Gaussian 09 GINC-KIMIK2075 CBGUSER 000280507 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.60489999999987 0 1 AuxInfo=1/0/N:16,17,12,14,15,11,13,6,8,10,7,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s1s5;s7;s6;s4s11;s8;s10s13;s12;s14s16;s3;s11;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12951.inp" -scrdir="/scratch/" chk=000280507.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280507 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 10 11 11 12 12 13 14 14 15 16 16 17 10 9 7 9 18 13 25 26 6 7 10 8 12 11 9 14 15 13 19 16 20 15 17 21 22 17 23 24 1.7329 1.2162 1.4033 1.4327 1.025 1.3892 1.005 1.0052 1.4603 1.4316 1.41 1.4163 1.413 1.4064 1.469 1.41 1.3831 1.4054 1.0848 1.3907 1.0876 1.4229 1.3873 1.0946 1.0873 1.4051 1.0912 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 9 13 13 25 6 6 7 5 5 8 3 3 5 6 6 9 2 2 3 1 1 5 7 7 13 6 6 16 4 4 11 8 8 17 10 10 13 12 12 17 14 14 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 25 26 26 7 10 10 8 12 12 5 11 11 9 14 14 3 8 8 5 15 15 13 19 19 16 20 20 11 15 15 17 21 21 13 22 22 17 23 23 16 24 24 123.4508 119.2091 117.1767 120.2242 120.2223 115.9511 118.6905 126.3008 115.0003 118.828 123.7733 117.3391 119.3773 118.3501 122.254 121.5938 121.03 117.284 116.6166 127.7212 115.6013 120.6423 115.3865 123.8761 119.22 120.3332 120.428 120.8387 121.0119 118.0925 120.5115 119.6576 119.7269 120.1948 118.7758 121.0256 118.9198 120.8388 120.2144 120.9829 119.6273 119.3877 119.1359 120.6684 120.1822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 18 18 7 7 18 18 25 25 26 26 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 14 14 6 6 9 9 1 1 5 5 7 7 19 19 6 6 20 20 4 4 11 11 8 8 21 21 12 12 23 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 7 9 9 9 9 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 5 11 5 11 2 8 2 8 11 15 11 15 8 12 8 12 3 11 3 11 1 15 1 15 9 14 9 14 16 20 16 20 13 19 13 19 2 3 2 3 17 21 17 21 13 22 13 22 4 15 4 15 17 23 17 23 10 22 10 22 16 24 16 24 14 24 14 24 2.4656 -176.001 177.6842 -0.7824 171.7398 -10.875 -3.5691 173.8161 -12.8379 170.8798 -170.58 13.1377 -17.149 159.9667 161.7416 -21.1427 11.8441 -169.7516 -167.1694 11.2349 -12.7458 170.9677 166.1804 -10.106 8.5498 -175.036 -168.7513 7.6629 175.8222 -6.9755 -7.0224 170.18 173.2857 -5.1444 -5.1343 176.4357 -177.8683 5.0873 5.5888 -171.4555 -3.0722 177.6344 173.4913 -5.8021 -173.6929 4.4169 2.7708 -179.1194 -179.1566 -2.8769 -0.7281 175.5517 1.8175 -178.7106 -175.4646 4.0073 -179.583 2.295 4.1052 -174.0168 -2.3707 178.9619 176.9065 -1.7609 3.017 -178.309 -176.4562 2.2178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 7035 LenP2D= 23604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.31D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00685 0.01383 0.01467 0.01617 0.01699 0.01716 0.01773 0.01788 0.01835 0.01879 0.01914 0.02005 0.02019 0.02032 0.02048 0.02093 0.02114 0.02124 0.02153 0.02175 0.02300 0.04388 0.15625 0.15976 0.15980 0.16000 0.16000 0.16002 0.16004 0.16041 0.16054 0.18821 0.21994 0.22654 0.23196 0.23488 0.23944 0.24621 0.24824 0.24998 0.25049 0.25793 0.27346 0.31742 0.34288 0.34676 0.34880 0.35070 0.35124 0.35196 0.35469 0.37685 0.38552 0.39985 0.40271 0.41040 0.41491 0.43173 0.43473 0.43695 0.44352 0.44493 0.45329 0.46206 0.46800 0.46983 0.47427 0.47515 0.52509 0.75376 0.87323 RFO step: Lambda=-3.20871117D-08. 1 2 0.00094210 0.00000046 0.00000369 0.00000368 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.47987 2.40238 2.64843 2.64281 1.93581 2.62639 1.91946 1.91945 2.80237 2.73456 2.70586 2.72330 2.70302 2.67007 2.79611 2.67939 2.64547 2.66807 2.07251 2.65734 2.05461 2.69115 2.64963 2.06912 2.06666 2.67735 2.07102 2.06890 2.21220 2.06891 2.00207 2.11231 2.10860 2.06227 2.05566 2.25984 1.96768 2.08056 2.17837 2.02426 2.08547 2.03778 2.15993 2.13306 2.12429 2.02584 2.09538 2.18838 1.99942 2.15851 1.94628 2.17840 2.10450 2.08130 2.09738 2.12607 2.09756 2.05955 2.12447 2.10160 2.05712 2.10841 2.04508 2.12970 2.09874 2.08502 2.09943 2.11476 2.07502 2.09341 2.06859 2.10800 2.10660 0.00014 -3.14155 -3.14138 0.00012 -3.14123 0.00056 0.00029 -3.14110 0.00115 -3.14074 3.14099 -0.00091 0.00156 -3.13963 -3.14020 0.00180 -0.00121 3.14048 3.14052 -0.00097 0.00148 -3.14043 -3.14027 0.00101 -0.00088 3.14117 3.14033 -0.00079 -3.14126 0.00057 0.00073 -3.14063 -3.14115 0.00039 0.00034 -3.14130 -3.14154 -0.00016 -0.00039 3.14099 0.00027 -3.14154 -3.14089 0.00049 3.14091 -0.00048 -0.00040 3.14140 -3.14153 0.00035 0.00010 -3.14119 -0.00015 3.14151 3.14122 -0.00031 3.14155 -0.00025 -0.00033 3.14106 0.00035 -3.14150 -3.14102 0.00032 -0.00041 3.14143 3.14111 -0.00023 0.00005 -0.00010 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00007 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00007 -0.00003 -0.00003 -0.00002 -0.00005 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 0.00003 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00004 -0.00001 0.00004 -0.00002 -0.00005 0.00006 -0.00008 0.00000 0.00008 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00007 0.00005 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00030 0.00033 -0.00014 -0.00011 -0.00049 -0.00081 -0.00006 -0.00039 -0.00033 -0.00019 0.00026 0.00039 -0.00107 -0.00125 -0.00096 -0.00114 0.00068 0.00065 0.00059 0.00056 -0.00088 -0.00073 -0.00078 -0.00063 0.00056 0.00027 0.00072 0.00043 -0.00019 -0.00027 -0.00036 -0.00044 -0.00017 -0.00013 -0.00013 -0.00010 0.00000 0.00035 0.00028 0.00063 -0.00018 -0.00010 -0.00046 -0.00038 0.00040 0.00028 0.00026 0.00014 -0.00015 -0.00028 -0.00018 -0.00031 0.00005 0.00003 0.00012 0.00010 0.00009 0.00021 0.00022 0.00034 -0.00015 -0.00002 -0.00023 -0.00010 0.00022 0.00008 0.00024 0.00011 0.00009 -0.00012 0.00000 0.00012 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00006 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00008 -0.00003 -0.00005 0.00001 0.00007 -0.00008 -0.00005 0.00000 0.00005 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00034 -0.00036 0.00004 0.00002 0.00015 0.00038 -0.00022 0.00001 -0.00045 -0.00042 0.00027 0.00030 0.00004 -0.00007 0.00009 -0.00002 0.00010 0.00012 0.00006 0.00008 0.00000 -0.00013 0.00005 -0.00008 0.00001 0.00002 0.00012 0.00013 -0.00004 -0.00012 -0.00016 -0.00023 -0.00005 -0.00009 -0.00007 -0.00010 0.00004 -0.00021 0.00003 -0.00022 -0.00001 0.00004 0.00000 0.00005 -0.00005 -0.00005 0.00007 0.00007 0.00008 0.00005 0.00012 0.00008 0.00007 0.00006 0.00015 0.00014 -0.00008 -0.00008 -0.00005 -0.00004 -0.00008 -0.00003 -0.00013 -0.00008 0.00005 0.00000 0.00006 0.00001 0.00016 -0.00011 0.00004 0.00011 -0.00002 -0.00001 0.00000 0.00000 -0.00007 0.00005 -0.00009 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00004 0.00002 0.00004 -0.00006 0.00004 0.00001 -0.00005 -0.00002 -0.00003 0.00006 0.00000 0.00003 -0.00003 0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00013 -0.00001 0.00014 0.00003 0.00001 -0.00004 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00011 0.00007 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00010 -0.00009 -0.00034 -0.00044 -0.00028 -0.00038 -0.00078 -0.00062 0.00053 0.00070 -0.00103 -0.00132 -0.00087 -0.00116 0.00078 0.00077 0.00065 0.00064 -0.00088 -0.00086 -0.00073 -0.00071 0.00057 0.00029 0.00084 0.00056 -0.00024 -0.00039 -0.00052 -0.00067 -0.00021 -0.00022 -0.00020 -0.00021 0.00005 0.00015 0.00031 0.00041 -0.00019 -0.00006 -0.00046 -0.00033 0.00035 0.00023 0.00033 0.00021 -0.00007 -0.00023 -0.00006 -0.00023 0.00012 0.00009 0.00027 0.00024 0.00001 0.00014 0.00017 0.00030 -0.00023 -0.00004 -0.00037 -0.00018 0.00026 0.00008 0.00030 0.00012 3.48003 2.40227 2.64847 2.64292 1.93579 2.62638 1.91947 1.91945 2.80230 2.73461 2.70577 2.72328 2.70299 2.67004 2.79610 2.67940 2.64546 2.66811 2.07250 2.65735 2.05463 2.69118 2.64963 2.06911 2.06663 2.67735 2.07102 2.06890 2.21215 2.06892 2.00212 2.11234 2.10864 2.06221 2.05570 2.25985 1.96764 2.08054 2.17833 2.02431 2.08547 2.03781 2.15991 2.13310 2.12426 2.02582 2.09537 2.18840 1.99942 2.15837 1.94627 2.17854 2.10453 2.08131 2.09734 2.12604 2.09760 2.05955 2.12443 2.10162 2.05713 2.10840 2.04510 2.12968 2.09863 2.08509 2.09946 2.11476 2.07504 2.09339 2.06860 2.10801 2.10658 0.00010 -3.14157 -3.14147 0.00004 -3.14157 0.00013 0.00001 -3.14148 0.00037 -3.14136 3.14152 -0.00021 0.00053 -3.14094 -3.14108 0.00064 -0.00043 3.14125 3.14117 -0.00034 0.00060 -3.14128 -3.14100 0.00030 -0.00031 3.14146 3.14117 -0.00024 -3.14150 0.00018 0.00021 -3.14130 -3.14137 0.00017 0.00014 -3.14150 -3.14150 -0.00002 -0.00008 3.14140 0.00007 3.14159 -3.14135 0.00017 3.14127 -0.00024 -0.00007 -3.14158 3.14158 0.00012 0.00004 -3.14142 -0.00002 -3.14158 3.14149 -0.00007 3.14157 -0.00011 -0.00016 3.14135 0.00013 -3.14154 -3.14138 0.00014 -0.00015 3.14151 3.14141 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000012 0.006259 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.280425e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 10 11 11 12 12 13 14 14 15 16 16 17 10 9 7 9 18 13 25 26 6 7 10 8 12 11 9 14 15 13 19 16 20 15 17 21 22 17 23 24 1.8415 1.2713 1.4015 1.3985 1.0244 1.3898 1.0157 1.0157 1.483 1.4471 1.4319 1.4411 1.4304 1.4129 1.4796 1.4179 1.3999 1.4119 1.0967 1.4062 1.0873 1.4241 1.4021 1.0949 