Gaussian 09 GINC-KIMIK2069 CBGUSER 000037757 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 197.57679999999993 0 1 AuxInfo=1/0/N:12,6,5,13,10,8,11,14,7,4,9,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:28ClONCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s3;s10;s1s11s13;s4;s5;s5;s6;s6;s8;s8;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-542.inp" -scrdir="/scratch/" chk=000037757.chk nprocshared=4 mem=3GB #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 000037757 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R29 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 8 9 4 12 22 5 7 15 6 16 17 8 18 19 9 10 20 21 11 13 23 14 24 25 26 27 14 28 1.7205 1.4296 1.3702 1.4661 1.4532 1.0199 1.5391 1.5156 1.1001 1.5306 1.0984 1.0986 1.5217 1.0964 1.0963 1.403 1.4048 1.0987 1.096 1.398 1.3969 1.0876 1.3922 1.0875 1.0953 1.0955 1.0942 1.3924 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 4 4 12 3 3 3 5 5 7 4 4 4 6 6 16 5 5 5 8 8 18 4 4 9 2 2 2 6 6 20 2 2 7 7 7 13 9 9 14 3 3 3 25 25 26 10 10 14 1 1 11 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 12 22 22 5 7 15 7 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 10 10 6 20 21 20 21 21 7 11 11 13 23 23 14 24 24 25 26 27 26 27 27 14 28 28 11 13 13 111.2442 110.6083 109.1528 109.2179 111.6238 112.0633 107.2873 113.2465 104.3153 107.7473 116.4415 108.6689 109.0358 107.6704 108.5909 105.9307 113.0946 108.3943 109.4555 108.8658 109.7035 107.1433 122.7052 119.3009 117.9567 111.1235 112.1604 106.3252 111.8233 108.6351 106.4476 121.8058 116.9199 121.1895 120.9765 120.3929 118.6285 119.8894 119.6505 120.4586 112.2924 108.7294 112.6521 107.0729 109.6318 106.1174 120.1201 119.0851 120.792 120.0867 120.0696 119.8433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 9 9 9 8 8 12 12 12 22 22 22 4 4 4 22 22 22 3 3 3 7 7 7 15 15 15 3 3 5 5 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 10 10 4 4 9 9 2 2 7 7 7 7 23 23 9 9 24 24 10 10 28 28 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 8 8 8 9 9 4 4 4 4 4 4 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 6 20 21 7 11 5 7 15 5 7 15 25 26 27 25 26 27 6 16 17 6 16 17 6 16 17 9 10 9 10 9 10 8 18 19 8 18 19 8 18 19 2 20 21 2 20 21 2 20 21 2 11 2 11 13 23 13 23 14 24 14 24 14 28 14 28 1 13 1 13 1 11 1 11 92.3783 -33.6131 -149.5804 -69.5245 113.7856 172.2051 -59.5675 58.5062 52.0147 -179.758 -61.6842 -54.1105 -172.408 70.2611 66.0409 -52.2566 -169.5874 59.0518 -62.6744 -177.702 -68.5414 169.7324 54.7048 174.5866 52.8603 -62.1672 -69.162 108.5717 58.2015 -124.0649 173.0381 -9.2283 60.4615 -178.7242 -62.1783 -177.2877 -56.4734 60.0726 -63.0149 57.7993 174.3453 -70.6771 55.501 172.6888 168.7765 -65.0454 52.1424 51.8246 178.0028 -64.8095 -0.3862 176.1635 -178.1487 -1.599 -177.4647 1.998 0.3763 179.839 178.5628 -1.8815 1.8511 -178.5932 0.5955 179.9928 -178.8765 0.5208 179.4114 -0.8395 -0.1406 179.6084 179.3839 -0.3652 -0.0029 -179.752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6325 LenP2D= 21536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.52D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00470 0.00613 0.00764 0.00959 0.01186 0.01347 0.01619 0.02079 0.02098 0.02143 0.02156 0.02159 0.02181 0.02192 0.02239 0.03218 0.03480 0.04697 0.04725 0.04984 0.05384 0.05903 0.06289 0.06683 0.07152 0.07619 0.07690 0.08504 0.08745 0.09728 0.11820 0.12229 0.12798 0.13628 0.14944 0.15952 0.15996 0.16014 0.16032 0.16146 0.16376 0.18830 0.19123 0.22294 0.22622 0.23924 0.24105 0.24692 0.24989 0.27303 0.29035 0.29291 0.29711 0.30627 0.33755 0.33843 0.33859 0.33970 0.34123 0.34140 0.34180 0.34228 0.34383 0.34586 0.35095 0.35130 0.35296 0.37034 0.38155 0.39044 0.40851 0.41725 0.44466 0.45327 0.46547 0.46684 0.47688 0.51234 RFO step: Lambda=-5.55678037D-07. 