Gaussian 09 GINC-KIMIK2026 CBGUSER 000080977 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 231.61619999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,7,4,5,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26ClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s2s3;s6;s4;s1s3s4;s5;s7;s7;s8;s10s13;s11;s12;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26784.inp" -scrdir="/scratch/" chk=000080977.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080977 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 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 2 3 3 4 4 4 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 16 16 17 9 5 6 6 9 5 8 9 10 7 11 12 13 18 14 19 15 20 16 21 14 22 23 17 24 17 25 26 1.7253 1.3446 1.3485 1.3427 1.3464 1.4045 1.4057 1.392 1.3927 1.4396 1.3986 1.3986 1.3914 1.0863 1.398 1.0884 1.3949 1.0875 1.3949 1.0875 1.3905 1.0856 1.0862 1.3946 1.0861 1.3951 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 8 2 2 4 2 2 3 6 6 11 4 4 13 1 1 3 5 5 14 7 7 15 7 7 16 8 8 14 10 10 13 11 11 17 12 12 17 15 15 16 2 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 6 9 8 9 9 4 10 10 3 7 7 11 12 12 13 18 18 3 4 4 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 17 24 24 17 25 25 16 26 26 116.7061 114.6276 120.9647 116.1547 122.8807 121.4586 120.7233 117.8182 127.1269 116.3866 116.4865 120.2522 120.2695 119.4783 120.0088 122.033 117.9581 112.0659 124.0079 123.9262 121.5583 119.7886 118.6531 120.2633 121.5728 118.1612 120.2549 121.5746 118.1679 119.5538 120.2386 120.2076 120.0962 119.876 120.0278 120.0011 120.0132 119.9855 119.9985 120.0262 119.9751 120.0039 120.0078 119.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 9 9 6 6 8 8 9 9 5 5 9 9 5 5 8 8 2 2 4 4 2 2 3 3 6 6 12 12 6 6 11 11 4 4 18 18 5 5 19 19 7 7 20 20 7 7 21 21 8 8 22 22 11 11 24 24 12 12 25 25 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 6 6 6 6 9 9 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 4 10 3 7 2 7 1 4 2 10 2 10 13 18 13 18 1 3 1 3 14 19 14 19 11 12 11 12 15 20 15 20 16 21 16 21 14 22 14 22 13 23 13 23 17 24 17 24 17 25 17 25 10 23 10 23 16 26 16 26 15 26 15 26 0.0117 -179.9889 -0.0135 179.9018 0.0096 -179.9057 179.9384 -0.0041 -179.9956 0.005 -0.0072 179.9934 -0.0027 179.9997 -179.9903 0.0121 -179.9325 0.0033 0.0557 179.9915 179.9962 -0.0043 -0.0043 179.9951 29.9958 -150.0302 -150.0796 29.8944 179.9878 0.5973 0.0135 -179.377 -179.9792 0.6208 -0.0049 -179.4049 -0.0004 -179.9988 179.9973 -0.0011 0.0013 -179.9974 -179.9981 0.0031 -0.0187 -179.8705 179.3924 -0.4595 0.0014 -179.8751 179.4216 -0.4549 0.0011 179.9999 179.9995 -0.0017 0.0151 -179.9934 179.8669 -0.1416 -0.0065 -179.998 179.8701 -0.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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= 6903 LenP2D= 23038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.01D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00615 0.01942 0.02037 0.02083 0.02097 0.02114 0.02121 0.02129 0.02136 0.02141 0.02144 0.02155 0.02157 0.02157 0.02160 0.02163 0.02171 0.02176 0.02195 0.02209 0.02314 0.02406 0.03900 0.13051 0.15993 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16093 0.19453 0.22000 0.22001 0.22016 0.22620 0.23659 0.24575 0.25000 0.25014 0.25062 0.25157 0.27214 0.28478 0.35010 0.35103 0.35163 0.35248 0.35258 0.35264 0.35267 0.35309 0.35474 0.40223 0.40997 0.41981 0.42131 0.42276 0.44964 0.45616 0.45667 0.45970 0.46310 0.46484 0.46671 0.47025 0.49518 0.50816 0.53862 0.55322 0.62394 RFO step: Lambda=-1.43371021D-06. 1 2 3 0.00160083 0.00000198 0.00000000 0.00000127 0.00000101 0.00000101 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 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 3.48520 2.61840 2.54950 2.65480 2.48099 2.74680 2.69238 2.71583 2.70076 2.79723 2.68685 2.68540 2.64361 2.06781 2.64211 2.06684 2.66190 2.06738 2.66456 2.06701 2.70330 2.06917 2.06981 2.67676 2.07030 2.67402 2.07004 2.07089 2.06013 2.05947 2.09602 1.98260 2.20457 2.13031 2.08078 2.07210 2.15712 2.08902 2.03705 2.09604 2.10117 2.08597 2.09051 2.07890 2.11378 2.03941 2.06703 2.17674 2.09763 2.05579 2.12977 2.09674 2.06833 2.11811 2.09641 2.07060 2.11617 2.10224 2.09413 2.08682 2.10788 2.09175 2.08355 2.09772 2.09195 2.09352 2.09780 2.09120 2.09419 2.09173 2.09544 2.09602 0.00005 3.14132 0.00030 -3.14028 0.00046 3.14108 -3.14015 -0.00165 3.14033 -0.00094 -0.00104 3.14088 0.00083 -3.14132 -3.14102 0.00002 3.14036 0.00190 -0.00100 -3.13945 -3.14092 0.00045 0.00036 -3.14146 0.00133 -3.14029 -3.13932 0.00224 3.14148 -0.00001 -0.00009 -3.14158 -3.14129 0.00086 0.00028 -3.14076 -0.00014 -3.14157 -3.14116 0.00059 0.00032 -3.14146 -3.14103 0.00037 -0.00014 3.14146 3.14135 -0.00024 -0.00023 3.14138 3.14079 -0.00078 -0.00045 3.14133 3.14099 -0.00042 0.00019 3.14155 -3.14141 -0.00005 0.00000 -3.14137 3.14157 0.00021 -0.00057 0.00005 0.00020 -0.00013 0.00018 0.00028 0.00012 0.00008 0.00015 0.00023 0.00003 0.00004 -0.00001 0.00003 -0.00004 0.00002 0.00005 0.00002 0.00004 0.00002 0.00014 0.00003 0.00004 0.00006 0.00003 0.00008 0.00003 0.00002 -0.00008 0.00003 -0.00004 0.00000 0.00003 0.00000 0.00004 -0.00004 0.00010 -0.00008 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00007 -0.00002 0.00003 -0.00006 0.00007 0.00003 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00007 -0.00006 0.00006 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00209 -0.00018 0.00058 -0.00049 0.00082 0.00035 0.00023 -0.00027 0.00006 0.00045 -0.00004 -0.00006 0.00006 0.00005 0.00015 -0.00002 0.00022 0.00000 0.00018 0.00003 0.00005 0.00007 0.00007 0.00007 0.00006 0.00013 0.00006 0.00006 -0.00015 -0.00029 0.00013 0.00042 -0.00055 -0.00025 0.00055 -0.00029 0.00046 -0.00033 -0.00013 0.00023 0.00002 -0.00025 0.00003 0.00033 -0.00036 -0.00035 0.00054 -0.00018 0.00016 0.00031 -0.00047 0.00018 0.00012 -0.00030 0.00020 0.00020 -0.00041 -0.00012 -0.00021 0.00034 0.00010 -0.00038 0.00028 0.00003 -0.00011 0.00008 0.00002 -0.00011 0.00009 -0.00019 0.00009 0.00010 0.00004 0.00010 -0.00022 -0.00112 -0.00039 0.00049 -0.00113 0.00122 0.00084 0.00078 0.00066 0.00060 -0.00066 -0.00021 -0.00046 -0.00001 0.00105 -0.00133 0.00085 -0.00152 -0.00046 -0.00020 -0.00040 -0.00014 0.00356 0.00352 0.00272 0.00268 -0.00015 -0.00001 -0.00011 0.00003 0.00012 -0.00022 0.00009 -0.00025 0.00017 0.00032 -0.00029 -0.00014 -0.00008 0.00018 -0.00036 -0.00009 0.00003 -0.00012 -0.00011 -0.00025 0.00002 -0.00053 0.00037 -0.00018 0.00021 -0.00005 0.00006 -0.00020 0.00008 0.00021 0.00022 0.00035 -0.00010 -0.00023 0.00045 0.00032 -0.00110 0.00003 -0.00008 -0.00013 0.00009 0.00039 0.00007 0.00024 0.00017 0.00017 0.00003 0.00008 -0.00007 0.00001 -0.00022 0.00008 -0.00010 0.00007 -0.00009 0.00003 0.00013 -0.00002 0.00002 0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00032 0.00020 -0.00020 -0.00009 0.00029 0.00023 -0.00028 0.00004 0.00025 -0.00039 0.00014 -0.00016 -0.00009 0.00025 0.00011 -0.00038 0.00028 0.00019 0.00008 -0.00027 -0.00002 -0.00018 0.00019 -0.00017 -0.00016 0.00033 -0.00018 -0.00015 0.00033 0.00002 0.00009 -0.00010 0.00005 -0.00004 -0.00001 0.00001 -0.00012 0.00011 0.00001 -0.00009 0.00009 0.00008 -0.00003 -0.00005 0.00001 0.00030 -0.00021 -0.00077 0.00004 0.00057 -0.00003 0.00036 0.00030 0.00001 0.00033 0.00004 -0.00002 -0.00007 -0.00005 -0.00010 -0.00013 -0.00053 -0.00010 -0.00050 -0.00026 -0.00035 0.00002 -0.00007 -0.00236 -0.00221 -0.00287 -0.00273 0.00020 0.00003 0.00006 -0.00012 -0.00025 -0.00025 -0.00010 -0.00011 -0.00002 -0.00020 0.00004 -0.00014 -0.00006 -0.00021 0.00004 -0.00011 0.00008 0.00013 0.00026 0.00031 0.00001 0.00059 0.00001 0.00060 0.00005 0.00020 0.00023 0.00038 -0.00017 -0.00025 -0.00023 -0.00030 0.00013 0.00020 -0.00045 -0.00038 -0.00319 -0.00015 0.00051 -0.00062 0.00091 0.00074 0.00030 -0.00003 0.00023 0.00062 -0.00001 0.00001 0.00000 0.00006 -0.00007 0.00005 0.00013 0.00007 0.00009 0.00006 0.00018 0.00006 0.00009 0.00010 0.00007 0.00016 0.00008 0.00005 -0.00047 -0.00009 -0.00008 0.00033 -0.00026 -0.00002 0.00027 -0.00025 0.00070 -0.00072 0.00001 0.00007 -0.00007 0.00000 0.00014 -0.00005 -0.00008 -0.00016 0.00062 -0.00045 0.00015 0.00013 -0.00028 0.00001 -0.00004 0.00003 0.00002 0.00006 -0.00008 -0.00011 -0.00013 0.00023 0.00015 -0.00042 0.00027 0.00005 -0.00023 0.00018 0.00003 -0.00020 0.00017 -0.00011 0.00005 0.00005 0.00005 0.00040 -0.00043 -0.00189 -0.00035 0.00106 -0.00116 0.00158 0.00114 0.00079 0.00099 0.00064 -0.00068 -0.00028 -0.00050 -0.00011 0.00092 -0.00186 0.00075 -0.00203 -0.00072 -0.00055 -0.00038 -0.00022 0.00120 0.00131 -0.00015 -0.00005 0.00006 0.00001 -0.00005 -0.00009 -0.00012 -0.00047 -0.00002 -0.00037 0.00015 0.00012 -0.00025 -0.00028 -0.00014 -0.00003 -0.00031 -0.00020 0.00010 0.00001 0.00015 0.00006 0.00003 0.00006 0.00038 0.00041 0.00026 0.00015 0.00029 0.00018 -0.00009 -0.00004 0.00000 0.00005 0.00003 -0.00003 0.00000 -0.00006 3.48201 2.61825 2.55001 2.65418 2.48190 2.74754 2.69269 2.71580 2.70099 2.79785 2.68684 2.68542 2.64360 2.06787 2.64204 2.06690 2.66203 2.06745 2.66465 2.06708 2.70348 2.06923 2.06990 2.67686 2.07036 2.67418 2.07012 2.07094 2.05966 2.05938 2.09594 1.98293 2.20431 2.13029 2.08105 2.07185 2.15782 2.08830 2.03706 2.09611 2.10110 2.08598 2.09064 2.07884 2.11370 2.03925 2.06765 2.17629 2.09778 2.05592 2.12949 2.09675 2.06830 2.11814 2.09643 2.07066 2.11609 2.10213 2.09400 2.08705 2.10803 2.09134 2.08382 2.09776 2.09172 2.09370 2.09783 2.09100 2.09436 2.09162 2.09549 2.09607 0.00010 -3.14147 -0.00013 3.14101 0.00012 -3.14104 -3.14131 -0.00007 3.14147 -0.00015 -0.00006 3.14151 0.00015 3.14158 -3.14152 -0.00009 3.14128 0.00004 -0.00024 -3.14148 3.14155 -0.00010 -0.00002 3.14151 0.00253 -3.13898 -3.13948 0.00219 3.14153 0.00000 -0.00014 3.14151 -3.14141 0.00039 0.00026 -3.14112 0.00002 -3.14145 -3.14141 0.00031 0.00019 -3.14149 -3.14135 0.00017 -0.00004 3.14147 3.14149 -0.00018 -0.00020 3.14144 3.14117 -0.00037 -0.00019 3.14148 3.14128 -0.00023 0.00010 3.14151 -3.14142 0.00000 0.00002 -3.14140 3.14157 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000573 0.000073 0.007200 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.594899e-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 R27 R28 1 2 2 3 3 4 4 4 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 16 16 17 9 5 6 6 9 5 8 9 10 7 11 12 13 18 14 19 15 20 16 21 14 22 23 17 24 17 25 26 1.8443 1.3856 1.3491 1.4049 1.3129 1.4535 1.4247 1.4372 1.4292 1.4802 1.4218 