1.0936 1.4168 1.0959 1.0948 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 9 13 13 25 6 6 7 5 5 8 3 3 5 6 6 9 2 2 3 1 1 5 7 7 13 6 6 16 4 4 11 8 8 17 10 10 13 12 12 17 14 14 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 25 26 26 7 10 10 8 12 12 5 11 11 9 14 14 3 8 8 5 15 15 13 19 19 16 20 20 11 15 15 17 21 21 13 22 22 17 23 23 16 24 24 126.7499 118.5397 114.7104 121.0267 120.8139 118.1593 117.7806 129.4794 112.74 119.2074 124.8112 115.9814 119.4886 116.7564 123.755 122.2151 121.7131 116.0718 120.0564 125.3852 114.5584 123.6734 111.5137 124.8129 120.5791 119.2497 120.1712 121.815 120.1815 118.0035 121.7232 120.4126 117.8641 120.8027 117.1746 122.0227 120.2488 119.4628 120.2885 121.1666 118.8898 119.9436 118.5212 120.7796 120.6992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 18 18 7 7 18 18 25 25 26 26 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 14 14 6 6 9 9 1 1 5 5 7 7 19 19 6 6 20 20 4 4 11 11 8 8 21 21 12 12 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 7 7 9 9 9 9 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 5 11 5 11 2 8 2 8 11 15 11 15 8 12 8 12 3 11 3 11 1 15 1 15 9 14 9 14 16 20 16 20 13 19 13 19 2 3 2 3 17 21 17 21 13 22 13 22 4 15 4 15 17 23 17 23 10 22 10 22 16 24 16 24 14 24 14 0.008 -179.9973 -179.9876 0.0071 -179.9793 0.0323 0.0165 -179.972 0.066 -179.9513 179.9654 -0.0519 0.0891 -179.8874 -179.9204 0.1031 -0.0694 179.9363 179.9386 -0.0557 0.0847 -179.9332 -179.9244 0.0577 -0.0506 179.976 179.9279 -0.0455 -179.9808 0.0325 0.042 -179.9447 -179.9748 0.0226 0.0196 -179.983 -179.9971 -0.0094 -0.0222 179.9655 0.0155 180.0031 -179.9596 0.0281 179.961 -0.0273 -0.023 -180.0113 180.0033 0.0202 0.0059 -179.9772 -0.0085 -180.0046 179.9785 -0.0177 179.9977 -0.0141 -0.0189 179.9692 0.0201 -179.9946 -179.9669 0.0184 -0.0238 179.9909 179.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:16,17,12,14,15,11,13,6,8,10,7,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s1s5;s7;s6;s4s11;s8;s10s13;s12;s14s16;s3;s11;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.585781 0.000000 5.142811 2.256789 0.000000 5.064440 7.076873 4.836471 0.000000 2.735267 4.103312 2.447476 4.247439 0.000000 3.186916 3.665119 2.833532 5.698004 1.460326 0.000000 4.007906 3.555548 1.403347 3.701567 1.431643 2.487874 0.000000 4.531967 2.413197 2.455488 6.482620 2.476471 1.416276 2.854940 0.000000 5.407303 1.216239 1.432671 6.154006 2.896317 2.518697 2.497684 1.469023 0.000000 1.732930 5.473252 3.681312 3.683638 1.409961 2.560956 2.396617 3.791669 4.279901 0.000000 4.512042 4.661821 2.412860 2.426408 2.485309 3.790490 1.406431 4.260211 3.754687 2.789968 0.000000 3.013646 4.822242 4.224156 6.594390 2.534398 1.412974 3.785694 2.416697 3.775979 3.109802 4.973082 0.000000 3.974602 5.924971 3.694602 1.389193 2.858653 4.310946 2.425484 5.125997 4.916315 2.416780 1.405392 5.239915 0.000000 5.407992 2.876262 3.730817 7.881102 3.779328 2.460235 4.263163 1.410004 2.458687 4.991988 5.667078 2.797271 6.516093 0.000000 2.640286 6.264209 4.194181 2.431160 2.464732 3.827246 2.798207 4.935572 5.128334 1.383092 2.445980 4.457577 1.422864 6.228474 0.000000 4.207708 5.055086 5.052329 7.952638 3.797396 2.438230 4.913755 2.781080 4.242292 4.478613 6.199060 1.390651 6.585506 2.407761 5.838770 0.000000 5.275001 4.260430 4.868848 8.531233 4.296676 2.838588 5.120003 2.424950 3.740050 5.271204 6.504514 2.433142 7.145391 1.387315 6.610102 1.405145 0.000000 6.037683 2.452782 1.024964 4.916496 3.373051 3.857220 2.103281 3.378986 2.108193 4.486984 2.594212 5.242093 3.988438 4.545806 4.767559 6.039791 5.765205 0.000000 5.593473 4.755772 2.639413 2.672956 3.463319 4.646278 2.167000 4.874330 4.071476 3.874239 1.084804 5.899893 2.167068 6.248340 3.432745 7.055390 7.219000 2.379288 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22.59130 22.61362 22.67337 22.70094 22.70784 22.74318 22.79213 22.80939 31.47728 31.51005 41.57799 217.80469 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70968 -18.73437 -14.03954 -14.02314 -10.00299 -9.96876 -9.96744 -9.96729 -9.92956 -9.92417 -9.91680 -9.91109 -9.90937 -9.90822 -9.90575 -9.90417 -9.90383 -9.19120 -7.01646 -7.00326 -7.00231 -0.97669 -0.87630 -0.86139 -0.83059 -0.79301 -0.75832 -0.71831 -0.69658 -0.67860 -0.66232 -0.59668 -0.58940 -0.57622 -0.54365 -0.51548 -0.50816 -0.49710 -0.47421 -0.45587 -0.43498 -0.42622 -0.40770 -0.40704 -0.39856 -0.39706 -0.38709 -0.37317 -0.36407 -0.35522 -0.34416 -0.33585 -0.32205 -0.31447 -0.31238 -0.30496 -0.27101 -0.25713 -0.23265 -0.22863 -0.21223 -0.20140 -0.18123 -0.07319 -0.05949 -0.03819 -0.00787 