1 2 0.00081977 0.00000056 0.00000734 0.00000733 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.45390 2.80108 2.65750 2.80338 2.78362 1.94298 2.93129 2.89962 2.12096 2.91387 2.09706 2.09306 2.89653 2.09610 2.08814 2.69651 2.68071 2.09812 2.08450 2.67943 2.66819 2.07281 2.65046 2.06504 2.11365 2.08655 2.08577 2.65849 2.06533 2.05841 2.02825 1.93722 1.96108 1.90153 1.92777 1.93118 2.01341 1.84871 1.83852 2.00271 1.87913 1.89719 1.89980 1.91901 1.86043 1.98385 1.90599 1.92411 1.87698 1.89207 1.87743 2.17867 2.05731 2.04372 1.99428 1.89806 1.80057 1.93522 1.92817 1.90154 2.18133 1.99171 2.10971 2.14891 2.06367 2.07035 2.08429 2.07081 2.12799 1.99029 1.90803 1.91924 1.88896 1.87669 1.87708 2.05235 2.11723 2.11351 2.07552 2.08101 2.12656 1.36649 -0.80580 -2.82287 -0.91076 2.26234 2.94718 -1.10743 0.92149 0.67781 2.90639 -1.34788 -0.95768 -3.07455 1.15158 1.30027 -0.81661 -2.87366 0.97854 -1.13933 3.13493 -1.20072 2.96461 0.95568 3.05646 0.93860 -1.07033 -1.21120 1.83790 0.95437 -2.27971 2.98616 -0.24793 1.18046 -3.00700 -0.94787 -2.99621 -0.90048 1.15865 -0.96425 1.13148 -3.09258 -1.26404 0.88832 2.99832 2.90708 -1.22374 0.88625 0.88196 3.03432 -1.13887 -0.09934 3.00874 3.13409 -0.04102 -3.03078 0.08655 0.02554 -3.14031 3.13499 -0.02095 0.02349 -3.13245 0.00774 3.13463 -3.10951 0.01739 3.13843 0.01188 0.01168 -3.11488 3.12962 -0.02706 0.00269 3.12919 -0.00015 -0.00022 0.00014 0.00006 0.00006 0.00004 0.00007 -0.00005 0.00005 0.00005 0.00004 0.00001 0.00012 0.00003 0.00000 0.00015 -0.00003 0.00008 0.00001 -0.00013 0.00002 0.00003 0.00013 0.00003 0.00006 -0.00001 0.00005 0.00009 0.00003 0.00006 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00006 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00005 -0.00004 0.00003 -0.00002 0.00006 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00108 -0.00065 -0.00009 0.00036 0.00016 0.00012 0.00008 0.00007 0.00008 0.00008 0.00010 0.00007 0.00017 0.00007 0.00003 0.00003 0.00000 0.00015 0.00007 -0.00013 -0.00003 0.00000 0.00020 0.00011 0.00009 0.00011 0.00003 0.00019 0.00010 -0.00009 0.00006 -0.00026 -0.00020 -0.00002 0.00016 -0.00006 0.00008 -0.00007 -0.00012 0.00028 -0.00015 0.00014 -0.00021 -0.00009 0.00001 -0.00007 -0.00026 0.00002 0.00030 -0.00003 0.00007 -0.00022 0.00025 0.00000 -0.00025 0.00044 0.00045 -0.00033 0.00002 -0.00028 -0.00058 0.00054 0.00004 -0.00013 0.00010 0.00003 0.00020 -0.00007 -0.00014 0.00009 0.00009 -0.00016 -0.00003 0.00002 -0.00001 0.00034 -0.00016 -0.00017 0.00026 0.00018 -0.00045 0.00140 0.00168 0.00159 -0.00170 -0.00163 0.00036 0.00057 0.00049 0.00081 0.00101 0.00093 0.00055 0.00047 0.00053 0.00008 -0.00001 0.00005 0.00040 0.00059 0.00059 0.00014 0.00033 0.00033 0.00028 0.00048 0.00047 -0.00009 0.00048 0.00009 0.00065 -0.00003 0.00054 -0.00093 -0.00079 -0.00085 -0.00109 -0.00095 -0.00101 -0.00125 -0.00111 -0.00117 0.00048 0.00061 0.00006 0.00065 0.00078 0.00023 0.00043 0.00056 0.00001 0.00055 0.00049 -0.00002 -0.00007 -0.00041 -0.00044 0.00010 0.00008 -0.00007 0.00013 0.00001 0.00021 -0.00006 -0.00004 -0.00004 -0.00002 0.00005 0.00003 -0.00015 -0.00018 -0.00003 0.00000 -0.00005 -0.00002 -0.00015 -0.00042 0.00022 -0.00016 -0.00003 -0.00004 0.00017 -0.00021 0.00006 0.00021 0.00003 -0.00004 0.00031 -0.00002 -0.00003 0.00022 -0.00008 0.00010 -0.00003 -0.00021 0.00003 0.00007 0.00015 -0.00001 0.00008 -0.00014 0.00011 0.00008 0.00000 0.00022 -0.00004 0.00015 0.00059 0.00015 -0.00055 -0.00009 0.00034 0.00049 -0.00032 0.00010 0.00004 -0.00020 0.00035 -0.00018 -0.00012 -0.00012 0.00011 0.00022 -0.00034 0.00004 0.00009 0.00006 0.00005 -0.00013 0.00019 0.00009 -0.00009 -0.00024 -0.00007 0.00014 -0.00005 -0.00009 0.00015 0.00006 -0.00010 0.00004 -0.00004 -0.00005 0.00009 0.00006 -0.00035 -0.00003 0.00021 -0.00024 0.00038 0.00003 0.00022 -0.00024 0.00001 0.00004 -0.00005 -0.00005 0.00005 -0.00010 0.00058 0.00014 0.00033 0.00048 -0.00030 -0.00064 -0.00048 -0.00127 0.00067 0.00061 0.00038 0.00143 0.00137 0.00114 0.00009 -0.00045 -0.00022 0.00044 -0.00010 0.00013 0.00033 -0.00021 0.00002 -0.00025 -0.00058 -0.00023 -0.00057 0.00034 0.00001 -0.00040 -0.00084 -0.00054 -0.00003 -0.00047 -0.00017 -0.00008 -0.00052 -0.00021 -0.00006 0.00001 -0.00002 0.00012 0.00019 0.00016 0.00017 0.00024 0.00021 -0.00038 0.00008 -0.00006 0.00041 0.00016 0.00008 -0.00014 -0.00022 0.00002 0.00007 -0.00039 -0.00034 -0.00014 0.00005 -0.00006 0.00013 0.00010 0.00010 0.00005 0.00005 0.00016 0.00016 -0.00003 -0.00003 -0.00123 -0.00106 0.00013 0.00020 0.00013 0.00008 0.00024 -0.00015 0.00014 0.00027 0.00014 0.00003 0.00048 0.00006 0.00001 0.00026 -0.00009 0.00025 0.00004 -0.00034 0.00000 0.00008 0.00035 0.00010 0.00017 -0.00004 0.00014 0.00027 0.00010 0.00019 0.00003 -0.00010 0.00041 0.00014 -0.00039 -0.00015 0.00042 0.00042 -0.00044 0.00039 -0.00012 -0.00006 0.00014 -0.00027 -0.00011 -0.00019 -0.00016 0.00024 -0.00005 