1.4211 1.3989 1.0942 1.3981 1.0937 1.4086 1.094 1.41 1.0938 1.4305 1.095 1.0953 1.4165 1.0956 1.415 1.0954 1.0959 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 5 5 8 2 2 4 2 2 3 6 6 11 4 4 13 1 1 3 5 5 14 7 7 15 7 7 16 8 8 14 10 10 13 11 11 17 12 12 17 15 15 16 2 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 6 9 8 9 9 4 10 10 3 7 7 11 12 12 13 18 18 3 4 4 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 17 24 24 17 25 25 16 26 26 118.0368 117.9988 120.0928 113.5946 126.3125 122.0578 119.2196 118.7226 123.5937 119.6919 116.7144 120.0941 120.3884 119.5175 119.7773 119.1121 121.1107 116.8495 118.432 124.7182 120.1854 117.788 122.0266 120.1343 118.5068 121.3589 120.1155 118.6369 121.2476 120.4495 119.9847 119.5658 120.7725 119.8487 119.3788 120.1903 119.86 119.9497 120.1953 119.8167 119.988 119.8471 120.0599 120.093 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 9 9 6 6 8 8 9 9 5 5 9 9 5 5 8 8 2 2 4 4 2 2 3 3 6 6 12 12 6 6 11 11 4 4 18 18 5 5 19 19 7 7 20 20 7 7 21 21 8 8 22 22 11 11 24 24 12 12 25 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 6 6 6 6 9 9 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 4 10 3 7 2 7 1 4 2 10 2 10 13 18 13 18 1 3 1 3 14 19 14 19 11 12 11 12 15 20 15 20 16 21 16 21 14 22 14 22 13 23 13 23 17 24 17 24 17 25 17 25 10 23 10 23 16 26 16 26 15 26 15 0.003 -180.0158 0.0174 180.075 0.0266 -180.0294 -179.9176 -0.0947 179.9276 -0.0537 -0.0598 179.9589 0.0473 180.0154 -179.967 0.0011 179.9294 0.1091 -0.057 -179.8774 180.0388 0.026 0.0207 180.0078 0.0763 -179.9251 -179.87 0.1286 179.9933 -0.0008 -0.0053 180.0007 -179.9827 0.0494 0.0158 -179.9521 -0.0078 -179.9989 -179.9753 0.0337 0.0186 -179.9923 -179.968 0.0211 -0.008 179.9924 179.9859 -0.0137 -0.0131 179.988 179.954 -0.0449 -0.0257 179.9851 179.9654 -0.0238 0.0108 179.9976 -179.9896 -0.0028 -0.0002 -179.9871 179.9986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.61619999999988 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,7,4,5,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26ClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s2s3;s6;s4;s1s3s4;s5;s7;s7;s8;s10s13;s11;s12;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.441778 0.000000 2.556285 2.409746 0.000000 2.756913 2.398248 2.417106 0.000000 4.012185 1.344564 2.766264 1.404509 0.000000 3.804234 1.348511 1.342655 2.683598 2.292607 0.000000 4.915084 2.369951 2.366316 4.123216 3.595215 1.439649 0.000000 3.130053 3.679560 3.705072 1.405700 2.445455 4.089281 5.528873 0.000000 1.725267 2.721725 1.346387 1.391985 2.373569 2.263209 3.576793 2.457270 0.000000 5.151764 2.379239 4.158709 2.395384 1.392687 3.585506 4.749187 2.777802 3.643434 0.000000 6.132001 2.813932 3.597904 4.972636 4.136267 2.461197 1.398599 6.343214 4.684685 5.021760 0.000000 5.112670 3.602168 2.812956 4.981045 4.710994 2.461387 1.398573 6.356034 4.134380 5.943881 2.416030 0.000000 4.521030 4.168749 4.839576 2.422480 2.824220 4.930482 6.333253 1.391403 3.714748 2.416079 6.942131 7.310216 0.000000 5.366387 3.662298 5.018335 2.780279 2.435594 4.727679 6.006199 2.403724 4.171224 1.398041 6.375831 7.132772 1.390453 0.000000 7.273733 4.185504 4.748078 6.335780 5.519053 3.739788 2.422449 7.718328 5.941362 6.366741 1.394904 2.789854 8.332024 7.737442 0.000000 6.437739 4.751352 4.184670 6.342338 5.961896 3.739840 2.422322 7.728831 5.517790 7.116641 2.789662 1.394902 8.641075 8.372141 2.415946 0.000000 7.404618 4.984568 4.982679 6.920264 6.298918 4.236721 2.797072 8.325892 6.288798 7.297114 2.415771 2.416166 9.091663 8.636362 1.394573 1.395067 0.000000 2.758984 4.578269 4.092823 2.185370 3.439614 4.758666 6.179609 1.086279 2.748787 3.863772 7.113176 6.851088 2.129136 3.375615 8.460343 8.241173 8.957457 0.000000 6.119693 2.628818 4.805789 3.388785 2.151780 3.967231 4.886728 3.865921 4.522049 1.088361 4.878834 6.153889 3.392174 2.144354 6.132766 7.188721 7.179570 4.951676 0.000000 6.380078 2.570144 3.951259 4.820446 3.795400 2.711930 2.175205 6.105066 4.812666 4.450633 1.087519 3.413564 6.521267 5.810472 2.135497 3.876747 3.388524 6.966754 4.169924 0.000000 4.494546 3.956405 2.571081 4.835984 4.847842 2.712269 2.175171 6.128904 3.805270 6.156087 3.413549 1.087485 7.205010 7.214851 3.876906 2.135540 3.388982 6.479881 6.523335 4.333479 0.000000 5.136734 5.254322 5.809241 3.408858 3.909807 5.990646 7.403615 2.153113 4.604582 3.401511 8.024146 8.349392 1.085593 2.151929 9.415118 9.693779 10.170235 2.447482 4.286817 7.587825 8.191603 0.000000 6.427318 4.532913 6.075359 3.866443 3.413070 5.693235 6.902126 3.389978 5.257125 2.155748 7.138537 8.072823 2.150537 1.086212 8.463541 9.265141 9.437755 4.269942 2.461021 6.477718 8.208834 2.480215 0.000000 8.217891 4.847797 5.696388 7.093861 6.155716 4.613385 3.406140 8.440955 6.826189 6.839576 2.154334 3.876000 8.936498 8.221127 1.086148 3.400155 2.153741 9.240173 6.459846 2.451534 4.963018 10.011556 8.852557 0.000000 6.867505 5.700156 4.848233 7.104519 6.850767 4.613649 3.406090 8.458286 6.162181 8.047091 3.875767 2.154436 9.444034 9.260971 3.399967 1.086106 2.154041 8.881403 8.169227 4.962814 2.451820 10.473864 10.180019 4.296763 0.000000 8.423431 6.044054 6.042373 8.006363 7.367610 5.322824 3.883175 9.411983 