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22404 0.97446 1.00960 1.08752 0.92984 1.80294 1.78617 1.79994 0.22678 0.22819 0.22766 0.93134 0.71785 0.88650 0.91995 0.60121 0.91053 1.13241 0.85927 0.96794 0.83946 1.24987 1.13347 1.03569 0.37619 0.26088 0.36564 1.15918 0.83104 0.82457 0.77501 0.97912 0.97760 1.15290 0.14115 0.17406 0.47035 1.15903 0.83136 0.81552 0.75527 0.95830 0.99754 1.20568 0.19325 0.22071 0.54384 1.17415 0.81385 0.73886 0.42221 0.91157 0.88881 0.86609 -0.16219 -0.22892 0.21144 1.17432 0.81374 0.75333 0.43471 0.91042 0.93200 0.77712 -0.17134 -0.14969 0.18464 1.17437 0.81384 0.76317 0.33864 0.90998 0.87774 0.79020 -0.09909 -0.11046 0.18435 1.17426 0.81380 0.74844 0.47374 0.93527 0.89730 0.81250 -0.10314 -0.07259 0.23540 1.17447 0.81385 0.79143 0.20690 0.83189 0.93171 0.75801 0.18520 0.14333 0.16260 1.17435 0.81375 0.74214 0.72357 0.96127 0.80022 0.83542 0.11346 -0.04874 0.22219 1.17417 0.81414 0.73283 0.55219 0.90003 0.91663 0.86995 0.23708 0.18577 0.28605 1.17433 0.81397 0.75237 0.53417 0.93761 0.92541 0.77179 0.09649 0.13351 0.22731 1.17442 0.81405 0.77032 0.31177 0.84026 0.94536 0.77989 -0.09351 -0.27170 0.16143 1.17436 0.81397 0.75398 0.56347 0.92810 0.95163 0.74398 0.10552 0.10761 0.21660 1.17422 0.81408 0.73764 0.53441 0.91238 0.90704 0.84916 0.18748 0.15439 0.24723 1.17440 0.81408 0.75759 0.52012 0.92966 0.93302 0.75395 0.00374 0.12773 0.23186 1.17436 0.81412 0.75383 0.52545 0.94617 0.91668 0.76621 0.14948 -0.03086 0.23166 0.48886 0.18539 0.51827 0.24735 0.51623 0.22971 0.51097 0.21711 0.51380 0.23241 0.51833 0.25057 0.51896 0.24297 0.50174 0.19242 0.50126 0.19053 -5.0936 -0.9417 1.7307 5.4615 -76.5042 -104.8011 -109.8103 -14.6406 -3.1547 1.1892 20.5344 -7.7626 -12.7718 -14.6406 -3.1547 1.1892 -80.0535 40.0686 38.6265 -30.0559 1.8351 37.1286 11.2340 22.0459 27.9776 -6.1318 -2636.5963 -1904.4712 -202.2761 -114.7847 -148.0725 -210.1068 -51.3064 -35.2557 -66.0900 -870.2497 -697.3750 -358.7980 8.1228 -0.2337 -1.1631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:16,17,12,14,15,11,13,6,8,10,7,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s1s5;s7;s6;s4s11;s8;s10s13;s12;s14s16;s3;s11;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.996471 0.000000 5.346697 2.313644 0.000000 5.116613 7.144198 4.843571 0.000000 2.892269 4.222970 2.460650 4.324992 0.000000 3.417836 3.740691 2.829636 5.802962 1.482951 0.000000 4.158586 3.633406 1.401489 3.733823 1.447069 2.508692 0.000000 4.856763 2.446223 2.421831 6.546777 2.522224 1.441106 2.860720 0.000000 5.733304 1.271284 1.398516 6.169535 2.953847 2.557263 2.503088 1.479640 0.000000 1.841467 5.636404 3.700362 3.717958 1.431879 2.636199 2.397118 3.895234 4.372628 0.000000 4.620298 4.701649 2.396570 2.447165 2.522413 3.837964 1.412939 4.269261 3.733216 2.789468 0.000000 3.166889 4.881005 4.256151 6.792429 2.582047 1.430376 3.856155 2.434914 3.820925 3.210651 5.093797 0.000000 4.057366 6.014596 3.703427 1.389824 2.935284 4.413306 2.453476 5.197099 4.947449 2.448762 1.411884 5.422492 0.000000 5.776732 2.848840 3.699209 7.960328 3.836848 2.497065 4.277331 1.417871 2.458408 5.123360 5.683428 2.814178 6.603594 0.000000 2.691012 6.392003 4.196849 2.442038 2.509744 3.916165 2.796599 5.023496 5.187626 1.399923 2.429185 4.608824 1.424097 6.344308 0.000000 4.446550 5.081735 5.077638 8.150592 3.863945 2.478733 4.983883 2.804816 4.281879 4.614188 6.311979 1.406204 6.769500 2.422870 6.010466 0.000000 5.625908 4.250962 4.872362 8.682108 4.375162 2.893496 5.172548 2.452015 3.765756 5.429666 6.577973 2.459033 7.294705 1.402122 6.774825 1.416791 0.000000 6.225237 2.469309 1.024385 4.885560 3.382350 3.853924 2.094125 3.338236 2.050115 4.490790 2.552770 5.279652 3.962065 4.499590 4.744405 6.065739 5.758952 0.000000 5.716658 4.722038 2.596524 2.704023 3.499139 4.679391 2.171067 4.844407 3.993364 3.885922 1.096726 6.015611 2.180065 6.216582 3.432400 7.151988 7.255530 2.297446 0.000000 2.326901 5.862533 4.941696 6.661106 2.837184 2.189019 4.260936 3.435101 4.730811 2.945521 5.313233 1.087254 5.355285 3.900638 4.307077 2.143653 3.426486 5.958006 6.329159 0.000000 6.822005 2.451694 3.978988 8.579274 4.673291 3.463838 4.845874 2.151109 2.592647 6.033117 6.203228 3.908088 7.267165 1.094931 7.172765 3.434251 2.189279 4.588788 6.573872 4.994940 0.000000 2.721690 7.474977 5.290435 2.691271 3.481256 4.793385 3.889938 6.001345 6.259082 2.159136 3.428316 5.268512 2.189765 7.271962 1.093628 6.670687 7.573159 5.822943 4.350406 4.766430 8.151200 0.000000 4.733841 6.155466 6.148266 8.928541 4.740081 3.459107 5.961631 3.900663 5.377773 5.275053 7.241807 2.160462 7.569120 3.419616 