Gaussian 09 GINC-KIMIK2075 CBGUSER 000270420 EM64L-G09RevD.01 17-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 223.5941999999999 0 1 AuxInfo=1/0/N:13,11,12,8,9,15,16,10,14,5,6,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s6;s5;s5;s6;s8;s9;s11s12;s1s10;s14;s4s15;s3;s8;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7035.inp" -scrdir="/scratch/" chk=000270420.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 000270420 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 35 16 14 14 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 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 14 7 5 7 17 6 16 8 9 7 10 11 18 12 19 14 20 13 21 13 22 23 15 16 24 25 1.7157 1.2186 1.4342 1.3956 1.0304 1.3621 1.3549 1.4045 1.4116 1.5213 1.4036 1.3964 1.0952 1.3945 1.0872 1.399 1.096 1.3979 1.0904 1.3994 1.0898 1.0873 1.3951 1.4078 1.0897 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 3 3 8 4 4 7 2 2 3 5 5 11 5 5 12 6 6 14 8 8 13 9 9 13 11 11 12 1 1 10 14 14 16 4 4 15 3 3 3 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 7 17 17 16 8 9 9 7 10 10 3 6 6 11 18 18 12 19 19 14 20 20 13 21 21 13 22 22 12 23 23 10 15 15 16 24 24 15 25 25 125.734 115.9074 118.3586 118.2233 122.6889 116.8548 120.4563 118.9589 123.0073 118.0338 124.023 120.1255 115.8516 119.2145 120.6074 120.1781 119.2904 120.8706 119.8391 117.3938 120.4456 122.1606 120.7536 119.3099 119.9366 120.5659 119.559 119.8752 119.7194 120.1809 120.0997 119.4194 119.6677 120.913 117.6529 121.3872 120.9599 122.8097 116.1514 121.0389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 17 5 5 17 17 16 16 6 6 3 3 9 9 3 3 8 8 4 4 10 10 4 4 7 7 5 5 18 18 5 5 19 19 6 6 20 20 8 8 21 21 9 9 22 22 1 1 10 10 14 14 24 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 5 7 7 7 7 6 6 16 16 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 9 8 9 2 6 2 6 7 10 15 25 11 18 11 18 12 19 12 19 2 3 2 3 14 20 14 20 13 21 13 21 13 22 13 22 1 15 1 15 12 23 12 23 11 23 11 23 16 24 16 24 4 25 4 25 0.0751 -179.9285 -179.9081 0.0883 0.0037 -179.9961 179.9865 -0.0132 179.9953 -0.0024 0.0002 179.999 179.9907 -0.0151 -0.0055 179.9887 -179.9917 0.0107 0.0048 -179.9928 -179.947 0.0527 0.0508 -179.9495 0.0025 -179.9978 -179.9953 0.0045 0.0022 -179.9973 -179.992 0.0084 -0.0008 179.9999 179.9968 -0.0024 -179.9998 -0.0003 0.0004 179.9999 0.0018 -179.9986 -179.9987 0.001 -0.0025 179.9979 179.9968 -0.0029 179.9978 -0.003 -0.0016 179.9975 0.0018 -179.997 -179.9974 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6060 LenP2D= 20155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.20D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.01158 0.01239 0.01482 0.01538 0.01750 0.01763 0.01994 0.02046 0.02050 0.02066 0.02077 0.02081 0.02087 0.02106 0.02106 0.02109 0.02119 0.02127 0.02130 0.02134 0.02202 0.13541 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16039 0.19994 0.21999 0.22005 0.22335 0.22891 0.23574 0.24324 0.24729 0.24992 0.25000 0.25491 0.28703 0.30573 0.33814 0.33912 0.34183 0.34769 0.34832 0.34851 0.35124 0.35143 0.36368 0.40876 0.41217 0.41417 0.42509 0.43413 0.43747 0.44782 0.45065 0.45644 0.45924 0.45971 0.47826 0.50010 0.52832 0.53366 0.89004 RFO step: Lambda=-7.42688215D-06. 1 2 3 0.00219499 0.00000322 0.00000000 0.00000155 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.42303 2.40205 2.67779 2.61097 1.95102 2.58839 2.57017 2.68637 2.68828 2.86614 2.67060 2.66758 2.06329 2.66183 2.07440 2.65716 2.06567 2.67220 2.07098 2.67551 2.07056 2.06985 2.66602 2.67403 2.06538 2.06856 2.25191 2.06862 1.96265 2.05398 2.14376 2.04873 2.09069 2.05130 2.15561 2.07628 2.21288 2.11794 1.95236 2.08102 2.08465 2.11751 2.09847 2.08969 2.09502 2.04847 2.07909 2.15563 2.11508 2.07566 2.09245 2.09886 2.08642 2.09791 2.08224 2.10160 2.09935 2.09148 2.08798 2.10373 2.05315 2.12222 2.10782 2.15143 2.03452 2.09724 0.00036 -3.14125 -3.14141 0.00016 0.00007 3.14155 -3.14135 0.00014 3.14156 0.00005 -0.00001 -3.14159 3.14157 -0.00005 0.00001 3.14157 -3.14155 0.00007 0.00002 -3.14154 -3.14152 0.00017 -0.00001 -3.14150 -0.00006 3.14156 -3.14157 0.00005 -0.00002 -3.14159 -3.14159 0.00003 -0.00002 3.14159 3.14154 -0.00003 -3.14157 0.00002 0.00000 3.14159 0.00002 -3.14158 3.14158 -0.00001 0.00001 -3.14158 3.14158 -0.00001 -3.14158 -0.00001 0.00002 3.14158 -0.00003 3.14156 3.14159 -0.00001 0.00036 -0.00050 0.00018 -0.00007 0.00017 0.00011 -0.00013 0.00010 -0.00023 -0.00029 0.00021 -0.00036 0.00003 -0.00003 -0.00023 -0.00043 -0.00015 -0.00009 -0.00010 -0.00041 -0.00009 -0.00011 -0.00054 0.00026 -0.00021 0.00009 -0.00028 0.00000 0.00029 0.00034 -0.00022 0.00020 0.00002 -0.00007 -0.00021 0.00028 -0.00021 -0.00023 0.00044 -0.00001 -0.00013 0.00014 -0.00011 0.00004 0.00007 -0.00035 0.00000 0.00035 -0.00003 0.00009 -0.00007 0.00007 0.00002 -0.00008 0.00006 -0.00002 -0.00004 -0.00032 -0.00042 0.00074 -0.00027 0.00014 0.00013 -0.00024 0.00005 0.00019 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00026 -0.00010 0.00006 0.00037 -0.00016 -0.00016 0.00016 -0.00039 -0.00086 -0.00014 -0.00045 -0.00006 -0.00041 -0.00018 -0.00073 0.00010 -0.00042 -0.00010 -0.00039 -0.00014 -0.00015 -0.00058 -0.00005 -0.00013 0.00005 0.00089 0.00017 -0.00106 -0.00011 0.00032 -0.00019 -0.00013 -0.00063 0.00030 0.00033 0.00076 -0.00117 0.00041 0.00001 -0.00025 0.00023 0.00002 -0.00013 0.00012 -0.00065 -0.00007 0.00072 -0.00003 0.00008 -0.00005 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00002 -0.00040 -0.00050 0.00090 -0.00043 0.00026 0.00017 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 -0.00008 -0.00007 0.00002 0.00000 0.00007 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00169 -0.00023 0.00039 -0.00034 0.00026 0.00043 -0.00010 0.00036 -0.00024 -0.00065 0.00070 -0.00049 0.00011 0.00030 -0.00052 -0.00061 -0.00059 0.00013 -0.00021 -0.00067 -0.00014 -0.00018 -0.00088 0.00076 -0.00059 0.00023 -0.00163 -0.00009 0.00172 0.00183 -0.00121 0.00103 0.00018 -0.00017 -0.00093 0.00110 -0.00110 -0.00026 0.00136 0.00000 -0.00092 0.00092 -0.00041 0.00010 0.00031 -0.00143 -0.00046 0.00189 -0.00014 0.00057 -0.00043 0.00023 0.00023 -0.00046 0.00014 0.00003 -0.00017 -0.00116 -0.00160 0.00275 -0.00116 0.00059 0.00057 -0.00106 0.00010 0.00096 -0.00032 -0.00034 0.00008 0.00006 -0.00038 0.00020 -0.00075 -0.00017 0.00009 -0.00013 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00044 -0.00098 -0.00023 -0.00077 0.00015 0.00010 -0.00007 -0.00012 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00005 0.00002 -0.00005 -0.00006 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00005 0.00001 -0.00004 0.00001 0.00006 0.00006 0.00001 0.00000 0.00253 0.00003 0.00030 -0.00027 0.00062 0.00026 -0.00027 0.00052 -0.00063 -0.00150 0.00057 -0.00095 0.00005 -0.00011 -0.00069 -0.00134 -0.00049 -0.00029 -0.00031 -0.00105 -0.00028 -0.00033 -0.00146 0.00072 -0.00071 0.00028 -0.00074 0.00008 0.00066 0.00172 -0.00089 0.00084 0.00005 -0.00080 -0.00064 0.00144 -0.00034 -0.00144 0.00178 0.00001 -0.00117 0.00116 -0.00039 -0.00004 0.00043 -0.00208 -0.00053 0.00261 -0.00017 0.00065 -0.00049 0.00029 0.00018 -0.00047 0.00021 -0.00002 -0.00019 -0.00156 -0.00210 0.00365 -0.00159 0.00085 0.00073 -0.00107 0.00013 0.00094 -0.00035 -0.00037 0.00000 -0.00002 -0.00036 0.00020 -0.00069 -0.00013 0.00009 -0.00012 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00042 -0.00094 -0.00022 -0.00074 0.00014 0.00010 -0.00007 -0.00011 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00005 0.00002 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00006 0.00005 0.00000 0.00000 3.42556 2.40208 2.67809 2.61070 1.95164 2.58865 2.56991 2.68689 2.68765 2.86464 2.67117 2.66664 2.06333 2.66172 2.07371 2.65581 2.06518 2.67191 2.07067 2.67446 2.07028 2.06952 2.66456 2.67474 2.06467 2.06884 2.25117 2.06870 1.96331 2.05571 2.14287 2.04957 2.09074 2.05050 2.15497 2.07772 2.21254 2.11651 1.95413 2.08103 2.08349 2.11866 2.09808 2.08966 2.09545 2.04639 2.07856 2.15824 2.11492 2.07631 2.09196 2.09915 2.08660 2.09744 2.08245 2.10158 2.09916 2.08992 2.08589 2.10738 2.05156 2.12307 2.10855 2.15036 2.03465 2.09818 0.00001 3.14157 -3.14141 0.00014 -0.00028 -3.14143 3.14115 0.00001 -3.14154 -0.00007 0.00002 -3.14156 3.14156 -0.00004 0.00001 3.14159 -3.14156 0.00004 0.00000 3.14159 3.14125 -0.00077 -0.00022 3.14095 0.00008 -3.14153 3.14154 -0.00007 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14158 3.14159 -0.00001 3.14156 -0.00003 -0.00001 3.14158 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 3.14157 0.00000 -0.00002 -3.14159 0.00003 -3.14157 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000742 0.000177 0.006371 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.649102e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 14 7 5 7 17 6 16 8 9 7 10 11 18 12 19 14 20 13 21 13 22 23 15 16 24 25 1.8114 1.2711 1.417 1.3817 1.0324 1.3697 1.3601 1.4216 1.4226 1.5167 1.4132 1.4116 1.0918 1.4086 1.0977 1.4061 1.0931 1.4141 1.0959 1.4158 1.0957 1.0953 1.4108 1.415 1.093 1.0946 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001 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 5 5 7 6 3 3 8 4 4 7 2 2 3 5 5 11 5 5 12 6 6 14 8 8 13 9 9 13 11 11 12 1 1 10 14 14 16 4 4 15 3 3 3 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 7 17 17 16 8 9 9 7 10 10 3 6 6 11 18 18 12 19 19 14 20 20 13 21 21 13 22 22 12 23 23 10 15 15 16 24 24 15 25 25 129.0251 118.5234 112.4515 117.6846 