7.359026 8.329729 3.400087 3.400315 10.168470 9.682949 2.153940 2.154178 1.086103 10.038958 8.155226 4.280407 4.280681 11.248595 10.458393 2.480589 2.480573 0.000000 0.8312023 0.2677934 0.2057652 -9.95996 -9.94328 -9.92991 -9.92909 -9.92602 -9.92034 -9.90859 -9.90298 -9.90050 -9.90042 -9.90009 -9.89987 -9.20416 -7.02941 -7.01664 -7.01497 -0.94626 -0.86211 -0.82634 -0.78832 -0.78567 -0.73123 -0.71219 -0.68421 -0.67829 -0.62115 -0.61075 -0.56979 -0.54902 -0.54285 -0.51742 -0.49461 -0.47572 -0.45734 -0.43323 -0.42735 -0.41995 -0.40557 -0.40483 -0.39586 -0.38071 -0.37328 -0.35326 -0.35063 -0.34629 -0.33660 -0.32090 -0.30793 -0.30118 -0.28732 -0.28163 -0.26854 -0.26264 -0.23885 -0.22678 -0.21771 -0.21005 -0.11186 -0.07949 -0.03712 -0.03126 -0.02031 0.01147 0.02975 0.09424 0.10618 0.10960 0.11986 0.12521 0.12852 0.13709 0.14376 0.14490 0.15005 0.16297 0.17606 0.20049 0.20808 0.21025 0.21898 0.22220 0.23303 0.23443 0.23647 0.25042 0.26359 0.26692 0.27901 0.28281 0.28583 0.29996 0.30702 0.31809 0.32549 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72305 -14.01944 -14.00577 -10.01071 -9.97648 -9.95996 -9.94328 -9.92991 -9.92909 -9.92602 -9.92034 -9.90859 -9.90298 -9.90050 -9.90042 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74383 1.22401 0.97488 1.00889 1.09690 0.90168 1.80300 1.78441 1.80114 0.22662 0.22816 0.22741 0.93378 0.69696 0.90310 0.91310 0.54835 0.93191 1.15969 0.83024 0.88628 0.74510 0.97681 1.12017 0.85704 -0.05814 0.21916 0.27248 1.15974 0.83020 0.89123 0.72487 1.01278 1.07507 0.85924 -0.01019 0.11875 0.26949 1.17419 0.81381 0.75805 0.32035 0.94290 0.92077 0.81903 -0.14937 -0.21430 0.20622 1.17427 0.81376 0.77424 0.28910 0.90429 0.94986 0.78722 -0.02569 0.03053 0.20034 1.17433 0.81385 0.78219 0.34586 0.96018 0.86483 0.77133 -0.02657 0.26582 0.23248 1.17427 0.81377 0.75995 0.40917 0.91632 0.91801 0.81469 -0.09421 -0.16333 0.12773 1.17435 0.81398 0.75343 0.54705 0.91843 0.95895 0.75224 0.03338 0.15761 0.22830 1.17435 0.81383 0.75759 0.66542 0.92415 0.85359 0.80202 0.17217 0.02751 0.23379 1.17434 0.81397 0.75523 0.54226 0.92936 0.94938 0.75565 0.01290 0.19716 0.22102 1.17436 0.81396 0.75558 0.54177 0.93950 0.90303 0.78379 0.07294 0.15839 0.21830 1.17436 0.81396 0.75505 0.54183 0.93075 0.91344 0.78363 0.04688 0.18074 0.21787 1.17437 0.81409 0.75647 0.52601 0.95487 0.92274 0.75359 0.15060 -0.04173 0.23257 1.17440 0.81408 0.76032 0.51502 0.93672 0.94345 0.73825 0.03421 0.06463 0.23253 1.17437 0.81410 0.75514 0.50855 0.92773 0.91022 0.79018 -0.00801 0.14856 0.21802 1.17437 0.81410 0.75521 0.50949 0.93212 0.90538 0.79033 0.03473 0.10363 0.21934 1.17440 0.81411 0.75862 0.50882 0.94730 0.89459 0.77752 0.15380 0.01892 0.18669 0.51530 0.22616 0.51476 0.21703 0.51619 0.22063 0.51634 0.22059 0.51910 0.23689 0.51881 0.23689 0.52055 0.24680 0.52048 0.24622 0.52060 0.24525 -2.2369 1.4282 -0.1406 2.6576 -79.9154 -101.5552 -107.2188 -2.2720 -0.2616 3.6043 16.3144 -5.3254 -10.9890 -2.2720 -0.2616 3.6043 12.0776 82.4641 -4.4745 3.7816 34.7361 -6.8939 11.7805 16.8014 -2.6877 14.7157 -4300.5961 -1520.9335 -176.3432 -141.3572 -4.2684 -133.2215 22.0905 8.8567 11.2579 -996.6361 -949.5251 -295.4147 39.3136 12.8381 -31.5652 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 0 231.61619999999988 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,7,4,5,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26ClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s2s3;s6;s4;s1s3s4;s5;s7;s7;s8;s10s13;s11;s12;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611594 0.000000 2.704118 2.427182 0.000000 2.826789 2.484080 2.436869 0.000000 4.137416 1.385595 2.778233 1.453545 0.000000 4.024738 1.349139 1.404861 2.791548 2.344652 0.000000 5.147933 2.447381 2.456500 4.270861 3.710415 1.480232 0.000000 3.194303 3.771370 3.759384 1.424749 2.493881 4.215164 5.694994 0.000000 1.844288 2.767905 1.312886 1.437156 2.418778 2.330031 3.657263 2.553516 0.000000 5.306893 2.428128 4.207414 2.480323 1.429182 3.650868 4.875432 2.854812 3.739140 0.000000 6.464779 2.862032 3.762251 5.162207 4.247591 2.514610 1.421819 6.546265 4.841450 5.106119 0.000000 5.230724 3.737823 2.830782 5.108725 4.862301 2.517662 1.421054 6.508381 4.143602 6.140551 2.455993 0.000000 4.592650 4.234069 4.878463 2.442669 2.848643 5.024580 6.476811 1.398937 3.801581 2.459230 7.096081 7.473323 0.000000 5.483613 3.705939 5.055845 2.831470 2.450870 4.795429 6.129927 2.455966 4.262557 1.398145 6.474057 7.313089 1.430524 0.000000 7.594975 4.270468 4.909330 6.532296 5.655944 3.806384 2.452896 7.930312 6.089701 6.487208 1.408618 2.829183 8.504528 7.865333 0.000000 6.580276 4.900338 4.240793 6.491426 6.131090 3.809435 2.453219 7.900392 5.553581 7.328465 2.829097 1.410026 8.822248 8.568783 2.450269 0.000000 7.648931 5.117527 5.104996 7.105015 6.466795 4.314957 2.834728 8.529432 6.390935 7.480786 2.448953 2.448975 9.281763 8.814458 1.416481 1.415030 0.000000 2.753692 4.656545 4.123885 2.178129 3.480569 4.869511 6.322090 1.094238 2.815445 3.949011 7.314427 6.952051 2.176294 3.455641 8.663333 8.361629 9.129539 0.000000 6.262664 2.626614 4.816446 3.461915 2.167089 3.970086 4.951628 3.948320 4.585322 1.093727 4.869477 6.318830 3.463294 2.184707 6.174050 