0.00001 0.00016 -0.00014 0.00029 -0.00013 -0.00004 0.00052 0.00034 -0.00057 -0.00006 -0.00013 -0.00060 0.00043 0.00018 -0.00007 0.00000 0.00007 0.00017 -0.00011 -0.00005 0.00015 -0.00026 -0.00019 0.00018 -0.00021 0.00037 0.00036 0.00005 -0.00041 0.00027 0.00022 -0.00050 0.00136 0.00174 0.00150 -0.00113 -0.00150 0.00069 0.00106 0.00018 0.00017 0.00054 -0.00033 0.00122 0.00108 0.00091 0.00150 0.00136 0.00119 0.00050 0.00015 0.00037 0.00058 0.00024 0.00046 0.00062 0.00027 0.00049 -0.00033 -0.00010 -0.00013 0.00010 0.00032 0.00055 -0.00133 -0.00163 -0.00139 -0.00112 -0.00142 -0.00117 -0.00132 -0.00162 -0.00138 0.00041 0.00062 0.00003 0.00076 0.00098 0.00039 0.00059 0.00081 0.00022 0.00018 0.00058 -0.00006 0.00033 -0.00025 -0.00035 -0.00004 -0.00014 -0.00004 0.00020 -0.00038 -0.00014 -0.00020 0.00001 -0.00010 0.00011 0.00015 0.00012 -0.00010 -0.00013 0.00013 0.00016 -0.00008 -0.00005 3.45267 2.80002 2.65764 2.80358 2.78375 1.94307 2.93152 2.89947 2.12110 2.91415 2.09720 2.09309 2.89701 2.09615 2.08815 2.69678 2.68062 2.09837 2.08454 2.67909 2.66819 2.07289 2.65081 2.06514 2.11383 2.08652 2.08591 2.65876 2.06543 2.05859 2.02828 1.93713 1.96149 1.90168 1.92738 1.93102 2.01383 1.84913 1.83808 2.00310 1.87901 1.89713 1.89994 1.91874 1.86032 1.98366 1.90583 1.92435 1.87693 1.89208 1.87760 2.17853 2.05759 2.04359 1.99424 1.89859 1.80092 1.93464 1.92812 1.90140 2.18073 1.99214 2.10989 2.14885 2.06367 2.07042 2.08446 2.07069 2.12794 1.99043 1.90778 1.91905 1.88915 1.87648 1.87744 2.05271 2.11728 2.11310 2.07580 2.08123 2.12606 1.36785 -0.80407 -2.82137 -0.91189 2.26085 2.94786 -1.10637 0.92167 0.67798 2.90693 -1.34821 -0.95645 -3.07347 1.15249 1.30177 -0.81524 -2.87247 0.97903 -1.13918 3.13530 -1.20014 2.96484 0.95613 3.05708 0.93887 -1.06984 -1.21152 1.83780 0.95424 -2.27962 2.98648 -0.24738 1.17913 -3.00863 -0.94926 -2.99733 -0.90190 1.15747 -0.96557 1.12985 -3.09396 -1.26364 0.88894 2.99835 2.90784 -1.22277 0.88664 0.88255 3.03513 -1.13865 -0.09916 3.00932 3.13403 -0.04068 -3.03103 0.08620 0.02551 -3.14045 3.13495 -0.02075 0.02310 -3.13259 0.00753 3.13464 -3.10961 0.01750 3.13858 0.01200 0.01157 -3.11501 3.12975 -0.02690 0.00260 3.12914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000041 0.005196 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.609348e-07 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 R29 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 8 9 4 12 22 5 7 15 6 16 17 8 18 19 9 10 20 21 11 13 23 14 24 25 26 27 14 28 1.8277 1.4823 1.4063 1.4835 1.473 1.0282 1.5512 1.5344 1.1224 1.542 1.1097 1.1076 1.5328 1.1092 1.105 1.4269 1.4186 1.1103 1.1031 1.4179 1.4119 1.0969 1.4026 1.0928 1.1185 1.1042 1.1037 1.4068 1.0929 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 4 4 12 3 3 3 5 5 7 4 4 4 6 6 16 5 5 5 8 8 18 4 4 9 2 2 2 6 6 20 2 2 7 7 7 13 9 9 14 3 3 3 25 25 26 10 10 14 1 1 11 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 12 22 22 5 7 15 7 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 10 10 6 20 21 20 21 21 7 11 11 13 23 23 14 24 24 25 26 27 26 27 27 14 28 28 11 13 13 117.938 116.2102 110.9948 112.3616 108.9498 110.4531 110.6483 115.3598 105.9232 105.3395 114.7466 107.6662 108.7012 108.8505 109.9514 106.5946 113.6661 109.2052 110.2433 107.5429 108.4077 107.569 124.8285 117.875 117.0967 114.2637 108.7511 103.1651 110.8798 110.4761 108.95 124.9811 114.1167 120.8774 123.1237 118.2398 118.6223 119.4212 118.6484 121.925 114.035 109.3223 109.9646 108.2297 107.5263 107.5487 117.5911 121.3083 121.0951 118.9186 119.2328 121.8431 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 9 8 8 12 12 12 22 22 22 4 4 4 22 22 22 3 3 3 7 7 7 15 15 15 3 3 5 5 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 10 10 4 4 9 9 2 2 7 7 7 7 23 23 9 9 24 24 10 10 28 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 8 8 8 9 9 4 4 4 4 4 4 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 6 20 21 7 11 5 7 15 5 7 15 25 26 27 25 26 27 6 16 17 6 16 17 6 16 17 9 10 9 10 9 10 8 18 19 8 18 19 8 18 19 2 20 21 2 20 21 2 20 21 2 11 2 11 13 23 13 23 14 24 14 24 14 28 14 28 1 13 1 13 1 11 1 78.2942 -46.169 -161.7386 -52.1829 129.6228 168.8609 -63.4509 52.7973 38.8358 166.524 -77.2278 -54.8709 -176.1588 65.981 74.4998 -46.7881 -164.6484 56.066 -65.2786 179.6182 -68.7961 169.8594 54.7562 175.1222 53.7777 -61.3255 -69.3965 105.3041 54.6813 -130.618 171.0942 -14.2051 67.6352 -172.2883 -54.3092 -171.6701 -51.5936 66.3855 -55.2475 64.829 -177.1919 -72.4244 50.8969 171.7908 166.5635 -70.1153 50.7786 50.5325 173.8537 -65.2524 -5.6918 172.3879 179.5701 -2.3502 -173.651 4.9591 1.4636 -179.9262 179.6219 -1.2001 1.3457 -179.4764 0.4433 179.6013 -178.1618 0.9962 179.8189 0.6807 0.6689 -178.4693 179.3138 -1.5507 0.1539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 197.57679999999993 AuxInfo=1/0/N:12,6,5,13,10,8,11,14,7,4,9,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:28ClONCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s3;s10;s1s11s13;s4;s5;s5;s6;s6;s8;s8;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.057257 0.000000 6.712200 3.219900 0.000000 6.053137 2.946242 1.466127 0.000000 6.858878 3.077898 2.486232 1.539074 0.000000 7.040569 2.434598 3.072028 2.609500 1.530621 0.000000 4.539133 2.423345 2.473066 1.515632 2.550929 3.219783 0.000000 5.920085 1.429552 3.712554 3.141429 2.546717 1.521742 2.998391 0.000000 4.000547 1.370244 3.174313 2.561962 3.152030 3.149507 1.403047 2.311001 0.000000 4.001150 3.678840 3.462829 2.520852 3.652511 4.544999 1.404819 4.276772 2.406264 0.000000 2.701806 2.359373 4.433933 3.844373 4.482330 4.433166 2.440210 3.320428 1.398027 2.786198 0.000000 6.526591 4.065983 1.453186 2.400228 3.772184 4.462448 2.893875 4.869881 3.691947 3.388776 4.661820 0.000000 2.701774 4.150401 4.650577 3.815130 4.840060 5.507261 2.438176 4.890435 2.781840 1.396859 2.409645 4.437221 0.000000 1.720478 3.640588 5.045704 4.332977 5.178548 5.463099 2.818667 4.505996 2.415055 2.417055 1.392192 4.980158 1.392428 0.000000 6.456869 4.005800 2.078056 1.100096 2.101485 3.483744 2.126929 4.127402 3.428479 2.551184 4.566422 2.602215 3.946763 4.770292 0.000000 7.896329 4.045559 2.747333 2.158105 1.098374 2.137721 3.473951 3.469504 4.195986 4.460785 5.546643 4.035891 5.743155 6.199313 2.357286 0.000000 6.683471 3.525466 3.421511 2.162978 1.098551 2.149825 2.752177 2.803591 3.373092 3.591784 4.528619 4.552844 4.680871 5.073233 2.426361 1.753742 0.000000 7.854025 3.359687 4.046343 3.522984 2.145668 1.096364 4.181355 2.143983 4.106167 5.432763 5.306559 5.470110 6.380497 6.329054 4.242485 2.420520 2.443499 0.000000 7.535545 2.633186 2.782085 2.880980 2.159303 1.096333 3.654180 2.154672 3.549478 5.032941 4.858126 4.181197 6.026615 5.955330 3.800853 2.460417 3.056067 1.764244 0.000000 5.547687 2.106093 4.354080 3.445421 2.792787 2.183089 3.059982 1.098689 2.445362 4.109232 3.204166 5.431544 4.589933 4.217263 4.269932 3.778868 2.604802 2.538415 3.082032 0.000000 6.500599 2.031155 4.547497 4.167967 3.474756 2.140732 4.041617 1.095981 3.169437 5.313391 3.960385 5.719272 5.814891 5.249918 5.175996 4.262006 3.747045 2.406151 2.501215 1.757888 0.000000 7.707777 3.990811 1.019899 2.042280 2.624028 3.255273 3.350374 4.235467 4.096588 4.295445 5.404985 2.031661 5.561764 6.025813 2.366099 2.457880 3.624921 4.055627 2.827733 4.910158 4.997674 0.000000 4.844050 4.581348 3.653858 2.724231 3.892537 5.052783 2.168499 5.054872 3.401194 1.087601 3.873448 3.428374 2.142405 3.392371 2.292377 4.488828 3.791667 5.881396 5.522169 4.887102 6.130964 4.318793 0.000000 2.859601 2.571571 5.173343 4.713633 5.184210 4.836975 3.419287 3.514386 2.154408 3.873643 1.087522 5.462951 3.398888 2.157750 5.532631 6.255942 5.259104 5.636140 5.199054 3.446273 3.865067 6.124127 4.960896 0.000000 6.802586 4.858492 2.125797 2.639429 4.043108 5.032346 3.201742 5.536009 4.283135 3.329606 5.197732 1.095310 4.454667 5.272377 2.362621 4.182519 4.671711 5.971071 4.889851 5.951632 6.474030 2.453811 3.020602 6.112030 0.000000 7.359045 4.721378 2.081891 3.342042 4.552353 5.074227 3.924063 5.560043 4.555228 4.459921 5.496869 1.095513 5.432113 5.886532 3.560949 4.669629 5.440575 6.050311 4.575874 6.251277 6.291634 2.315837 4.487193 6.190736 1.761937 0.000000 5.619063 3.777890 2.129306 2.771674 4.217126 4.764208 2.658299 4.826271 3.227410 2.998665 3.939486 1.094241 3.769682 4.178883 3.117513 4.712236 4.890602 5.836268 4.563787 5.330409 5.654533 2.957335 3.264952 4.711211 1.789530 1.750165 0.000000 2.865294 5.237554 5.499699 4.667298 5.726096 6.513886 3.414087 5.946245 3.868884 2.146998 3.400724 5.115534 1.087174 2.161184 4.598299 6.560649 5.487819 7.357957 7.050693 5.581204 6.877815 