122.8285 117.3838 119.7878 117.5306 123.5073 118.9621 126.7889 121.3492 111.8618 119.2339 119.4418 121.3243 120.2337 119.7307 120.0356 117.3685 119.123 123.5084 121.1853 118.9264 119.8883 120.2556 119.5433 120.2011 119.3037 120.4125 120.2837 119.8328 119.6325 120.5347 117.6369 121.5941 120.769 123.2679 116.5691 120.1629 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 7 7 17 17 5 5 17 17 16 16 6 6 3 3 9 9 3 3 8 8 4 4 10 10 4 4 7 7 5 5 18 18 5 5 19 19 6 6 20 20 8 8 21 21 9 9 22 22 1 1 10 10 14 14 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 5 7 7 7 7 6 6 16 16 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 8 9 8 9 2 6 2 6 7 10 15 25 11 18 11 18 12 19 12 19 2 3 2 3 14 20 14 20 13 21 13 21 13 22 13 22 1 15 1 15 12 23 12 23 11 23 11 23 16 24 16 24 4 25 4 0.0208 180.0195 -179.9898 0.009 0.0041 -180.0022 180.0141 0.0078 -180.0018 0.0028 -0.0003 -179.9999 179.999 -0.0026 0.0003 179.9987 -179.9977 0.0041 0.001 180.0028 180.004 0.0099 -0.0005 180.0055 -0.0033 -180.002 180.0014 0.0027 -0.0013 180.0001 -179.9996 0.0017 -0.0014 179.9998 179.9968 -0.002 180.0013 0.0013 -0.0001 179.9999 0.0009 180.0007 179.9996 -0.0006 0.0004 -179.9994 -180.0008 -0.0006 180.0009 -0.0005 0.0009 -180.0005 -0.0015 -180.0019 -180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 AuxInfo=1/0/N:13,11,12,8,9,15,16,10,14,5,6,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s6;s5;s5;s6;s8;s9;s11s12;s1s10;s14;s4s15;s3;s8;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.314896 0.000000 6.418363 2.309896 0.000000 4.506801 3.583420 2.790075 0.000000 7.711560 2.919084 1.434197 4.213693 0.000000 3.981130 2.379091 2.472558 1.362099 3.848025 0.000000 5.200196 1.218561 1.395587 2.485211 2.518428 1.521301 0.000000 8.062782 2.808075 2.491047 5.203030 1.404498 4.517186 3.008191 0.000000 8.840470 4.310144 2.424571 4.903952 1.411585 4.876004 3.749249 2.444389 0.000000 2.694210 2.798713 3.742449 2.430744 5.017352 1.403641 2.508341 5.427907 6.166930 0.000000 9.441658 4.150881 3.750713 6.523405 2.416002 5.904670 4.401771 1.396407 2.801564 6.820137 0.000000 10.106115 5.273548 3.707489 6.289204 2.421404 6.180038 4.932460 2.805734 1.394480 7.415064 2.419086 0.000000 10.380916 5.216586 4.229752 6.991458 2.796831 6.619600 5.201721 2.429070 2.426433 7.702278 1.397892 1.399391 0.000000 1.715698 4.194911 4.867203 2.791103 6.229198 2.394652 3.783149 6.766235 7.264349 1.398986 8.162422 8.574688 8.975722 0.000000 2.694310 5.003105 5.055003 2.425858 6.485409 2.761948 4.283226 7.271065 7.304429 2.430784 8.651315 8.678053 9.282092 1.395077 0.000000 3.986440 4.707986 4.144976 1.354948 5.566742 2.331689 3.725582 6.545498 6.200457 2.767545 7.875247 7.592954 8.338112 2.398130 1.407765 0.000000 6.542196 3.203495 1.030401 2.364696 2.099999 2.589962 2.091763 3.381203 2.543879 3.984511 4.515884 3.934826 4.742359 4.883442 4.780140 3.658462 0.000000 7.406177 2.097212 2.749434 5.150055 2.176777 4.216136 2.717415 1.095177 3.439861 4.880290 2.164926 3.900903 3.420389 6.267619 6.960589 6.434272 3.762588 0.000000 8.846961 4.837005 2.640104 4.601428 2.179299 4.876806 4.035440 3.433014 1.087168 6.250849 3.888707 2.152943 3.408910 7.193484 7.025794 5.798356 2.310045 4.344009 0.000000 2.881390 2.485838 4.083162 3.413429 5.165353 2.174964 2.703452 5.286556 6.448924 1.095994 6.636685 7.585209 7.672678 2.188762 3.435039 3.862952 4.560151 4.550503 6.706178 0.000000 9.883552 4.577912 4.637212 7.349171 3.402858 6.590516 5.069219 2.151635 3.891919 7.353393 1.090356 3.407899 2.159688 8.733602 9.352394 8.686167 5.482694 2.480709 4.979059 7.018458 0.000000 10.992506 6.309152 4.575392 6.976980 3.409809 7.026511 5.875830 3.895512 2.152108 8.316691 3.406707 1.089781 2.159905 9.411728 9.397354 8.227306 4.617465 4.990677 2.473032 8.561206 4.308018 0.000000 11.434801 6.220668 5.316928 8.074996 3.884122 7.701886 6.271496 3.412808 3.410018 8.764714 2.159752 2.160238 1.087292 10.050762 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22.63339 22.64253 22.68602 22.72605 22.78919 31.50498 31.51967 41.55487 217.76698 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 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0.00041 0.06335 0.50764 -0.00186 0.07287 -0.00069 -0.35478 1.01013 -0.21944 -0.41588 0.00056 -0.00075 0.80924 -1.77230 0.19730 1.05321 -1.76655 -0.01554 0.65200 1.29116 -1.20620 -0.48628 0.15393 -0.87910 -0.20186 0.00206 0.09764 -0.00069 -0.06191 -1.03430 0.40647 0.59632 0.88902 -0.00155 -1.23539 -0.04360 0.67636 0.45598 0.49474 -0.01983 -0.15347 -0.11061 0.54675 -0.04756 -0.62807 1.12833 -0.91043 -0.97048 -0.80153 0.11374 -2.39099 1.29548 0.55813 0.16638 -1.33761 -1.10529 2.02960 0.01837 -0.35715 -2.20836 -0.49604 0.12198 -0.00001 -0.05292 -0.09272 -0.13995 -0.07535 0.01193 -0.02933 -0.10535 -0.01162 0.00139 -0.03041 -0.04229 0.00218 -0.01389 -0.02418 -0.00295 -0.05331 -0.07926 0.01818 -0.03124 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74382 1.22403 0.97455 1.00958 1.09147 0.92297 1.79119 1.79567 1.80197 0.22760 0.22725 0.22745 0.78388 0.84061 0.91275 0.67730 0.77496 0.94871 1.13241 0.85927 0.96843 0.84106 1.32231 1.07162 1.02720 0.43195 0.19916 0.37611 1.15914 0.83110 0.82213 0.76607 0.96356 1.00271 1.14780 0.12898 0.18021 0.47447 1.15969 0.83038 0.88188 0.74789 1.08262 1.02150 0.83921 0.14457 0.05074 0.29187 1.17439 0.81407 0.76735 0.29559 0.80884 0.95900 0.80776 -0.11462 -0.20492 0.20194 1.17441 0.81384 0.76881 0.43486 0.92725 0.87310 0.77246 0.03426 -0.00433 0.22680 1.17444 0.81399 0.78973 0.21725 0.90031 0.86412 0.76115 0.09478 0.05798 0.15380 1.17432 0.81407 0.75219 0.54187 0.94455 0.93216 0.76387 0.03609 0.14238 0.23409 1.17431 0.81409 0.74856 0.53786 0.92701 0.92348 0.79260 0.11988 0.16436 0.25958 1.17433 0.81397 0.75265 0.52799 0.90135 0.97413 0.75700 -0.08384 0.20733 0.19882 1.17439 0.81408 0.75589 0.52532 0.92643 0.94317 0.74963 -0.01466 0.11060 0.24420 1.17439 0.81413 0.75723 0.50100 0.92591 0.93776 0.75716 0.02062 0.06919 0.24023 1.17437 0.81416 0.75465 0.51503 0.94397 0.91488 0.76703 0.15303 -0.02681 0.24575 1.17439 0.81395 0.75918 0.58576 0.87783 0.90941 0.80921 -0.04621 -0.04774 0.25040 1.17435 0.81406 0.75535 0.50221 0.95467 0.90498 0.77165 0.14936 -0.09814 0.22335 1.17442 0.81414 0.77074 0.49034 0.87085 0.96524 0.74959 0.13632 0.16658 0.21439 0.48198 0.18003 0.50368 0.18690 0.51948 0.24704 0.50145 0.19689 0.51841 0.25064 0.51887 0.25220 0.51950 0.24813 0.51054 0.22970 0.51412 0.23581 1.1826 -2.9574 0.0039 3.1851 -83.1186 -93.3471 -103.6670 -4.7975 0.0034 -0.0174 10.2589 0.0305 -10.2894 -4.7975 0.0034 -0.0174 -118.2367 -40.4180 0.5255 -36.1401 -38.6912 0.1528 -22.5878 -5.7125 0.1790 0.0807 -6632.3051 -847.9987 -109.9860 -278.0686 -0.4316 -146.1969 0.3341 -0.7631 0.5123 -1198.7025 -1305.5957 -182.3973 -0.2472 -0.1581 -34.9200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:13,11,12,8,9,15,16,10,14,5,6,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s6;s5;s5;s6;s8;s9;s11s12;s1s10;s14;s4s15;s3;s8;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.469545 0.000000 6.470179 2.372395 0.000000 4.629159 3.632231 2.665163 0.000000 7.807328 3.036274 1.417028 4.047494 0.000000 4.090433 2.433534 2.402089 1.369718 3.788214 0.000000 5.313793 1.271112 1.381666 2.469208 2.526370 1.516698 0.000000 8.296555 2.962458 2.492576 5.124989 1.421566 4.542577 3.060076 0.000000 8.869091 4.433163 2.426120 4.668496 1.422579 4.779596 3.756439 2.460464 0.000000 2.791483 2.866301 3.703824 2.451636 5.018564 1.413221 2.524559 5.540810 6.122712 0.000000 9.704592 4.324741 3.762771 6.427477 2.444096 5.935141 4.466644 1.411625 2.817693 6.952361 0.000000 10.195076 5.434736 3.724938 6.074681 2.454747 6.119363 4.969721 2.838106 1.408580 7.422482 2.442113 0.000000 10.578588 5.399306 4.254023 6.841255 2.838267 6.615928 5.264899 2.461606 2.449148 7.789057 1.414069 1.415820 0.000000 1.811387 4.269351 4.809585 2.817786 6.194605 2.408599 3.800156 6.857120 7.160645 1.406106 8.265977 8.518413 9.015052 0.000000 2.792585 5.076311 4.962507 2.442044 6.378371 2.772838 4.289448 7.285189 7.104439 2.446057 8.657206 8.507548 9.209097 1.410798 0.000000 4.095871 4.765118 4.024884 1.360076 5.399871 2.336017 3.715302 6.481545 5.936972 2.781896 7.787444 7.345146 8.174387 2.417589 1.415035 0.000000 6.422727 3.213513 1.032435 2.080915 2.114497 2.384243 2.016054 3.406337 2.588948 3.795448 4.558203 3.993978 4.804950 4.656837 4.515630 3.378173 0.000000 7.709832 2.242803 2.736990 5.131423 2.176887 4.283358 2.771924 1.091844 3.446488 5.048206 2.188005 3.929893 3.455729 6.428453 7.053780 6.445125 3.759488 0.000000 8.767837 4.929793 2.636430 4.297782 2.185772 4.722127 4.014648 3.453799 1.097725 6.126417 3.915416 2.176464 3.443772 6.992819 6.723705 5.443302 2.346755 4.350783 0.000000 2.984548 2.526362 4.055725 3.419766 5.208431 2.166967 2.705367 5.448660 6.460315 1.093106 6.835604 7.661998 7.832277 2.206597 3.457641 3.873232 4.396391 4.765638 6.637900 0.000000 10.218589 4.752185 4.652050 7.290564 3.433217 6.654712 5.145427 2.165702 3.913602 7.535570 1.095917 3.436932 2.178323 8.898335 9.417696 8.646522 5.524288 2.509473 5.011323 7.272783 0.000000 11.032294 6.468000 4.594545 6.726765 3.444638 6.941864 5.906836 3.933784 2.169482 8.291961 3.438543 1.095693 2.183075 9.308716 9.167700 7.923658 4.679302 5.025548 2.498300 8.611921 4.347569 0.000000 11.656180 6.414109 5.349245 7.928191 3.933580 7.709081 6.344772 3.452451 3.442060 8.869240 2.183446 2.183647 