7.369602 7.312484 5.042443 0.000000 6.720858 2.496961 4.095423 4.968971 3.818575 2.705086 2.168682 6.265569 4.961482 4.414180 1.094011 3.438361 6.610520 5.810650 2.187458 3.922884 3.449172 7.146460 4.003511 0.000000 4.445874 4.054250 2.443002 4.873460 4.947035 2.712632 2.169267 6.198463 3.686649 6.325553 3.439226 1.093817 7.309047 7.360839 3.922811 2.187399 3.448053 6.480744 6.680305 4.327641 0.000000 5.206293 5.328753 5.864817 3.437541 3.943460 6.099283 7.559456 2.164954 4.709036 3.442912 8.190697 8.523219 1.094958 2.188856 9.599205 9.885054 10.370863 2.511574 4.362038 7.691912 8.306785 0.000000 6.546631 4.588554 6.123906 3.926645 3.444054 5.768195 7.035590 3.439874 5.357669 2.163066 7.232529 8.277544 2.187100 1.095295 8.592180 9.487743 9.631181 4.352285 2.523406 6.462466 8.388162 2.508134 0.000000 8.587103 4.919569 5.885598 7.307941 6.288094 4.685471 3.445133 8.669641 7.007802 6.935527 2.172815 3.924735 9.112316 8.332850 1.095553 3.442964 2.180854 9.472259 6.460722 2.523445 5.018356 10.199325 8.956089 0.000000 6.942356 5.868905 4.875887 7.241981 7.033237 4.689015 3.444922 8.619941 6.165883 8.289353 3.924515 2.173503 9.632440 9.483391 3.443329 1.095418 2.179848 8.977066 8.394286 5.018288 2.522148 10.671809 10.436832 4.348571 0.000000 8.671150 6.189046 6.173453 8.200775 7.547880 5.410825 3.930597 9.625240 7.468035 8.527170 3.441033 3.441490 10.370415 9.874684 2.182301 2.181349 1.095869 10.218945 8.304825 4.356978 4.356074 11.460753 10.667144 2.512351 2.512014 0.000000 0.7911675 0.2569869 0.1939789 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= 189 189 189 189 189 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 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= 6857 LenP2D= 22771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.80D-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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1107.22460096120 -1107.19571139897 0.028889562234 -1107.37068714088 -0.174975741911 -1106.96502263955 0.405664501331 -1107.45383152232 -0.488808882771 -1107.48315556798 -0.029324045658 -1107.48575964104 -0.002604073058 -1107.48588754142 -0.000127900381 -1107.48590328065 -0.000015739236 -1107.48590694077 -0.000003660116 -1107.48598610284 -0.000079162070 -1107.48598628245 -0.000000179616 -1107.48598612007 0.000000162389 -1107.48598650743 -0.000000387368 -1107.48598651999 -0.000000012562 -1107.48598652051 -0.000000000511 -1107.48598652063 -0.000000000126 -1107.48598652066 -0.000000000026 -1107.48598652 18 1.104269252089e+03 -4.932443771193e+03 1.553697842232e+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= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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. -8.80047273e-01 5.61886567e-01 -5.53167749e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022778611 -0.038692580 0.003532705 0.021530962 0.010331402 0.000522597 -0.028228393 -0.022020235 -0.000214438 -0.026207209 -0.022551778 0.002123903 -0.002277245 0.008633016 0.000062440 0.009745343 0.031405577 -0.003001562 0.010732470 0.000821104 0.000491882 -0.021291012 -0.000197407 0.000014629 0.048167601 -0.002291467 -0.000251163 -0.020765533 0.032332708 -0.003081215 0.002550806 0.014813213 0.005676699 0.005387611 -0.013614465 -0.005287800 -0.010517585 -0.021980910 0.001961332 0.015348436 0.022425774 -0.002007251 0.001862602 0.008086477 0.003694325 0.004497548 -0.006749840 -0.003943071 0.014367185 0.001176276 -0.000542039 0.002558158 -0.007161973 0.000717885 0.005483376 0.001965417 -0.000227205 -0.007329520 0.000414943 -0.000424155 -0.006679426 -0.002714885 0.000600509 -0.006231065 -0.001452845 0.000072763 -0.002671443 0.005486730 -0.000500107 0.002328505 0.005360391 0.002638799 0.003518407 -0.004647504 -0.002628382 0.006898033 0.000822861 -0.000002080 0.048167601 0.013034364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1107.51158978712 -1107.51164954400 -0.000059756877 -1107.51164846100 0.000001082997 -1107.51182277442 -0.000174313420 -1107.51182271583 0.000000058585 -1107.51182290515 -0.000000189312 -1107.51182322380 -0.000000318658 -1107.51182323432 -0.000000010516 -1107.51182323555 -0.000000001226 -1107.51182323566 -0.000000000118 -1107.51182323569 -0.000000000023 -1107.51182323571 -0.000000000023 -1107.51182324 12 1.102979473668e+03 -4.880272458169e+03 1.528401132916e+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= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711422 -14.027262 -14.016718 -10.018126 -9.993536 -9.971507 -9.952903 -9.935744 -9.935307 -9.933500 -9.928843 -9.923057 -9.914211 -9.911046 -9.910555 -9.909002 -9.908673 -9.190312 -7.015798 -7.002924 -7.001849 -0.933111 -0.848226 -0.808170 -0.780817 -0.767966 -0.721872 -0.709438 -0.681830 -0.678167 -0.616087 -0.607421 -0.567635 -0.548324 -0.542011 -0.510125 -0.493657 -0.472297 -0.451186 -0.430887 -0.418205 -0.414691 -0.407203 -0.402615 -0.392495 -0.380326 -0.375524 -0.352208 -0.349921 -0.340507 -0.335607 -0.317693 -0.314235 -0.303373 -0.278721 -0.276686 -0.268325 -0.264706 -0.245076 -0.230666 -0.217154 -0.216673 -0.111788 -0.091476 -0.045960 -0.038267 -0.030386 -0.025880 0.021829 0.089777 0.094214 0.102429 0.116500 0.119799 0.124118 0.129922 0.134963 