6.669978 1.095938 2.181385 7.145199 8.132061 2.446175 4.352041 7.203232 0.000000 6.597726 4.902722 5.839364 9.774238 5.469931 3.988291 6.235787 3.447710 4.634435 6.508273 7.645870 3.450828 8.387569 2.176158 7.862300 2.188540 1.094815 6.671890 8.287519 4.324672 2.543001 8.642913 2.522775 0.000000 6.058850 7.194644 4.969181 1.015737 4.934181 6.375331 4.079640 6.940355 6.353595 4.545541 2.676256 7.482015 2.102050 8.356578 3.367997 8.797782 9.201686 4.798156 2.502077 7.456384 8.869366 3.704414 9.638624 10.282050 0.000000 5.143074 8.062833 5.750668 1.015730 4.914982 6.393859 4.550610 7.278492 7.034666 4.046284 3.366664 7.236854 2.099903 8.675380 2.654994 8.628493 9.287165 5.863338 3.715873 6.959493 9.363918 2.471336 9.321303 10.381846 1.742759 0.000000 0.6311820 0.3530673 0.2264161 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6996 LenP2D= 23403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.89D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1144.32120840943 -1144.28911569522 0.032092714212 -1144.49460028407 -0.205484588853 -1144.55571006191 -0.061109777842 -1144.62818949928 -0.072479437363 -1144.63058321223 -0.002393712952 -1144.63106085446 -0.000477642232 -1144.63113822033 -0.000077365867 -1144.63114591587 -0.000007695545 -1144.63127824992 -0.000132334047 -1144.63127797701 0.000000272911 -1144.63127841239 -0.000000435382 -1144.63127857254 -0.000000160145 -1144.63127860963 -0.000000037096 -1144.63127861138 -0.000000001749 -1144.63127861159 -0.000000000207 -1144.63127861158 0.000000000011 -1144.63127861157 0.000000000005 -1144.63127861 18 1.140796638620e+03 -5.151128199034e+03 1.634179231050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00399468e+00 -3.70485683e-01 6.80929115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006543150 -0.043239041 -0.014624101 0.050937585 0.057994298 -0.010095228 0.004846728 -0.021946968 0.002447378 0.002601665 -0.001504711 0.002081194 0.003654762 0.006452194 0.001541134 -0.007910035 0.001648883 -0.000771568 0.001110677 0.010531199 0.000928170 0.004124637 0.005479034 -0.001574008 -0.055710370 -0.031256270 0.008659863 -0.005394000 0.020092533 0.011380852 0.002596025 -0.005262850 -0.001576474 -0.002146607 -0.008993441 0.003284242 -0.008082762 -0.001171023 -0.000946514 0.003521821 0.011620854 -0.001528007 -0.009646422 0.009071230 0.001526742 0.006147356 -0.008399483 0.002810707 0.009502470 -0.003672812 -0.001826432 0.003961424 -0.000889914 -0.001069570 -0.002151507 0.007275741 0.000137097 -0.001423907 -0.000607331 -0.001725566 -0.001406365 0.001472658 0.000731448 -0.002336059 -0.003272303 -0.001444309 0.000567904 -0.002940960 0.001423479 0.005023569 -0.000365239 0.000140489 -0.002578168 0.011086676 0.001791246 -0.006353568 -0.009202953 -0.001702263 0.057994298 0.013805715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.64715731957 -1144.64722435229 -0.000067032721 -1144.64722442732 -0.000000075032 -1144.64727508691 -0.000050659590 -1144.64727341464 0.000001672269 -1144.64727550115 -0.000002086504 -1144.64727547457 0.000000026574 -1144.64727550689 -0.000000032320 -1144.64727550719 -0.000000000297 -1144.64727550731 -0.000000000118 -1144.64727550733 -0.000000000025 -1144.64727551 11 1.139983221299e+03 -5.108659430302e+03 1.613355158839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710758 -18.731977 -14.049504 -14.031277 -10.003644 -9.981796 -9.976860 -9.976654 -9.939861 -9.938143 -9.920968 -9.920414 -9.918602 -9.912136 -9.908666 -9.907054 -9.905353 -9.190072 -7.015734 -7.002103 -7.001812 -0.950533 -0.879614 -0.863710 -0.811198 -0.785171 -0.757598 -0.716511 -0.695135 -0.681748 -0.664671 -0.601235 -0.589753 -0.581798 -0.543438 -0.518042 -0.511604 -0.495822 -0.475041 -0.457240 -0.440016 -0.425169 -0.405156 -0.402828 -0.399790 -0.393544 -0.384326 -0.370791 -0.363917 -0.351604 -0.343978 -0.334124 -0.317504 -0.316120 -0.309472 -0.303266 -0.266755 -0.260227 -0.237053 -0.228033 -0.207166 -0.207044 -0.186453 -0.077294 -0.063159 -0.046216 -0.031144 -0.008510 0.023319 0.037775 0.056797 0.079235 0.083848 0.104349 0.116295 0.130382 0.135877 0.141661 0.145536 0.161999 0.167538 0.181708 0.185235 0.194228 0.203895 0.213970 0.214308 0.219916 0.245086 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29.117596 22.043350 22.046911 15.955596 15.955981 15.957060 15.955004 15.954183 15.954759 15.952393 15.953320 15.953232 15.955363 15.955252 15.953917 15.953721 21.397777 20.478972 20.497239 20.496637 2.354863 2.071026 1.915322 2.087063 1.598645 2.212023 1.618434 1.738584 1.865343 1.776233 1.646887 1.547793 1.689038 1.512161 1.639244 1.456660 1.337012 1.458804 