1.095316 10.105917 10.302766 9.255880 5.880996 4.360937 4.348987 8.879391 2.514656 2.519343 0.000000 2.950051 6.155241 6.015347 3.422086 7.426683 3.865367 5.381784 8.367557 8.084217 3.444773 9.732467 9.492161 10.246917 2.191011 1.092953 2.186150 5.501162 8.146732 7.627642 4.381126 10.505383 10.102290 11.337929 0.000000 4.972657 5.699489 4.603465 2.092805 5.886389 3.314380 4.561666 7.096041 6.183806 3.876205 8.324200 7.568807 8.543484 3.418354 2.181082 1.094635 3.777648 7.196699 5.515406 4.966894 9.252809 8.011119 9.597415 2.524188 0.000000 1.6049594 0.1801944 0.1620054 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 7021 NPrTT= 35873 LenC2= 6057 LenP2D= 20111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.90D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1106.27119802964 -1106.22489323658 0.046304793054 -1106.43462163084 -0.209728394255 -1106.41991161343 0.014710017404 -1106.52799740965 -0.108085796217 -1106.54367118814 -0.015673778490 -1106.54477192051 -0.001100732375 -1106.54511711875 -0.000345198241 -1106.54513988442 -0.000022765663 -1106.54514164339 -0.000001758973 -1106.54520861971 -0.000066976319 -1106.54520878311 -0.000000163399 -1106.54520873599 0.000000047118 -1106.54520885727 -0.000000121285 -1106.54520886160 -0.000000004325 -1106.54520886183 -0.000000000227 -1106.54520886186 -0.000000000029 -1106.54520886188 -0.000000000021 -1106.54520886 18 1.102747360804e+03 -4.694407555378e+03 1.437372872515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.65252801e-01 -1.16354821e+00 1.54432877e-03 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.036564820 0.029005956 0.000004601 -0.007095492 0.072977662 -0.000082033 -0.002687385 -0.001488903 -0.000009794 -0.009358496 -0.005924272 0.000008499 0.021553397 -0.008663018 0.000025699 -0.009399594 -0.003878614 0.000004788 0.007963348 -0.068576230 0.000077310 0.006004052 0.015990803 -0.000038024 0.002110289 -0.000314311 -0.000004938 -0.002513816 0.007207807 -0.000005639 -0.004382460 0.006892465 -0.000017423 -0.006391490 -0.009409561 0.000022164 -0.011238751 0.002316327 -0.000008053 -0.023183785 -0.012448750 -0.000004437 0.002007952 -0.011834989 0.000002715 -0.001100402 -0.006468002 0.000002429 0.006567859 0.005672271 0.000002837 -0.001349262 -0.004495938 0.000008382 0.003602212 -0.005604234 0.000013564 -0.001394335 -0.002484723 -0.000002747 -0.001073054 0.003345989 -0.000008053 -0.002438979 -0.003291117 0.000008058 -0.005558975 0.000514880 -0.000000442 0.002010848 -0.001027724 0.000002490 0.000781500 0.001986226 -0.000001953 0.072977662 0.014084230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1106.55731714871 -1106.55752365750 -0.000206508788 -1106.55744922089 0.000074436605 -1106.55753868899 -0.000089468099 -1106.55754375016 -0.000005061172 -1106.55769686386 -0.000153113694 -1106.55769674139 0.000000122468 -1106.55769695574 -0.000000214355 -1106.55769707478 -0.000000119038 -1106.55769711507 -0.000000040288 -1106.55769711754 -0.000000002467 -1106.55769711760 -0.000000000066 -1106.55769711762 -0.000000000017 -1106.55769712 13 1.102115978926e+03 -4.675197705798e+03 1.428082218957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728308 -18.748293 -14.044937 -14.035733 -10.015966 -10.004401 -9.977944 -9.972744 -9.958006 -9.952706 -9.947372 -9.912969 -9.911664 -9.907955 -9.906274 -9.902200 -9.207282 -7.033182 -7.019436 -7.018663 -0.960626 -0.904293 -0.869847 -0.822910 -0.774642 -0.736883 -0.736021 -0.685504 -0.679010 -0.623505 -0.596549 -0.575228 -0.559662 -0.517634 -0.502340 -0.484886 -0.476623 -0.457934 -0.438187 -0.424859 -0.412070 -0.399743 -0.395654 -0.386931 -0.380782 -0.378845 -0.373390 -0.354033 -0.338121 -0.326513 -0.321966 -0.306285 -0.291624 -0.279280 -0.265075 -0.263427 -0.253710 -0.229192 -0.215396 -0.200011 -0.107907 -0.087343 -0.040215 -0.038893 -0.036449 0.002242 0.070748 0.080497 0.094036 0.099901 0.104398 0.117659 0.129694 0.131440 0.135771 0.143026 0.155214 0.162126 0.173406 0.180871 0.190105 0.211826 0.224242 0.231872 0.239313 0.255108 0.262171 0.266606 0.266954 0.277231 0.285552 0.290695 0.296921 0.305493 0.310032 0.325389 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22400 0.97488 1.00988 1.09302 0.92655 1.78842 1.79670 1.80216 0.22827 0.22757 0.22772 0.74275 0.84872 0.91181 0.67529 0.83238 0.96571 1.13252 0.85919 0.97310 0.86264 1.31827 1.02928 1.02813 0.44765 0.21841 0.38845 1.15912 0.83109 0.82384 0.75643 0.97477 1.01675 1.13501 0.11631 0.17975 0.46436 1.15970 0.83038 0.88047 0.76126 1.09463 0.99893 0.84557 0.19248 0.02374 0.29934 1.17439 0.81412 0.76669 0.30105 0.81016 0.95598 0.80547 -0.10949 -0.20573 0.20206 1.17442 0.81386 0.76912 0.43693 0.93057 0.86551 0.76985 0.03210 -0.04153 0.22756 1.17448 0.81403 0.78682 0.22841 0.89033 0.85793 0.75785 0.11567 0.05724 0.16733 1.17436 0.81409 0.75258 0.55131 0.93197 0.93016 0.76135 0.04079 0.15221 0.23723 1.17435 0.81411 0.74818 0.55103 0.92224 0.91480 0.78726 0.11885 0.15155 0.26137 1.17435 0.81399 0.75459 0.53100 0.89443 0.97733 0.75265 -0.08390 0.20449 0.19890 1.17442 0.81412 0.75602 0.53398 0.91829 0.93648 0.74654 -0.00632 0.09366 0.24729 1.17442 0.81416 0.75694 0.51441 0.91680 0.93308 0.75315 0.01130 0.07758 0.24362 1.17441 0.81419 0.75445 0.53012 0.93792 0.90590 0.76156 0.14927 -0.02398 0.24919 1.17453 0.81396 0.75514 0.62892 0.83411 0.89942 0.79555 -0.04605 -0.04828 0.24803 1.17438 0.81409 0.75644 0.51402 0.95025 0.90063 0.76725 0.13658 -0.09245 0.22658 1.17443 0.81415 0.77160 0.48809 0.86995 0.96270 0.74935 0.13753 0.16748 0.21475 0.47651 0.17231 0.50624 0.18879 0.51506 0.25725 0.50138 0.19253 0.51557 0.25698 0.51582 0.25763 0.51554 0.25519 0.50828 0.23062 0.51493 0.23126 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 Cl O N N C C C C C C C C C C C C H H H H H H H H H -0.019683 -0.257626 -0.457430 -0.086498 0.485312 0.021601 0.149918 -0.346051 -0.443741 -0.217830 -0.214481 -0.195453 -0.253029 -0.055311 -0.147770 -0.350030 0.351176 0.304967 0.227696 0.306091 0.227445 0.226551 0.229270 0.261097 0.253809 0.00000 3.59662022e-01 -1.42801546e+00 2.06386365e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9142 -3.6297 0.0052 3.7430 -84.8138 -94.2790 -104.1815 -6.1991 0.0097 -0.0116 9.6110 0.1457 -9.7567 -6.1991 0.0097 -0.0116 -145.9303 -48.7948 0.5848 -35.0803 -40.8994 0.1901 -24.4295 -6.3114 0.2145 0.0339 -6783.8597 -865.5759 -111.0350 -276.4031 0.0084 -144.3162 0.4858 -0.5508 0.6403 -1204.6699 -1324.0786 -184.8398 -0.1678 -0.0528 -32.8193 0 -1106.5576971 9.942E-9 3.483E-4 7.1455522,0.1083499,-7.253902,-4.6088532,0.0072188,-0.0085997 C01 [X(C12H9Cl1N2O1)] 0.359662 -1.4280155 0.0020639 @ 0.000312282 0.000174728 -0.000000372 0.000068438 -0.000492974 -0.000007102 0.000297386 0.000305052 0.000006003 0.000412203 0.000074268 0.000006161 -0.000304118 -0.000338812 0.000000022 -0.000510943 0.000456747 -0.000012366 0.000019594 -0.000016841 0.000013571 -0.000490811 0.000193040 0.000001279 0.000169935 -0.000094769 0.000000075 0.001028661 0.000668811 0.000002460 0.000322918 0.000022942 -0.000001866 -0.000140132 0.000364176 0.000000481 0.000126204 -0.000288912 0.000000321 -0.001532272 -0.001176133 0.000001361 0.000951547 0.000641614 -0.000002371 -0.000372520 -0.000234982 0.000001002 -0.000079476 -0.000207993 -0.000007672 0.000123992 -0.000046432 -0.000000264 -0.000084753 0.000209945 -0.000001815 -0.000149835 -0.000175972 0.000000125 -0.000026179 -0.000121705 0.000000376 0.000006803 0.000099128 -0.000000302 0.000106475 -0.000018952 0.000000157 -0.000190825 0.000093659 0.000000180 -0.000064574 -0.000089635 0.000000556 223.5941999999999 AuxInfo=1/0/N:13,11,12,8,9,15,16,10,14,5,6,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s6;s5;s5;s6;s8;s9;s11s12;s1s10;s14;s4s15;s3;s8;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000270420 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:13,11,12,8,9,15,16,10,14,5,6,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s6;s5;s5;s6;s8;s9;s11s12;s1s10;s14;s4s15;s3;s8;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7514.inp" -scrdir="/scratch/" chk=000270420-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 000270420 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 35 16 14 14 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 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001558 0.000347 0.006048 0.002659 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.803893e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1038.4418108096 186 432 186 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:13,11,12,8,9,15,16,10,14,5,6,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s6;s5;s5;s6;s8;s9;s11s12;s1s10;s14;s4s15;s3;s8;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.469545 0.000000 6.470178 2.372395 0.000000 4.629158 3.632232 2.665163 0.000000 7.807327 3.036273 1.417028 4.047494 0.000000 4.090432 2.433535 2.402089 1.369718 3.788214 0.000000 5.313793 1.271112 1.381666 2.469209 2.526369 1.516699 0.000000 8.296555 2.962457 2.492577 5.124989 1.421567 4.542577 3.060076 0.000000 8.869091 4.433163 2.426120 4.668497 1.422579 4.779597 3.756439 2.460464 0.000000 2.791483 2.866301 3.703823 2.451635 5.018563 1.413220 2.524559 5.540809 6.122711 0.000000 9.704591 4.324741 3.762771 6.427478 2.444096 5.935142 4.466644 1.411625 2.817692 6.952361 0.000000 10.195076 5.434736 3.724939 6.074682 2.454748 6.119364 4.969721 2.838106 1.408580 7.422482 2.442113 