6.366492 2.446463 4.306180 4.951104 6.085742 4.454870 0.000000 1.0988477 0.3909248 0.3299397 -9.94126 -9.93034 -9.91075 -9.91028 -9.90849 -9.90679 -9.90007 -9.89579 -9.88902 -9.18600 -7.01127 -6.99792 -6.99729 -0.98126 -0.83989 -0.82760 -0.77051 -0.72912 -0.69259 -0.68266 -0.63761 -0.60722 -0.58071 -0.56278 -0.52619 -0.51824 -0.47146 -0.45915 -0.43759 -0.43309 -0.41904 -0.40990 -0.39953 -0.39388 -0.38016 -0.37197 -0.35873 -0.35355 -0.34883 -0.33660 -0.32565 -0.30724 -0.30421 -0.29170 -0.28536 -0.27655 -0.26973 -0.23257 -0.21809 -0.20602 -0.16740 -0.04259 -0.03782 0.02582 0.06245 0.07974 0.09884 0.10185 0.11265 0.11396 0.11922 0.12350 0.13697 0.13943 0.14981 0.15256 0.16473 0.17395 0.17607 0.17684 0.18348 0.18826 0.20174 0.20912 0.21299 0.21972 0.24779 0.24979 0.25804 0.25994 0.26407 0.27280 0.29249 0.29782 0.31010 0.31430 0.32767 0.33610 0.33994 0.35676 0.36176 0.36843 0.38093 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97427 1.00999 1.08696 0.92182 1.78431 1.80238 1.80240 0.22818 0.22715 0.22740 0.69596 0.92109 0.91866 0.54564 0.93815 0.95320 1.13222 0.85946 0.93850 0.89607 1.16963 1.17163 1.13292 0.29543 0.30015 0.33522 1.15937 0.83093 0.83801 0.77676 0.92962 1.07253 1.04638 0.10136 0.28493 0.23740 1.17430 0.81398 0.72501 0.65623 0.86908 0.91121 0.83847 0.10319 0.15514 0.01852 1.17427 0.81414 0.72411 0.63909 0.90405 0.87346 0.89773 0.18484 0.07279 0.20538 1.17424 0.81421 0.72750 0.59891 0.88240 0.87904 0.92400 0.12701 0.08421 0.14183 1.17432 0.81386 0.75333 0.37328 0.91588 0.86954 0.83384 -0.13245 -0.09886 0.08327 1.17435 0.81413 0.74628 0.60027 0.87237 0.88606 0.85732 0.07629 0.15155 0.16542 1.17436 0.81374 0.77209 0.30146 0.88718 0.86203 0.82058 -0.06488 0.09074 0.12854 1.17437 0.81400 0.75387 0.54004 0.92379 0.88808 0.81607 0.08209 0.21384 0.23901 1.17430 0.81395 0.74798 0.54610 0.91357 0.89708 0.84072 0.01196 0.18192 0.21025 1.17422 0.81436 0.73431 0.68643 0.93075 0.84923 0.92868 0.21567 0.13815 0.19181 1.17432 0.81406 0.74912 0.51304 0.93784 0.87713 0.82748 0.08853 0.08063 0.16726 1.17436 0.81396 0.75202 0.62228 0.80741 0.92196 0.87598 -0.07068 0.08931 0.17948 0.52520 0.26326 0.51944 0.26945 0.51671 0.26756 0.51700 0.29024 0.51290 0.25336 0.51908 0.28199 0.52137 0.25477 0.51448 0.23522 0.51934 0.22913 0.51140 0.21309 0.52029 0.29380 0.51748 0.25644 0.51533 0.23241 0.51638 0.23258 2.7087 1.0640 -2.3501 3.7406 -89.9661 -82.0790 -92.9132 0.0456 -2.2674 0.3442 -1.6467 6.2404 -4.5937 0.0456 -2.2674 0.3442 113.5006 -2.1798 -3.4146 30.7720 11.2336 -5.6978 18.7183 5.9924 -2.6858 9.3428 -3031.6245 -1026.8531 -415.5787 -33.5925 32.8802 -45.3732 -14.7588 18.3567 -1.0102 -637.0434 -572.7365 -231.3448 -11.7624 17.9887 -11.0555 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 0 0 197.57679999999993 AuxInfo=1/0/N:12,6,5,13,10,8,11,14,7,4,9,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:28ClONCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s3;s10;s1s11s13;s4;s5;s5;s6;s6;s8;s8;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150565 0.000000 6.777194 3.420013 0.000000 6.192689 3.113656 1.483484 0.000000 7.109494 3.207852 2.470100 1.551170 0.000000 7.311526 2.532549 2.984916 2.605038 1.541955 0.000000 4.666986 2.512903 2.479112 1.534414 2.607563 3.259344 0.000000 6.294521 1.482267 3.745446 3.213574 2.573801 1.532776 3.118304 0.000000 4.115101 1.406291 3.222138 2.625170 3.243604 3.235777 1.426934 2.475482 0.000000 4.101658 3.758070 3.435322 2.530245 3.743918 4.625184 1.418569 4.447101 2.427448 0.000000 2.790522 2.370135 4.462143 3.910566 4.615947 4.581891 2.474517 3.568484 1.417894 2.801590 0.000000 6.661196 4.350281 1.473030 2.510142 3.829050 4.428937 3.040608 5.003012 3.856114 3.485471 4.790704 0.000000 2.798414 4.242557 4.634323 3.857450 4.987445 5.663931 2.488964 5.155903 2.841615 1.411947 2.455270 4.514255 0.000000 1.827726 3.669656 5.019057 4.366309 5.312466 5.614413 2.839324 4.770268 2.435446 2.410956 1.402563 5.045741 1.406814 0.000000 6.544345 4.164947 2.152832 1.122363 2.149673 3.522861 2.127271 4.210967 3.471507 2.517002 4.598401 2.751596 3.928802 4.755825 0.000000 8.127647 4.217282 2.731520 2.163878 1.109718 2.171368 3.522029 3.510049 4.294401 4.525018 5.677360 4.040731 5.857628 6.312855 2.399160 0.000000 6.982621 3.568056 3.422868 2.175924 1.107599 2.184017 2.813510 2.795621 3.441755 