1.411401 1.652841 1.392042 1.560636 1.117268 1.550326 1.624177 1.423916 1.480369 1.185834 2.142362 1.659166 1.163132 1.367346 1.568556 1.641020 1.656934 2.326916 1.597084 1.484202 1.348879 2.385416 1.690931 1.530725 1.687498 1.554295 1.554885 2.703972 1.634228 1.929807 1.268938 1.245867 1.782829 1.308010 1.534289 1.374544 1.343529 1.353376 2.045578 1.366577 1.596254 1.776358 1.537201 1.435664 1.343841 1.068475 1.544157 1.574934 1.737681 1.367591 1.236640 1.446198 1.878141 1.326824 1.469357 1.778383 1.312618 1.757712 1.725265 1.710157 1.400095 1.414855 1.472865 2.005834 1.948550 1.917719 1.456382 1.493705 1.900037 2.736725 1.872713 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97492 1.00947 1.08943 0.93357 1.80322 1.78194 1.80237 0.22710 0.22909 0.22792 0.93034 0.65665 0.91234 0.95522 0.58683 0.98391 1.13251 0.85919 0.97113 0.86412 1.22427 1.11180 1.04075 0.38699 0.28694 0.38807 1.15915 0.83105 0.82520 0.76607 0.98534 0.98623 1.15307 0.11809 0.16671 0.46625 1.15902 0.83142 0.81074 0.75725 0.95016 0.98374 1.22429 0.19022 0.23291 0.56187 1.17422 0.81389 0.73796 0.46656 0.90369 0.87493 0.85681 -0.19709 -0.27052 0.22723 1.17437 0.81379 0.75068 0.46891 0.89250 0.92768 0.77063 -0.17543 -0.17043 0.21164 1.17437 0.81386 0.76082 0.35751 0.90412 0.87198 0.79607 -0.10073 -0.12860 0.19179 1.17430 0.81382 0.74705 0.49798 0.92950 0.89057 0.80282 -0.10506 -0.08808 0.24495 1.17449 0.81389 0.78785 0.22934 0.83463 0.91987 0.74877 0.20346 0.13795 0.17555 1.17450 0.81376 0.73792 0.79132 0.94698 0.74066 0.83015 0.08498 -0.07647 0.25582 1.17419 0.81414 0.73227 0.56894 0.89552 0.91390 0.86413 0.25841 0.17060 0.28779 1.17436 0.81398 0.75135 0.55412 0.93025 0.93751 0.75282 0.07751 0.13159 0.24485 1.17442 0.81407 0.76897 0.31500 0.84268 0.94648 0.77433 -0.09577 -0.31891 0.17717 1.17439 0.81398 0.75452 0.57676 0.92269 0.95705 0.73163 0.09394 0.10185 0.21857 1.17425 0.81408 0.73930 0.54760 0.90551 0.90976 0.83898 0.19700 0.13837 0.25864 1.17443 0.81408 0.75730 0.53379 0.92292 0.93804 0.73877 0.01403 0.10788 0.24173 1.17440 0.81414 0.75360 0.54116 0.94243 0.91557 0.75317 0.14417 -0.03290 0.24434 0.48963 0.17832 0.51376 0.26044 0.51368 0.23713 0.50931 0.21364 0.51050 0.23600 0.51590 0.25665 0.51545 0.24998 0.49423 0.19135 0.49381 0.18845 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N N C C C C C C C C C C C C C H H H H H H H H H -0.072160 -0.265773 -0.457158 -0.701619 0.412315 0.335669 0.358823 0.092150 -0.025808 -0.299621 -0.679902 -0.368342 0.601570 -0.345383 -0.523490 -0.242959 -0.250073 0.332055 0.225803 0.249186 0.277049 0.253498 0.227448 0.234572 0.314414 0.317736 0.00000 -2.25345698e+00 -2.34736456e-01 -7.05090517e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7277 -0.5966 -0.0179 5.7587 -73.7324 -107.0129 -110.9204 -17.7735 0.0085 -0.0091 23.4895 -9.7910 -13.6985 -17.7735 0.0085 -0.0091 -92.9196 49.8025 0.0182 -30.7210 11.2807 -0.3322 15.3715 26.9362 -0.2149 -0.1037 -2663.7631 -2093.9176 -119.1553 -195.6881 -0.1151 -274.5792 -2.4839 -1.9652 -2.3494 -917.5418 -732.6400 -378.8921 -0.7091 -1.2398 -6.1456 0 -1144.6472755 8.507E-9 2.64E-5 17.4638672,-7.2793774,-10.1844898,-13.2141616,0.0063342,-0.006745 C01 [X(C13H9Cl1N2O1)] -2.253457 -0.2347365 -0.0070509 @ -0.000003921 -0.000046765 0.000003259 -0.000052175 -0.000082441 -0.000003544 -0.000030802 0.000017743 -0.000021123 0.000020376 0.000003858 -0.000021233 0.000024534 -0.000055961 -0.000006572 0.000003036 -0.000009735 0.000004385 -0.000022352 0.000016651 0.000003607 -0.000030724 -0.000004915 -0.000000706 0.000109683 0.000085353 0.000020448 0.000001509 0.000104300 -0.000025414 0.000023120 0.000003265 0.000001552 -0.000015072 0.000005727 0.000002067 -0.000010099 -0.000002521 0.000003311 0.000002643 0.000002611 -0.000005700 -0.000019076 -0.000028391 0.000011886 0.000001207 -0.000002939 -0.000000648 0.000005467 -0.000004635 0.000001685 0.000003613 -0.000007168 0.000002521 -0.000000649 0.000001268 0.000004115 0.000004224 -0.000003074 0.000008521 0.000002619 -0.000005654 0.000002152 0.000001481 0.000009201 0.000003732 -0.000001900 -0.000004036 -0.000002283 -0.000001199 -0.000006653 -0.000001217 -0.000006254 0.000007719 0.000008732 -0.000009289 0.000007195 0.000006467 235.60489999999987 AuxInfo=1/0/N:16,17,12,14,15,11,13,6,8,10,7,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s1s5;s7;s6;s4s11;s8;s10s13;s12;s14s16;s3;s11;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000280507 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:16,17,12,14,15,11,13,6,8,10,7,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s1s5;s7;s6;s4s11;s8;s10s13;s12;s14s16;s3;s11;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13666.inp" -scrdir="/scratch/" chk=000280507-Freq.chk