0.000000 10.578588 5.399306 4.254023 6.841256 2.838268 6.615929 5.264899 2.461607 2.449148 7.789057 1.414069 1.415820 0.000000 1.811387 4.269352 4.809585 2.817786 6.194605 2.408599 3.800156 6.857120 7.160646 1.406106 8.265977 8.518413 9.015053 0.000000 2.792584 5.076312 4.962507 2.442044 6.378371 2.772838 4.289448 7.285189 7.104439 2.446057 8.657206 8.507549 9.209098 1.410798 0.000000 4.095870 4.765119 4.024884 1.360076 5.399871 2.336017 3.715303 6.481545 5.936973 2.781896 7.787445 7.345147 8.174388 2.417589 1.415035 0.000000 6.422726 3.213513 1.032435 2.080916 2.114497 2.384244 2.016054 3.406337 2.588948 3.795447 4.558203 3.993978 4.804950 4.656837 4.515631 3.378174 0.000000 7.709831 2.242802 2.736991 5.131423 2.176886 4.283358 2.771923 1.091843 3.446487 5.048206 2.188006 3.929893 3.455729 6.428453 7.053780 6.445126 3.759488 0.000000 8.767837 4.929793 2.636430 4.297782 2.185773 4.722127 4.014648 3.453800 1.097726 6.126416 3.915416 2.176464 3.443772 6.992819 6.723705 5.443302 2.346755 4.350782 0.000000 2.984548 2.526362 4.055724 3.419766 5.208430 2.166966 2.705367 5.448660 6.460315 1.093107 6.835604 7.661999 7.832277 2.206598 3.457642 3.873233 4.396391 4.765637 6.637900 0.000000 10.218589 4.752185 4.652050 7.290564 3.433217 6.654713 5.145427 2.165702 3.913601 7.535570 1.095917 3.436931 2.178323 8.898335 9.417696 8.646523 5.524288 2.509474 5.011323 7.272783 0.000000 11.032294 6.468000 4.594546 6.726766 3.444639 6.941865 5.906837 3.933785 2.169483 8.291961 3.438543 1.095693 2.183075 9.308717 9.167701 7.923659 4.679302 5.025548 2.498301 8.611921 4.347569 0.000000 11.656179 6.414108 5.349245 7.928191 3.933580 7.709081 6.344771 3.452451 3.442059 8.869239 2.183445 2.183647 1.095315 10.105917 10.302766 9.255880 5.880996 4.360937 4.348987 8.879390 2.514655 2.519343 0.000000 2.950051 6.155242 6.015347 3.422086 7.426682 3.865367 5.381785 8.367558 8.084218 3.444773 9.732468 9.492161 10.246918 2.191011 1.092953 2.186150 5.501163 8.146732 7.627642 4.381127 10.505384 10.102291 11.337928 0.000000 4.972656 5.699489 4.603464 2.092805 5.886388 3.314380 4.561666 7.096041 6.183807 3.876204 8.324200 7.568807 8.543484 3.418354 2.181082 1.094634 3.777649 7.196699 5.515406 4.966894 9.252809 8.011120 9.597414 2.524188 0.000000 C12H9ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:13,11,12,8,9,15,16,10,14,5,6,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s6;s5;s5;s6;s8;s9;s11s12;s1s10;s14;s4s15;s3;s8;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6049593 0.1801944 0.1620054 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= 7021 NPrTT= 35873 LenC2= 6057 LenP2D= 20111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.90D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1106.29628031133 -1105.68816744612 0.608112865212 -1106.20854071667 -0.520373270547 -1106.47889963637 -0.270358919701 -1106.53736209398 -0.058462457606 -1106.55337959005 -0.016017496078 -1106.55703439342 -0.003654803362 -1106.55745387488 -0.000419481463 -1106.55752606832 -0.000072193437 -1106.55753839462 -0.000012326300 -1106.55768652414 -0.000148129523 -1106.55768627737 0.000000246772 -1106.55768670901 -0.000000431643 -1106.55768682922 -0.000000120213 -1106.55768690074 -0.000000071511 -1106.55768690384 -0.000000003104 -1106.55768690400 -0.000000000163 -1106.55768690402 -0.000000000014 -1106.55768690402 -0.000000000002 -1106.55768690 19 1.102115896883e+03 -4.675197339056e+03 1.428081944459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509293. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 7.28D+02 1.63D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.24D+02 2.69D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 7.73D-01 1.73D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 7.30D-04 4.39D-03. 68 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 2.23D-07 4.16D-05. 15 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 2.35D-11 4.95D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 2.75D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 385 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.350 -6.013 158.608 0.001 -0.004 58.335 498.368 -36.849 369.519 -0.001 -0.009 85.