3.731708 4.665510 4.659240 4.885337 5.248805 2.466104 1.777728 0.000000 8.241628 3.443328 3.943782 3.541210 2.175594 1.109206 4.275969 2.145849 4.241129 5.593675 5.531516 5.413149 6.637418 6.581780 4.311780 2.442393 2.544335 0.000000 7.625681 2.707104 2.612703 2.824667 2.185805 1.104999 3.588720 2.154089 3.527620 4.978097 4.867243 4.003183 6.020374 5.939854 3.807908 2.552810 3.100841 1.786423 0.000000 6.080668 2.118464 4.388027 3.502863 2.777055 2.189793 3.218187 1.110277 2.660815 4.356226 3.564538 5.608916 4.974846 4.622852 4.323307 3.761154 2.539888 2.562953 3.086229 0.000000 6.881006 2.039280 4.560166 4.237536 3.520044 2.179237 4.148062 1.103069 3.309844 5.473375 4.200977 5.806656 6.075535 5.514156 5.265195 4.325032 3.771245 2.424916 2.530206 1.801363 0.000000 7.787041 4.062944 1.028183 2.085871 2.535480 2.992133 3.372731 4.092701 4.091545 4.349183 5.399023 2.092700 5.609703 6.015830 2.575004 2.390289 3.588160 3.747260 2.477542 4.786148 4.809366 0.000000 4.961308 4.663389 3.587522 2.685305 3.936791 5.087546 2.165173 5.183943 3.420216 1.096882 3.898359 3.480874 2.163456 3.403548 2.197960 4.495630 3.901945 5.993854 5.432196 5.079698 6.254695 4.376981 0.000000 2.942145 2.537361 5.216539 4.784696 5.310694 4.986184 3.452427 3.748213 2.165705 3.894113 1.092772 5.600989 3.452152 2.186853 5.573695 6.390250 5.373529 5.855959 5.224392 3.784506 4.108598 6.101930 4.990914 0.000000 7.018245 5.196931 2.182419 2.815357 4.172402 5.076192 3.436707 5.746669 4.521685 3.530578 5.405670 1.118497 4.617519 5.423557 2.586876 4.232082 4.872562 5.999231 4.787405 6.214329 6.639867 2.609554 3.178632 6.322725 0.000000 7.442325 4.939642 2.113128 3.441283 4.570302 4.953417 4.038388 5.599428 4.662789 4.552901 5.568504 1.104157 5.495069 5.911831 3.745532 4.654380 5.509998 5.879165 4.306029 6.342629 6.265889 2.367269 4.568483 6.262614 1.800800 0.000000 5.699075 4.061768 2.120924 2.828272 4.265374 4.759590 2.757583 4.997565 3.377525 3.011968 4.046491 1.103742 3.769410 4.193396 3.165525 4.714522 4.975092 5.827301 4.409183 5.552956 5.791129 2.984161 3.224976 4.845216 1.792436 1.781102 0.000000 2.938715 5.334960 5.482453 4.716931 5.888917 6.684254 3.477411 6.223943 3.934531 2.189033 3.446211 5.179150 1.092928 2.182150 4.585889 6.685721 5.723815 7.639387 7.049744 5.984985 7.154241 6.437821 2.505545 4.359056 5.097236 6.146928 4.428862 0.000000 1.0635051 0.3707498 0.3119764 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= 171 171 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6298 LenP2D= 21341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.31D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1016.46315438512 -1016.53002187317 -0.066867488048 -1016.71472755969 -0.184705686519 -1016.71495839634 -0.000230836650 -1016.73412651978 -0.019168123444 -1016.73474263152 -0.000616111732 -1016.73477266040 -0.000030028888 -1016.73477658516 -0.000003924754 -1016.73486211080 -0.000085525644 -1016.73486206122 0.000000049585 -1016.73486231747 -0.000000256248 -1016.73486250308 -0.000000185611 -1016.73486251299 -0.000000009910 -1016.73486251327 -0.000000000285 -1016.73486251328 -0.000000000009 -1016.73486251328 0.000000000000 -1016.73486251 16 1.013635457826e+03 -4.412467539369e+03 1.370804867522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06569048e+00 4.18618054e-01 -9.24588145e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045289884 -0.009697654 0.005999914 -0.003499764 -0.011065889 0.019096746 -0.002753000 -0.009693342 0.005494683 0.004587390 -0.008628647 -0.008269920 0.003901702 -0.003388627 -0.000551268 0.001489250 0.003306828 -0.003783801 0.007592286 0.009887885 -0.007089162 0.027213906 -0.020467158 -0.003036694 -0.015872133 0.015966447 0.005302697 0.001135629 -0.002251586 -0.000179572 -0.004719736 -0.008110031 0.004604791 0.005056394 0.007121322 0.018369062 -0.007557281 0.012890705 -0.009111022 0.030905266 0.006993236 -0.003337524 -0.006327773 0.009348581 -0.012000836 0.006287983 0.004781206 -0.001594467 -0.004087807 0.000682726 -0.005453269 0.004763105 -0.005750437 -0.004024720 0.000022455 -0.000111719 0.006610984 -0.005219827 0.002067323 -0.005991494 0.000828418 -0.005472918 0.004608469 0.010739131 -0.002443413 0.000305508 0.003244300 0.004051427 -0.002364281 0.000865106 -0.003999397 0.002751720 -0.006032855 0.011886249 -0.009087671 