0.138406 0.145420 0.156285 0.169424 0.183871 0.195852 0.198972 0.211411 0.214299 0.228062 0.232416 0.234100 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74385 1.22399 0.97512 1.00947 1.09409 0.91488 1.80133 1.78444 1.80131 0.22726 0.22889 0.22785 0.90642 0.68789 0.89995 0.92347 0.62193 0.96111 1.15972 0.83025 0.88424 0.76033 0.95415 1.12387 0.85513 -0.05368 0.23246 0.28435 1.15967 0.83032 0.88207 0.72549 1.03466 1.05353 0.86322 -0.01024 0.12490 0.27908 1.17431 0.81388 0.75492 0.39373 0.92727 0.89192 0.80431 -0.15951 -0.22485 0.21573 1.17440 0.81383 0.76870 0.38318 0.87367 0.92796 0.77381 -0.02044 0.02116 0.21283 1.17445 0.81392 0.77991 0.38528 0.94092 0.83046 0.76739 -0.02999 0.27267 0.21893 1.17435 0.81384 0.75494 0.46830 0.89041 0.93063 0.78811 -0.09130 -0.26459 0.21973 1.17439 0.81401 0.75483 0.55261 0.90658 0.95617 0.74829 0.04070 0.14821 0.22746 1.17446 0.81390 0.75133 0.70354 0.92016 0.80876 0.78588 0.18174 0.02627 0.22486 1.17439 0.81401 0.75604 0.55182 0.92426 0.93559 0.75165 0.01205 0.18725 0.22540 1.17439 0.81399 0.75502 0.56217 0.93603 0.93423 0.73675 0.06059 0.16167 0.22314 1.17440 0.81399 0.75527 0.56235 0.92542 0.94673 0.73432 0.02731 0.18145 0.22437 1.17441 0.81414 0.75639 0.54146 0.94759 0.90728 0.74839 0.14716 -0.04109 0.23692 1.17444 0.81412 0.75953 0.53265 0.93079 0.92950 0.73612 0.03402 0.06214 0.23594 1.17441 0.81413 0.75448 0.52757 0.91914 0.93288 0.75479 -0.01015 0.11320 0.24688 1.17441 0.81413 0.75441 0.52870 0.92494 0.92744 0.75453 0.03350 0.07079 0.24564 1.17444 0.81414 0.75896 0.52719 0.94128 0.91151 0.74051 0.14788 -0.02458 0.23849 0.51020 0.23071 0.51125 0.22092 0.51161 0.21527 0.51108 0.21036 0.51446 0.24820 0.51452 0.24691 0.51580 0.25548 0.51571 0.25439 0.51566 0.25378 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 N N C C C C C C C C C C C C C C H H H H H H H H H -0.033248 -0.030817 0.057302 0.408288 0.070897 -0.153947 0.315575 -0.323252 -0.390911 -0.332465 -0.357981 -0.345613 -0.232654 -0.209256 -0.227306 -0.228483 -0.229821 0.259090 0.267825 0.273120 0.278558 0.237341 0.238566 0.228718 0.229903 0.230567 0.00000 -6.04775169e-01 8.22119777e-01 8.06294246e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5372 2.0896 0.2049 2.6022 -77.9467 -101.9852 -109.8796 -3.7964 -0.2107 0.7035 18.6572 -5.3814 -13.2758 -3.7964 -0.2107 0.7035 23.2827 95.5792 19.5681 14.9687 37.3372 7.2135 8.3999 17.9545 10.4717 0.9646 -4451.0676 -1655.4837 -139.0188 -176.2683 -23.3627 -168.1583 -73.4896 -22.4516 -86.6574 -1037.1859 -1017.4247 -323.4927 -3.8126 -12.0240 -39.2206 0 -1107.5118232 4.837E-9 1.457E-4 13.8711441,-4.0009253,-9.8702188,-2.8225497,-0.1566745,0.5230509 C01 [X(C14H9Cl1N2)] -0.6047752 0.8221198 0.0806294 @ 0.000185638 0.000547064 -0.000011378 0.000015143 0.000242839 0.000012263 0.000248390 0.000181564 -0.000106727 -0.000034091 -0.000210712 -0.000075587 0.000192246 0.000143214 -0.000012411 -0.000274172 -0.000394174 0.000055966 0.000188099 0.000068918 -0.000030712 -0.000159103 0.000099407 -0.000058997 -0.000323633 -0.000698389 0.000197269 -0.000182133 0.000114240 0.000019262 0.000006697 0.000053078 0.000007130 0.000008971 -0.000052990 -0.000043451 -0.000033029 -0.000113693 -0.000000318 0.000118779 0.000058535 0.000005921 0.000026783 -0.000023275 0.000002778 0.000002384 -0.000011622 0.000010870 0.000051407 0.000014353 0.000002803 0.000017363 -0.000033002 0.000000507 0.000025144 0.000013018 0.000001468 -0.000039227 -0.000006907 -0.000006958 -0.000037012 -0.000015240 0.000024213 -0.000025180 -0.000004295 -0.000005730 0.000001177 0.000049680 0.000005580 -0.000004642 0.000028089 0.000013194 0.000000156 -0.000043412 -0.000009855 0.000023846 -0.000006289 0.000002901 231.61619999999988 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,7,4,5,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26ClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s2s3;s6;s4;s1s3s4;s5;s7;s7;s8;s10s13;s11;s12;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000080977 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H9ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.61619999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,7,4,5,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26ClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s2s3;s6;s4;s1s3s4;s5;s7;s7;s8;s10s13;s11;s12;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12580.inp" -scrdir="/scratch/" chk=000080977-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 000080977 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 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| 0.000705 0.000150 0.007993 0.002458 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.301955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.3799841012 196 456 196 62 62 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 0 231.61619999999988 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,7,4,5,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26ClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s2s3;s6;s4;s1s3s4;s5;s7;s7;s8;s10s13;s11;s12;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611594 0.000000 2.704118 2.427182 0.000000 2.826789 2.484079 2.436870 0.000000 4.137416 1.385595 