 0.000028 0.048658 0.014595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.556966e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1038.3267747556 174 396 174 60 60 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 23 23 23 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 0 225.00779999999986 AuxInfo=1/0/N:11,7,10,13,9,6,14,12,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s3;s5;;s4s5s7;s6;s6;s7;s1s9;s10;s2s12s13;s7;s7;s9;s10;s11;s11;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301013 0.000000 5.186145 6.795307 0.000000 7.022622 6.947047 3.597797 0.000000 5.209975 6.076797 1.454370 2.327362 0.000000 4.097686 4.644083 2.433113 2.954927 1.433363 0.000000 7.607474 8.492170 2.707930 2.465625 2.494400 3.880208 0.000000 6.554692 7.067887 2.426237 1.263231 1.416312 2.567497 1.528480 0.000000 2.766118 4.128519 2.723146 4.339941 2.451387 1.418997 4.892632 3.792922 0.000000 4.636470 4.107766 3.767899 2.863964 2.496128 1.423821 4.595975 3.089026 2.458474 0.000000 8.995247 9.563476 4.240059 2.823350 3.830057 5.098518 1.538911 2.536936 6.251621 5.517534 0.000000 1.812364 2.818402 4.127244 5.315089 3.742118 2.444934 6.217376 4.995689 1.406677 2.824538 7.506793 0.000000 4.117189 2.783368 4.871058 4.209076 3.769258 2.443979 5.988180 4.488900 2.817024 1.407746 6.913220 2.431017 0.000000 2.814165 1.809561 5.029521 5.276104 4.267469 2.834837 6.692120 5.289631 2.448875 2.454326 7.804458 1.409250 1.410182 0.000000 7.450626 8.657037 2.525260 3.184551 2.734585 4.084007 1.105986 2.155470 4.866247 4.996718 2.197620 6.225735 6.325383 6.862274 0.000000 7.712897 8.775707 2.658770 3.171768 2.757752 4.164760 1.108312 2.162576 5.060401 4.985476 2.189035 6.411910 6.353406 6.975405 1.759963 0.000000 2.872573 4.984392 2.329482 4.856105 2.675108 2.184230 4.865287 4.059627 1.091044 3.450470 6.329405 2.166132 3.907522 3.432663 4.652295 4.931572 0.000000 5.725720 4.957841 4.168243 2.172077 2.738571 2.183664 4.314735 2.802311 3.446202 1.089459 4.969293 3.913887 2.174785 3.441501 4.886479 4.783001 4.353305 0.000000 9.334481 9.625295 4.755164 2.777653 4.142359 5.308698 2.194494 2.805807 6.568503 5.520659 1.103056 7.753343 6.897822 7.908042 3.117062 2.556804 6.770741 4.828785 0.000000 9.768924 10.552703 4.790067 3.917134 4.659108 6.006553 2.179827 3.491975 7.061549 6.545269 1.104307 8.372954 7.946411 8.773151 2.525484 2.520647 7.006447 6.047128 1.793329 0.000000 9.120414 9.515915 4.685014 2.783357 4.127275 5.245069 2.191113 2.796532 6.420963 5.528274 1.102960 7.600427 6.869566 7.807336 2.568342 3.109507 6.572145 4.927093 1.776069 1.792023 0.000000 4.979291 2.892770 5.863267 4.650137 4.659379 3.436417 6.696563 5.169875 3.910829 2.168615 7.453350 3.419571 1.093833 2.165481 7.120248 7.103578 5.001232 2.503804 7.327381 8.525975 7.340062 0.000000 5.301357 6.970139 0.999614 4.066123 1.970567 2.811652 3.126670 2.926807 3.001649 4.089933 4.636339 4.330653 5.136560 5.247998 3.145624 2.718761 2.585520 4.500344 5.001526 5.126695 5.252390 6.119938 0.000000 C9H9Cl2NO2 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 0 225.00779999999986 AuxInfo=1/0/N:11,7,10,13,9,6,14,12,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClClOO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s3;s5;;s4s5s7;s6;s6;s7;s1s9;s10;s2s12s13;s7;s7;s9;s10;s11;s11;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2425756 0.2361369 0.1999156 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= 6105 NPrTT= 30209 LenC2= 5307 LenP2D= 17317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.99D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1472.43516566121 -1471.91779543411 0.517370227098 -1472.53342105185 -0.615625617737 -1472.71336015397 -0.179939102122 -1472.75276620395 -0.039406049983 -1472.75797797894 -0.005211774990 -1472.75872517660 -0.000747197655 -1472.75885215501 -0.000126978419 -1472.75886784554 -0.000015690522 -1472.75887228678 -0.000004441242 -1472.75891204615 -0.000039759371 -1472.75891174677 0.000000299379 -1472.75891215811 -0.000000411339 -1472.75891236516 -0.000000207055 -1472.75891244019 -0.000000075027 -1472.75891244212 -0.000000001926 -1472.75891244225 -0.000000000130 -1472.75891244223 0.000000000018 -1472.75891244224 -0.000000000009 -1472.75891244 19 1.467572883554e+03 -5.552939475032e+03 1.574280904281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594568. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.50D-15 1.39D-09 XBig12= 4.03D+02 1.46D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.50D-15 1.39D-09 XBig12= 9.91D+01 2.03D+00. 69 vectors produced by pass 2 Test12= 9.50D-15 1.39D-09 XBig12= 5.31D-01 1.48D-01. 69 vectors produced by pass 3 Test12= 9.50D-15 1.39D-09 XBig12= 1.30D-03 4.18D-03. 55 vectors produced by pass 4 Test12= 9.50D-15 1.39D-09 XBig12= 2.62D-07 5.16D-05. 12 vectors produced by pass 5 Test12= 9.50D-15 1.39D-09 XBig12= 1.96D-11 4.12D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.39D-09 XBig12= 2.50D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.50D-15 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.732 1.818 134.588 -1.830 0.890 62.928 348.360 15.713 289.065 -4.724 2.329 97.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT982.600S 2017-09-11T19:52:16.000+02:00 -100.71586 -100.71387 -18.84710 -18.76315 -14.11137 -10.02803 -9.98778 -9.98328 -9.98229 -9.93695 -9.93572 -9.92703 -9.92321 -9.89271 -9.19479 -9.19278 -7.02092 -7.01891 -7.00674 -7.00615 -7.00472 -7.00415 -1.03755 -0.96907 -0.84810 -0.82720 -0.78535 -0.76817 -0.72263 -0.69726 -0.67845 -0.61606 -0.58494 -0.56565 -0.54374 -0.51289 -0.46095 -0.45790 -0.44620 -0.44218 -0.41780 -0.41168 -0.40170 -0.38434 -0.37796 -0.36449 -0.35343 -0.34492 -0.34265 -0.32851 -0.31922 -0.30669 -0.30513 -0.30026 -0.28773 -0.26939 -0.26435 -0.23978 -0.22801 -0.21204 -0.07445 -0.06305 -0.04942 -0.03582 -0.02921 0.00970 0.02811 0.07861 0.08385 0.09823 0.11436 0.13011 0.13883 0.15763 0.15985 0.16315 0.17348 0.18235 0.18594 0.18998 0.19536 0.22546 0.24549 0.24969 0.26474 0.26875 0.28151 0.28201 0.29114 0.31156 0.31697 0.32335 0.33317 0.33513 0.35166 0.36063 0.36214 0.37217 0.37905 0.38686 0.39467 0.39957 0.40454 0.44215 0.44954 0.45956 0.48168 0.48961 0.49792 0.51215 0.53575 0.57305 0.59040 0.60300 0.60406 0.63803 0.64230 0.66235 0.67349 0.69016 0.69627 0.71081 0.72860 0.76722 0.77545 0.80465 0.81257 0.83142 0.85194 0.87433 0.89631 0.90158 0.93406 0.94954 0.96465 0.97762 1.00089 1.03273 1.04847 1.07364 1.08737 1.09589 1.10158 1.16164 1.17807 1.26105 1.29458 1.35121 1.41273 1.43605 1.60308 1.68528 5.84708 5.84970 5.88357 5.88961 5.91171 5.94928 8.73808 8.89801 22.24005 22.40376 22.51166 22.55120 22.56966 22.61311 22.64130 22.67144 22.75312 31.45580 41.41636 41.53016 217.63353 217.81109 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 Cl Cl O O N C C C C C C C C C H H H H H H H H H -0.014122 -0.006873 -0.369069 -0.248539 -0.208688 0.449292 -0.478925 0.226831 -0.411030 -0.351356 -0.663932 -0.027189 -0.178743 -0.123438 0.260906 0.221690 0.300203 0.314896 0.230061 0.214260 0.233612 0.259436 0.370718 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 Cl Cl O O N C C C C C C C C C -0.014122 -0.006873 0.001649 -0.248539 -0.208688 0.449292 0.003670 0.226831 -0.110827 -0.036460 0.014002 -0.027189 0.080693 -0.123438 0.00000 -1.26853572e+00 8.08728694e-01 7.90955039e-01 2.13731627e+02 1.81816542e+00 1.34587731e+02 -1.83020837e+00 8.89540694e-01 6.29282443e+01 -4.0084 -0.0014 0.0013 0.0014 6.4036 10.3094 28.8286 44.7316 66.8934 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 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 28.7473 44.7184 66.8711 97.7058 116.3957 166.6799 176.3839 187.8343 204.4831 221.3365 259.0241 303.9464 310.8474 339.5759 343.2706 418.6134 438.2159 443.6600 494.8484 534.7677 566.0483 578.9945 649.2982 665.7288 688.6170 752.2251 794.5952 826.7083 886.0221 892.1208 966.4568 989.3223 998.5021 1024.8834 1077.8903 1079.4291 1121.6127 1151.1113 1160.4693 1243.3172 1245.4851 1277.8763 1324.8452 1336.9449 1368.0587 1397.2877 1398.8404 1435.9183 1456.0010 1468.2293 1478.7704 1560.4629 1593.7087 1603.5842 2988.8456 3001.4987 3042.8744 3098.3076 3106.1837 3167.9608 3195.0889 3214.0646 3439.3657 4.7503 7.5351 2.3097 3.4392 5.1369 4.9745 19.3274 1.2755 7.1158 5.7984 7.8041 6.0674 1.2447 5.7929 4.4559 9.7776 5.7483 3.2603 9.1166 2.6329 6.3789 5.6870 5.6425 7.2649 3.7085 5.5049 1.3517 1.3420 1.4541 5.6643 1.3171 4.3228 3.3620 2.3070 1.6102 2.7492 2.1236 1.4488 2.5809 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