0.002952820 0.003132071 0.005837888 -0.004983186 -0.002964592 -0.001707952 -0.005241895 0.001929404 -0.001398808 0.045289884 0.009740669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.75322526688 -1016.75325907511 -0.000033808239 -1016.75325684398 0.000002231132 -1016.75325992165 -0.000003077666 -1016.75325993988 -0.000000018228 -1016.75325995997 -0.000000020091 -1016.75325996052 -0.000000000556 -1016.75325996055 -0.000000000025 -1016.75325996057 -0.000000000027 -1016.75325996058 -0.000000000006 -1016.75325996 10 1.012647497773e+03 -4.369072087180e+03 1.349765295059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2.700447 2.868569 2.837968 2.818869 2.850150 2.788285 2.876804 2.859255 3.034433 3.025939 3.508595 5.410233 16.519439 16.515779 16.579982 34.856873 57.407971 57.411351 57.408041 57.393138 57.406793 57.405479 57.387246 57.389634 57.393148 57.394023 57.385784 80.073510 105.841908 561.913631 1.012647497773D+03 PT1268.800S Sat May 6 17:48:33 2017 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 27 28 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.005414 -0.231239 -0.277288 -0.265127 -0.489871 -0.353352 0.413994 -0.344062 0.214161 -0.445155 -0.337835 -0.663617 -0.229429 -0.166081 0.211540 0.211116 0.215732 0.192762 0.233743 0.198923 0.223866 0.250304 0.251523 0.275514 0.185911 0.226080 0.252265 0.251037 0.00000 -9.95135 -9.94040 -9.91756 -9.91524 -9.91400 -9.91186 -9.90854 -9.90555 -9.90010 -9.17610 -7.00181 -6.98818 -6.98782 -0.95554 -0.82770 -0.80319 -0.75619 -0.72805 -0.68964 -0.68069 -0.63836 -0.60687 -0.58101 -0.55700 -0.52691 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1.27803 1.33408 1.37179 1.39094 1.44796 1.49904 1.76985 5.88103 5.91332 5.91681 8.80821 22.29604 22.48564 22.52157 22.55279 22.57753 22.59793 22.65546 22.66877 22.67774 22.69683 22.78435 31.50558 41.56829 217.70913 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69709 -18.77767 -13.98208 -9.96753 -9.96464 -9.95135 -9.94040 -9.91756 -9.91524 -9.91400 -9.91186 -9.90854 -9.90555 -9.90010 -9.17610 -7.00181 -6.98818 -6.98782 -0.95554 -0.82770 -0.80319 -0.75619 -0.72805 -0.68964 -0.68069 -0.63836 -0.60687 -0.58101 -0.55700 -0.52691 -0.51503 -0.46370 -0.45198 -0.43619 -0.43017 -0.41379 -0.40539 -0.39610 -0.39064 -0.37666 -0.36858 -0.35479 -0.35003 -0.34288 -0.33559 -0.32938 -0.30915 -0.30499 -0.29523 -0.29002 -0.27108 -0.26368 -0.24422 -0.21923 -0.20137 -0.16829 -0.04467 -0.04191 -0.01114 0.05670 0.05929 0.08944 0.09592 0.10474 0.10706 0.10913 0.12358 0.12644 0.13015 0.14146 0.14857 0.15790 0.16497 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0.86166 0.00123 -0.74183 -0.02444 -0.64760 -0.56111 -1.62533 -1.20586 1.80615 -0.32609 -1.19475 -0.85167 -0.21483 -1.07201 1.18342 -0.71936 -0.86922 0.62706 -0.20805 -0.18895 -0.20236 0.44230 0.41495 -1.04151 1.37235 -0.36241 0.13062 0.48170 -1.32865 0.34689 0.60326 -0.60315 0.05450 0.24024 0.68772 1.00289 -0.29988 1.11891 -0.13297 -0.22009 -2.77199 -0.30378 -1.56143 0.04399 -0.42704 -1.37979 2.68014 0.70183 -0.35694 -0.00099 0.09489 -0.04198 -0.26052 -0.06579 0.05928 -0.11485 -0.01532 -0.11725 0.00389 0.04445 -0.02937 0.00188 0.03837 -0.08107 -0.00642 -0.01745 -0.05352 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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97454 1.01049 1.08695 0.92843 1.78305 1.80248 1.80204 0.22886 0.22752 0.22780 0.67224 0.91781 0.90961 0.59102 0.96600 0.96879 1.13231 0.85940 0.94240 0.90196 1.12879 1.15773 1.14674 0.29701 0.32431 0.37345 1.15933 0.83106 0.82922 0.76967 0.93764 1.07223 1.03710 0.13997 0.30485 0.25068 1.17437 0.81403 0.72574 0.64794 0.86086 0.89832 0.82777 0.08161 0.14249 0.03087 1.17430 0.81418 0.72269 0.65763 0.89473 0.87073 0.89310 0.17658 0.08722 0.20079 1.17427 0.81425 0.72602 0.61433 0.87609 0.87620 0.91880 0.12288 0.08110 0.14896 1.17436 0.81392 0.75188 0.38621 0.90856 0.86042 0.82602 -0.13317 -0.09459 0.09411 1.17445 0.81414 0.74816 0.61697 0.81408 0.88313 0.87475 0.07385 0.14575 0.16576 1.17446 0.81379 0.77056 0.35726 0.87412 0.83770 0.81380 -0.04675 0.08644 0.13113 1.17440 0.81402 0.75383 0.55409 0.91574 0.88439 0.80916 0.06180 0.20288 0.24258 1.17433 0.81401 0.74911 0.55560 0.89772 0.90000 0.83717 0.02292 0.16178 0.22142 1.17428 0.81443 0.73284 0.69150 0.93160 0.83572 0.91203 0.21837 0.13243 0.18877 1.17435 0.81411 