2.778233 1.453544 0.000000 4.024739 1.349140 1.404861 2.791549 2.344652 0.000000 5.147933 2.447381 2.456500 4.270861 3.710415 1.480232 0.000000 3.194303 3.771369 3.759384 1.424749 2.493882 4.215164 5.694994 0.000000 1.844288 2.767905 1.312886 1.437156 2.418778 2.330031 3.657263 2.553516 0.000000 5.306894 2.428128 4.207415 2.480323 1.429183 3.650869 4.875432 2.854813 3.739141 0.000000 6.464779 2.862033 3.762251 5.162208 4.247592 2.514611 1.421820 6.546265 4.841451 5.106120 0.000000 5.230725 3.737824 2.830783 5.108726 4.862301 2.517662 1.421054 6.508381 4.143603 6.140552 2.455993 0.000000 4.592651 4.234069 4.878464 2.442669 2.848644 5.024581 6.476812 1.398938 3.801581 2.459230 7.096082 7.473324 0.000000 5.483614 3.705939 5.055845 2.831470 2.450871 4.795430 6.129927 2.455966 4.262557 1.398145 6.474057 7.313090 1.430525 0.000000 7.594974 4.270468 4.909329 6.532295 5.655943 3.806383 2.452896 7.930312 6.089701 6.487208 1.408617 2.829182 8.504528 7.865333 0.000000 6.580275 4.900338 4.240793 6.491426 6.131090 3.809435 2.453219 7.900392 5.553581 7.328466 2.829098 1.410025 8.822248 8.568783 2.450270 0.000000 7.648931 5.117528 5.104996 7.105016 6.466795 4.314957 2.834728 8.529433 6.390935 7.480787 2.448953 2.448975 9.281764 8.814459 1.416481 1.415031 0.000000 2.753693 4.656544 4.123886 2.178129 3.480569 4.869511 6.322090 1.094237 2.815445 3.949011 7.314427 6.952052 2.176294 3.455641 8.663333 8.361629 9.129539 0.000000 6.262665 2.626615 4.816447 3.461915 2.167090 3.970087 4.951628 3.948321 4.585323 1.093727 4.869478 6.318831 3.463294 2.184707 6.174050 7.369602 7.312486 5.042443 0.000000 6.720858 2.496962 4.095423 4.968970 3.818574 2.705086 2.168682 6.265569 4.961482 4.414180 1.094011 3.438361 6.610520 5.810650 2.187458 3.922884 3.449172 7.146459 4.003511 0.000000 4.445873 4.054250 2.443001 4.873460 4.947035 2.712631 2.169266 6.198463 3.686649 6.325553 3.439227 1.093818 7.309047 7.360839 3.922811 2.187399 3.448053 6.480744 6.680306 4.327641 0.000000 5.206294 5.328752 5.864817 3.437541 3.943460 6.099283 7.559456 2.164954 4.709035 3.442912 8.190697 8.523219 1.094957 2.188856 9.599204 9.885053 10.370863 2.511574 4.362038 7.691911 8.306784 0.000000 6.546631 4.588554 6.123906 3.926644 3.444054 5.768195 7.035589 3.439874 5.357668 2.163065 7.232529 8.277544 2.187099 1.095294 8.592179 9.487742 9.631181 4.352285 2.523405 6.462465 8.388161 2.508134 0.000000 8.587103 4.919569 5.885598 7.307941 6.288094 4.685471 3.445133 8.669641 7.007802 6.935528 2.172814 3.924734 9.112316 8.332850 1.095554 3.442965 2.180854 9.472259 6.460723 2.523445 5.018356 10.199325 8.956089 0.000000 6.942356 5.868905 4.875886 7.241981 7.033237 4.689014 3.444922 8.619941 6.165883 8.289353 3.924516 2.173503 9.632441 9.483392 3.443330 1.095419 2.179848 8.977067 8.394287 5.018289 2.522148 10.671809 10.436832 4.348572 0.000000 8.671150 6.189046 6.173453 8.200775 7.547879 5.410825 3.930596 9.625239 7.468035 8.527170 3.441032 3.441489 10.370415 9.874684 2.182301 2.181349 1.095868 10.218945 8.304825 4.356978 4.356074 11.460752 10.667144 2.512351 2.512014 0.000000 C14H9ClN2 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 0 231.61619999999988 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,10,7,4,5,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26ClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s2s3;s6;s4;s1s3s4;s5;s7;s7;s8;s10s13;s11;s12;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7911674 0.2569869 0.1939788 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= 6857 LenP2D= 22771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.80D-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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1107.28418954583 -1107.23511080894 0.049078736892 -1107.41048557948 -0.175374770540 -1107.46615032985 -0.055664750372 -1107.50566146115 -0.039511131296 -1107.51105285196 -0.005391390814 -1107.51172047395 -0.000667621989 -1107.51177403856 -0.000053564607 -1107.51179115228 -0.000017113717 -1107.51182627845 -0.000035126176 -1107.51182549652 0.000000781936 -1107.51182668317 -0.000001186656 -1107.51182672010 -0.000000036932 -1107.51182675752 -0.000000037417 -1107.51182675899 -0.000000001466 -1107.51182675922 -0.000000000231 -1107.51182675920 0.000000000021 -1107.51182675924 -0.000000000043 -1107.51182676 18 1.102979492679e+03 -4.880272432723e+03 1.528401129184e+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=190200998. 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= 9.45D+02 1.91D+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= 1.66D+02 2.90D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.07D+00 1.48D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.03D-03 4.06D-03. 68 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 2.50D-07 5.94D-05. 20 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 2.75D-11 6.74D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 2.42D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 402 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.990 -13.421 196.065 0.018 -0.017 63.456 613.199 -34.271 448.146 0.072 -0.048 94.