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1185.800S 2018-03-17T01:15:26.000+01:00 -100.72832 -18.74830 -14.04494 -14.03573 -10.01597 -10.00440 -9.97795 -9.97275 -9.95801 -9.95271 -9.94737 -9.91297 -9.91167 -9.90795 -9.90627 -9.90220 -9.20729 -7.03319 -7.01944 -7.01867 -0.96063 -0.90429 -0.86985 -0.82291 -0.77464 -0.73689 -0.73602 -0.68551 -0.67901 -0.62351 -0.59655 -0.57523 -0.55966 -0.51764 -0.50234 -0.48489 -0.47662 -0.45793 -0.43819 -0.42486 -0.41207 -0.39974 -0.39566 -0.38693 -0.38078 -0.37885 -0.37339 -0.35404 -0.33812 -0.32652 -0.32197 -0.30629 -0.29162 -0.27928 -0.26508 -0.26343 -0.25371 -0.22919 -0.21540 -0.20001 -0.10791 -0.08735 -0.04022 -0.03890 -0.03645 0.00224 0.07075 0.08049 0.09404 0.09990 0.10440 0.11765 0.12969 0.13144 0.13577 0.14301 0.15520 0.16212 0.17340 0.18086 0.19010 0.21182 0.22424 0.23185 0.23930 0.25510 0.26214 0.26660 0.26693 0.27721 0.28554 0.29069 0.29690 0.30549 0.31002 0.32538 0.32789 0.33164 0.33817 0.34257 0.34610 0.36025 0.36222 0.36935 0.37647 0.37732 0.38573 0.39964 0.40044 0.40330 0.41481 0.41932 0.43688 0.44020 0.46136 0.47612 0.48094 0.48437 0.49405 0.50822 0.54116 0.56038 0.56337 0.57957 0.58309 0.59720 0.62022 0.62458 0.63372 0.65632 0.65642 0.67300 0.69938 0.70625 0.71066 0.73011 0.76601 0.78493 0.81626 0.83013 0.86360 0.88892 0.89528 0.90315 0.91531 0.92829 0.95531 0.96871 0.99111 1.01300 1.03006 1.05640 1.09618 1.10925 1.12967 1.15806 1.19268 1.20022 1.27716 1.29220 1.32313 1.37211 1.42266 1.45199 1.48858 1.71214 5.85123 5.88027 5.88460 8.80284 22.25269 22.31972 22.44893 22.48648 22.54260 22.55463 22.60028 22.61999 22.63023 22.67396 22.70989 22.76728 31.49192 31.51940 41.55233 217.70813 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 Cl O N N C C C C C C C C C C C C H H H H H H H H H -0.019705 -0.257570 -0.457439 -0.086437 0.485281 0.021563 0.149821 -0.345937 -0.443795 -0.217838 -0.214477 -0.195441 -0.253039 -0.055279 -0.147773 -0.350075 0.351192 0.304964 0.227706 0.306105 0.227444 0.226545 0.229274 0.261101 0.253808 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 Cl O N N C C C C C C C C C C C C -0.019705 -0.257570 -0.106246 -0.086437 0.485281 0.021563 0.149821 -0.040973 -0.216089 0.088268 0.012967 0.031104 -0.023764 -0.055279 0.113328 -0.096267 0.00000 3.04477669e-01 1.44079822e+00 2.15865393e-05 2.92349813e+02 -6.01302573e+00 1.58607820e+02 7.91509162e-04 -4.28859081e-03 5.83349872e+01 -2.0662 -0.0017 0.0009 0.0016 5.1589 6.1536 33.8028 49.4576 70.5510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7607 49.4435 70.5495 100.9969 153.4894 183.2546 195.6213 204.0768 272.2260 326.7905 339.6884 393.5595 407.9234 423.6351 480.6126 506.7372 533.9125 573.4403 614.3997 680.3980 686.4308 696.8803 722.9295 769.4420 770.9891 828.8458 833.3500 839.9963 860.5940 880.9516 923.2448 935.1318 960.6483 965.5452 976.1014 984.7771 1000.7127 1024.5920 1073.1601 1084.2649 1092.3730 1120.7598 1172.7649 1187.2953 1228.8262 1260.8175 1280.3374 1314.9409 1324.7723 1381.8225 1386.8408 1434.2640 1438.4924 1485.4739 1524.3931 1546.0096 1562.0286 1596.4633 1611.1271 1615.8753 3114.5535 3131.3892 3144.3427 3149.1902 3164.2730 3181.0848 3184.0270 3190.9721 3384.6492 8.8965 4.2452 7.1327 6.4055 5.6535 10.2827 6.9689 6.5217 4.7025 5.5596 8.4813 12.2049 2.9180 3.1210 7.9774 3.8538 4.1934 6.8769 6.4896 7.4961 5.1355 1.8902 8.6122 1.7378 4.0424 1.2111 5.3616 1.3464 1.2059 7.5665 1.4466 1.4138 1.4020 7.0409 1.3529 6.2039 1.3097 2.1974 1.6811 1.9414 1.6630 2.7025 1.0517 1.1143 2.3548 2.3339 1.6178 5.9837 1.4411 3.6540 7.0089 2.1698 2.3488 2.3321 2.2780 6.9383 6.9765 5.1044 6.2801 6.8355 1.0883 1.0870 1.0936 1.0903 1.0998 1.0937 1.0970 1.0954 1.0766 0.0060 0.0061 0.0209 0.0385 0.0785 0.2035 0.1571 0.1600 0.2053 0.3498 0.5766 1.1138 0.2861 0.3300 1.0857 0.5830 0.7043 1.3324 1.4433 2.0446 1.4257 0.5409 2.6519 0.6062 1.4158 0.4902 2.1938 0.5598 0.5262 3.4598 0.7265 0.7284 0.7623 3.8674 0.7594 3.5448 0.7727 1.3591 1.1407 1.3447 1.1692 2.0000 0.8523 0.9255 2.0950 2.1860 1.5625 6.0958 1.4901 4.1108 7.9425 2.6298 2.8636 3.0320 3.1189 9.7707 10.0292 7.6650 9.6045 10.5157 6.2199 6.2802 6.3703 6.3707 6.4879 6.5205 6.5524 6.5713 7.2665 0.8441 0.7457 0.5925 1.2915 1.6650 1.0545 1.3569 7.9666 1.2770 4.0431 7.9503 7.5436 0.1026 3.6818 5.4428 31.2562 0.2941 21.3662 0.8625 22.5254 0.0078 41.7629 63.6395 38.2047 15.6218 95.9641 8.5602 12.1220 34.1255 4.9779 21.3607 9.9864 0.0135 0.2905 0.0048 0.2322 3.1729 8.2896 3.7187 21.5404 13.7986 2.5418 0.5155 0.0173 41.9835 5.8565 1.8515 6.0087 21.8149 17.0241 20.2573 100.6704 15.5197 14.2622 551.3983 83.1715 126.9344 41.5501 117.8790 31.7304 9.8680 0.5303 29.4408 14.5856 31.0841 2.5874 6.2011 7.2877 100.9698 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 -0.30 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 -0.24 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.28 0.00 0.00 0.26 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 -0.23 0.00 0.00 0.15 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.43 0.00 0.00 0.39 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 -0.18 0.00 0.00 0.22 0.00 0.00 0.08 0.00 0.00 -0.26 0.00 0.00 0.15 0.00 0.00 -0.10 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