nprocshared=4 mem=3GB #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 000280507 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 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 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| 0.000192 0.000056 0.009529 0.002030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.746008e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.6737206909 196 456 196 63 63 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:16,17,12,14,15,11,13,6,8,10,7,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s1s5;s7;s6;s4s11;s8;s10s13;s12;s14s16;s3;s11;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.996471 0.000000 5.346697 2.313645 0.000000 5.116614 7.144199 4.843571 0.000000 2.892269 4.222970 2.460650 4.324992 0.000000 3.417837 3.740691 2.829636 5.802962 1.482951 0.000000 4.158586 3.633407 1.401489 3.733823 1.447069 2.508691 0.000000 4.856763 2.446223 2.421832 6.546777 2.522224 1.441106 2.860720 0.000000 5.733304 1.271284 1.398516 6.169536 2.953847 2.557263 2.503088 1.479640 0.000000 1.841467 5.636404 3.700362 3.717958 1.431879 2.636199 2.397118 3.895234 4.372628 0.000000 4.620298 4.701649 2.396570 2.447166 2.522413 3.837963 1.412939 4.269261 3.733215 2.789468 0.000000 3.166890 4.881005 4.256151 6.792430 2.582048 1.430376 3.856155 2.434915 3.820925 3.210652 5.093797 0.000000 4.057366 6.014596 3.703426 1.389825 2.935283 4.413305 2.453475 5.197099 4.947448 2.448761 1.411885 5.422491 0.000000 5.776732 2.848840 3.699209 7.960328 3.836849 2.497065 4.277331 1.417871 2.458408 5.123360 5.683428 2.814178 6.603593 0.000000 2.691012 6.392004 4.196850 2.442038 2.509744 3.916166 2.796599 5.023497 5.187627 1.399922 2.429186 4.608824 1.424097 6.344308 0.000000 4.446551 5.081735 5.077639 8.150592 3.863946 2.478733 4.983884 2.804817 4.281879 4.614189 6.311979 1.406204 6.769499 2.422870 6.010467 0.000000 5.625909 4.250962 4.872363 8.682109 4.375163 2.893497 5.172549 2.452015 3.765757 5.429667 6.577973 2.459033 7.294705 1.402122 6.774826 1.416791 0.000000 6.225237 2.469310 1.024384 4.885560 3.382350 3.853924 2.094125 3.338236 2.050115 4.490789 2.552769 5.279652 3.962065 4.499591 4.744406 6.065739 5.758953 0.000000 5.716658 4.722039 2.596524 2.704022 3.499139 4.679391 2.171067 4.844407 3.993364 3.885921 1.096726 6.015611 2.180065 6.216582 3.432400 7.151989 7.255531 2.297446 0.000000 2.326901 5.862534 4.941696 6.661106 2.837185 2.189020 4.260936 3.435102 4.730812 2.945522 5.313233 1.087255 5.355284 3.900638 4.307077 2.143654 3.426487 5.958006 6.329160 0.000000 6.822006 2.451693 3.978989 8.579274 4.673291 3.463838 4.845874 2.151108 2.592647 6.033117 6.203227 3.908087 7.267164 1.094931 7.172765 3.434251 2.189279 4.588788 6.573872 4.994940 0.000000 2.721690 7.474977 5.290434 2.691272 3.481255 4.793384 3.889937 6.001345 6.259082 2.159136 3.428315 5.268512 2.189764 7.271961 1.093627 6.670687 7.573159 5.822942 4.350405 4.766429 8.151200 0.000000 4.733841 6.155466 6.148267 8.928542 4.740081 3.459108 5.961631 3.900664 5.377773 5.275054 7.241807 2.160462 7.569120 3.419616 6.669978 1.095938 2.181386 7.145200 8.132061 2.446175 4.352041 7.203232 0.000000 6.597726 4.902721 5.839364 9.774237 5.469931 3.988291 6.235787 3.447710 4.634434 6.508273 7.645869 3.450828 8.387568 2.176157 7.862300 2.188539 1.094814 6.671890 8.287519 4.324673 2.543001 8.642912 2.522775 0.000000 6.058850 7.194644 4.969181 1.015736 4.934181 6.375331 4.079640 6.940355 6.353595 4.545540 2.676256 7.482015 2.102051 8.356578 3.367997 8.797782 9.201686 4.798155 2.502077 7.456384 8.869366 3.704414 9.638624 10.282050 0.000000 5.143074 8.062834 5.750669 1.015730 4.914982 6.393859 4.550610 7.278492 7.034667 4.046284 3.366664 7.236855 2.099904 8.675381 2.654994 8.628493 9.287166 5.863338 3.715872 6.959493 9.363919 2.471336 9.321304 10.381846 1.742760 0.000000 C13H9ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:16,17,12,14,15,11,13,6,8,10,7,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s1s5;s7;s6;s4s11;s8;s10s13;s12;s14s16;s3;s11;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6311820 0.3530673 0.2264161 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= 7750 NPrTT= 39723 LenC2= 6996 LenP2D= 23403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.89D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1144.34869202310 -1143.57846497817 0.770227044937 -1144.24314046533 -0.664675487167 -1144.53906035905 -0.295919893714 -1144.63065565617 -0.091595297126 -1144.64194097074 -0.011285314567 -1144.64643593208 -0.004494961340 -1144.64706345028 -0.000627518198 -1144.64728105593 -0.000217605651 -1144.64730008128 -0.000019025354 -1144.64730988791 -0.000009806628 -1144.64728558005 0.000024307858 -1144.64728487762 0.000000702434 -1144.64728590827 -0.000001030652 -1144.64728588210 0.000000026176 -1144.64728596539 -0.000000083292 -1144.64728596927 -0.000000003877 -1144.64728596951 -0.000000000248 -1144.64728596955 -0.000000000039 -1144.64728596955 0.000000000000 -1144.64728597 20 1.139982989448e+03 -5.108658640605e+03 1.613354644496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 9.62D+02 2.16D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 1.48D+02 1.57D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 8.73D-01 1.41D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 8.08D-04 3.85D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 1.57D-07 3.81D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 1.75D-11 3.14D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 3.12D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 404 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.416 12.294 198.316 -0.025 0.029 63.780 602.093 0.160 441.184 -0.107 0.116 95.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1472.600S 2018-03-24T19:08:48.000+01:00 -100.71077 -18.73198 -14.04952 -14.03128 -10.00365 -9.98181 -9.97686 -9.97667 -9.93988 -9.93815 -9.92097 -9.92042 -9.91860 -9.91213 -9.90866 -9.90706 -9.90536 -9.19008 -7.01574 -7.00211 -7.00182 -0.95054 -0.87962 -0.86371 -0.81120 -0.78517 -0.75760 -0.71651 -0.69514 -0.68175 -0.66467 -0.60124 -0.58976 -0.58180 -0.54344 -0.51804 -0.51161 -0.49582 -0.47504 -0.45724 -0.44002 -0.42517 -0.40516 -0.40284 -0.39979 -0.39355 -0.38433 -0.37079 -0.36392 -0.35161 -0.34398 -0.33413 -0.31751 -0.31612 -0.30947 -0.30327 -0.26676 -0.26023 -0.23705 -0.22804 -0.20717 -0.20705 -0.18646 -0.07729 -0.06316 -0.04623 -0.03115 -0.00851 0.02332 0.03777 0.05679 0.07923 0.08384 0.10435 0.11628 0.13036 0.13586 0.14166 0.14553 0.16198 0.16753 0.18164 0.18519 0.19420 0.20383 0.21394 0.21428 0.21991 0.24507 0.24607 0.26283 0.26691 0.27539 0.27733 0.28626 0.29156 0.29681 0.30481 0.31140 0.31447 0.32598 0.32776 0.34447 0.35662 0.36547 0.36599 0.36749 0.36948 0.38322 0.39011 0.39254 0.39924 0.41278 0.41394 0.42179 0.42690 0.43048 0.43518 0.45749 0.46189 0.47387 0.49866 0.49875 0.51393 0.52704 0.53576 0.53787 0.55254 0.55265 0.59740 0.60404 0.61555 0.63061 0.63597 0.66013 0.66096 0.68019 0.68813 0.69418 0.71162 0.71886 0.78358 0.79474 0.80364 0.81290 0.82288 0.85127 0.87330 0.88353 0.89434 0.90713 0.92959 0.95505 0.96853 0.99023 1.00483 1.01507 1.03282 1.04711 1.07130 1.11495 1.12258 1.14212 1.16672 1.17110 1.19995 1.22128 1.26771 1.30438 1.32458 1.40080 1.42658 1.45368 1.47977 1.72238 5.87067 5.91061 5.97411 8.88278 22.23313 22.44279 22.50991 22.54193 22.57535 22.59275 22.61372 22.66518 22.68687 22.70341 22.73345 22.77309 22.78884 31.46916 31.50291 41.57740 217.79416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N N C C C C C C C C C C C C C H H H H H H H H H -0.072039 -0.265782 -0.457079 -0.701557 0.412395 0.335453 0.358645 0.092260 -0.025880 -0.299699 -0.679915 -0.368064 0.601500 -0.345406 -0.523551 -0.242934 -0.250071 0.332065 0.225794 0.249152 0.277049 0.253525 0.227444 0.234567 0.314398 0.317729 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C C C C C C C C -0.072039 -0.265782 -0.125014 -0.069430 0.412395 0.335453 0.358645 0.092260 -0.025880 -0.299699 -0.454121 -0.118912 0.601500 -0.068357 -0.270026 -0.015491 -0.015504 0.00000 -2.26495330e+00 6.18279780e-02 4.35607453e-03 2.86416149e+02 1.22937518e+01 1.98315971e+02 -2.50719815e-02 2.94362414e-02 6.37800603e+01 -3.4422 0.0018 0.0018 0.0023 6.3700 9.3867 25.1821 74.9703 124.0442 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9392 74.9477 124.0406 169.1036 201.8261 202.1044 231.0183 245.6265 277.5642 320.8665 349.2685 379.8356 386.5739 410.0564 418.9986 423.6142 484.2439 492.5161 517.6650 558.9492 560.9993 615.5767 620.8150 650.4419 684.3013 717.9261 718.2733 739.4335 770.2445 785.1275 795.8455 831.7573 860.6281 866.9295 894.3354 981.2828 982.8551 1005.8685 1008.2577 1044.7623 1060.2710 1084.0921 1144.9670 1165.2580 1187.3369 1225.6151 1264.3861 1295.0184 1323.3616 1332.7098 1378.4335 1383.4911 1399.5862 1436.3444 1464.6074 1476.3580 1517.4710 1553.6559 1574.2538 1612.4987 1630.3063 1641.9057 1651.2381 3124.8485 3133.2073 3149.8385 3160.9109 3167.8794 3232.8018 3516.6881 3566.3651 3705.5797 8.0616 4.5576 6.0621 5.0658 7.1677 5.1668 6.2773 4.6232 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