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1342S 2017-06-11T16:58:18.000+02:00 -100.71142 -14.02727 -14.01672 -10.01813 -9.99354 -9.97151 -9.95291 -9.93574 -9.93531 -9.93350 -9.92884 -9.92306 -9.91421 -9.91104 -9.91055 -9.90900 -9.90867 -9.19031 -7.01579 -7.00292 -7.00185 -0.93311 -0.84823 -0.80817 -0.78081 -0.76797 -0.72187 -0.70944 -0.68183 -0.67817 -0.61609 -0.60742 -0.56764 -0.54832 -0.54201 -0.51012 -0.49366 -0.47230 -0.45119 -0.43089 -0.41821 -0.41469 -0.40720 -0.40262 -0.39249 -0.38033 -0.37552 -0.35221 -0.34992 -0.34051 -0.33561 -0.31769 -0.31423 -0.30337 -0.27873 -0.27669 -0.26832 -0.26471 -0.24507 -0.23066 -0.21715 -0.21667 -0.11179 -0.09147 -0.04596 -0.03827 -0.03039 -0.02588 0.02183 0.08978 0.09421 0.10243 0.11650 0.11980 0.12411 0.12992 0.13496 0.13840 0.14542 0.15629 0.16942 0.18387 0.19584 0.19897 0.21142 0.21430 0.22807 0.23242 0.23412 0.24029 0.25535 0.26735 0.26963 0.27531 0.28246 0.28383 0.29872 0.30450 0.31612 0.32977 0.33146 0.33172 0.34236 0.34591 0.35585 0.35939 0.36170 0.36688 0.36867 0.38522 0.38957 0.38962 0.39445 0.40095 0.40171 0.41184 0.41564 0.41880 0.42451 0.43092 0.44301 0.45506 0.46498 0.49027 0.49132 0.49601 0.52812 0.53930 0.55748 0.57746 0.59372 0.59848 0.60062 0.60206 0.61848 0.63492 0.63689 0.66233 0.66658 0.66754 0.69071 0.69447 0.71333 0.72035 0.74097 0.75983 0.77995 0.82818 0.85186 0.89104 0.91425 0.93039 0.93859 0.95021 0.96255 0.97477 0.99055 0.99746 1.03913 1.04562 1.06152 1.11463 1.12880 1.13022 1.16631 1.18523 1.20146 1.20635 1.27857 1.29019 1.37060 1.42647 1.45927 1.48917 1.53624 5.87124 5.90686 5.92126 8.85347 22.24950 22.36027 22.48208 22.49974 22.55071 22.55502 22.57722 22.59883 22.65369 22.66501 22.68305 22.68737 22.74691 22.77504 31.51137 31.57240 217.76067 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 N N C C C C C C C C C C C C C C H H H H H H H H H -0.033170 -0.030870 0.057239 0.408274 0.071008 -0.153921 0.315489 -0.323284 -0.390967 -0.332477 -0.357914 -0.345583 -0.232636 -0.209285 -0.227281 -0.228492 -0.229822 0.259086 0.267832 0.273103 0.278590 0.237337 0.238561 0.228715 0.229899 0.230567 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 N N C C C C C C C C C C C C C C -0.033170 -0.030870 0.057239 0.408274 0.071008 -0.153921 0.315489 -0.064198 -0.390967 -0.064645 -0.084811 -0.066993 0.004701 0.029277 0.001434 0.001407 0.000745 0.00000 5.36667988e-01 -8.71858154e-01 9.04510839e-04 3.18989631e+02 -1.34206344e+01 1.96064567e+02 1.78989407e-02 -1.70865413e-02 6.34561918e+01 -7.1192 -2.9831 -0.0011 0.0015 0.0017 5.4412 44.7527 54.5216 100.7612 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 44.7517 54.5188 100.7591 102.4433 168.9244 192.5432 211.6427 278.3708 291.9500 299.7609 379.9508 405.2161 422.6595 463.0796 499.8820 535.6093 549.8129 563.7904 614.8112 615.8956 648.4567 696.2028 711.6776 719.1057 778.3898 779.5687 795.4339 815.9501 840.6382 865.3555 888.1103 939.3473 957.3333 973.1683 989.5523 1000.0927 1002.4449 1009.9075 1016.5866 1020.4043 1060.5361 1081.2467 1127.3568 1168.6009 1172.4034 1180.9437 1224.2009 1245.6360 1282.9656 1308.4206 1318.8824 1369.6870 1381.8305 1394.8073 1434.3838 1443.6054 1468.5701 1493.1377 1528.6142 1559.2622 1587.5736 1609.2281 1623.6662 3128.1382 3139.7359 3141.2518 3153.3040 3156.0557 3168.6664 3168.6977 3175.1473 3178.0259 4.1761 5.1584 5.9318 5.5536 5.2612 9.4491 8.2167 7.6000 5.3673 6.6285 7.9320 2.8630 3.5033 3.6338 8.3145 3.5260 8.0172 8.1768 6.4549 5.1916 7.0181 2.9902 1.9861 6.8236 1.5102 2.0627 9.1514 3.1481 6.8332 1.2457 1.6014 7.8995 1.4357 1.3621 6.2601 1.3757 1.3363 1.3322 2.7199 2.2333 2.8494 1.6305 1.6483 1.1358 1.0559 1.1190 3.7805 2.0896 3.6590 2.1650 1.6594 4.6343 4.8539 6.7728 2.6134 2.4703 3.2775 3.1659 7.0317 7.8703 6.4261 6.0924 6.8504 1.0853 1.0863 1.0895 1.0898 1.0943 1.0954 1.0952 1.0990 1.0999 0.0049 0.0090 0.0355 0.0343 0.0885 0.2064 0.2168 0.3470 0.2695 0.3509 0.6747 0.2770 0.3687 0.4591 1.2241 0.5960 1.4279 1.5313 1.4376 1.1603 1.7387 0.8539 0.5927 2.0790 0.5391 0.7386 3.4115 1.2349 2.8450 0.5496 0.7442 4.1068 0.7752 0.7601 3.6117 0.8107 0.7912 0.8005 1.6561 1.3701 1.8882 1.1231 1.2343 0.9139 0.8551 0.9194 3.3381 1.9103 3.5485 2.1838 1.7007 5.1225 5.4607 7.7633 3.1680 3.0331 4.1647 4.1586 9.6807 11.2740 9.5425 9.2955 10.6405 6.2573 6.3094 6.3341 6.3846 6.4222 6.4799 6.4788 6.5282 6.5450 0.5151 2.0099 0.9952 0.0128 0.0694 0.3835 0.1994 4.7003 0.5433 4.3057 7.6887 0.0002 0.7703 1.9999 5.3655 10.8371 8.7837 6.7060 0.3711 0.5651 26.7224 10.3179 73.9744 11.5917 27.9878 86.4673 60.9018 10.1433 0.1575 0.0006 0.1983 44.7155 5.3748 2.3013 0.9084 0.0004 0.0812 0.9476 1.8915 22.3261 0.4096 12.5734 1.2898 6.5603 0.0632 35.9735 21.3573 48.8556 4.8155 118.0981 71.5578 85.6762 13.8548 27.6142 79.7963 36.0499 60.3126 15.4528 246.0674 178.2818 7.5364 22.1649 16.2061 0.0350 3.5059 15.5748 6.9102 27.5858 3.9035 15.7884 22.9801 19.0763 17 7 7 6 6 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 0.10 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 -0.22 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 -0.27 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.41 0.00 0.00 -0.37 0.00 0.00 -0.16 0.00 0.00 -0.14 0.00 0.00 0.37 0.00 0.00 -0.48 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 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