0.74911 0.52939 0.92822 0.87628 0.82227 0.09374 0.10089 0.16993 1.17452 0.81396 0.75056 0.65787 0.75762 0.91282 0.85894 -0.05377 0.05132 0.16720 0.51590 0.28697 0.51418 0.27554 0.51248 0.26870 0.51086 0.29606 0.50869 0.25645 0.51409 0.29421 0.51623 0.26352 0.50725 0.23260 0.51523 0.24795 0.50730 0.21448 0.51072 0.30465 0.51283 0.26711 0.51205 0.23876 0.51190 0.23358 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 27 28 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.065492 -0.264105 -0.331756 -0.204011 -0.491955 -0.352888 0.412293 -0.311043 0.187471 -0.412890 -0.334053 -0.631964 -0.258291 -0.091034 0.197131 0.210274 0.218818 0.193087 0.234858 0.191701 0.220244 0.260154 0.236824 0.278222 0.184627 0.220065 0.249190 0.254523 0.00000 1.55039257e+00 3.85912960e-01 -8.41126292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9407 0.9809 -2.1379 4.5893 -91.2195 -82.8715 -92.4234 -1.6498 -0.7329 0.4828 -2.3814 5.9666 -3.5853 -1.6498 -0.7329 0.4828 142.9532 -5.5905 -2.5952 33.9449 6.8084 -4.6542 26.7429 5.2344 -3.6225 10.0454 -3285.6653 -1061.0668 -416.8804 -16.1854 81.0628 -27.1979 -11.2061 57.3625 3.5955 -674.9950 -604.1234 -237.4126 -11.3704 31.6130 2.5769 0 -1016.75326 3.066E-9 9.875E-5 -1.7704962,4.4360538,-2.6655576,-1.2266082,-0.5448574,0.358921 C01 [X(C11H14Cl1N1O1)] 1.5503926 0.385913 -0.8411263 @ 0.000148393 0.000028373 -0.000021727 0.000319706 -0.000130718 -0.000114853 -0.000035742 0.000032583 0.000059985 0.000003059 -0.000120434 -0.000073713 0.000013750 -0.000039207 -0.000003597 0.000126994 0.000040963 0.000009984 0.000120694 0.000230367 -0.000063012 -0.000296331 0.000027678 0.000254420 -0.000356084 -0.000054398 0.000084408 -0.000004062 -0.000067378 0.000022266 0.000227986 -0.000031132 -0.000032344 0.000038849 0.000053960 0.000114850 0.000115063 0.000060820 -0.000031680 -0.000342073 -0.000007862 0.000045614 -0.000062138 0.000056237 -0.000008682 0.000026831 0.000032076 -0.000022918 -0.000000254 -0.000011034 -0.000014582 -0.000003999 -0.000024496 -0.000036928 -0.000007109 -0.000015177 0.000005423 0.000006459 -0.000003720 -0.000093011 -0.000002770 -0.000004865 0.000003413 0.000044791 -0.000042583 -0.000002240 0.000019154 0.000029776 -0.000007341 0.000002332 -0.000023182 0.000017195 -0.000044409 0.000041738 -0.000043399 0.000039871 -0.000030920 -0.000028903 -0.000052970 -0.000026145 -0.000028459 -0.000045992 -0.000001319 0.000009830 197.57679999999993 AuxInfo=1/0/N:12,6,5,13,10,8,11,14,7,4,9,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:28ClONCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s3;s10;s1s11s13;s4;s5;s5;s6;s6;s8;s8;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000037757 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.57679999999993 0 1 AuxInfo=1/0/N:12,6,5,13,10,8,11,14,7,4,9,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:28ClONCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s3;s10;s1s11s13;s4;s5;s5;s6;s6;s8;s8;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6757.inp" -scrdir="/scratch/" chk=000037757-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037757 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000377 0.000092 0.012134 0.004405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.592937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.9060810917 176 404 176 56 56 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 28 28 28 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 0 0 197.57679999999993 AuxInfo=1/0/N:12,6,5,13,10,8,11,14,7,4,9,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:28ClONCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s3;s10;s1s11s13;s4;s5;s5;s6;s6;s8;s8;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150565 0.000000 6.777194 3.420013 0.000000 6.192688 3.113656 1.483484 0.000000 7.109494 3.207851 2.470100 1.551170 0.000000 7.311526 2.532549 2.984916 2.605038 1.541955 0.000000 4.666987 2.512903 2.479113 1.534413 2.607563 3.259343 0.000000 6.294521 1.482266 3.745446 3.213573 2.573801 1.532777 3.118303 0.000000 4.115100 1.406290 3.222138 2.625170 3.243605 3.235777 1.426934 2.475481 0.000000 4.101659 3.758070 3.435322 2.530245 3.743919 4.625184 1.418569 4.447100 2.427449 0.000000 2.790521 2.370135 4.462143 3.910566 4.615947 4.581891 2.474517 3.568484 1.417894 2.801590 0.000000 6.661196 4.350281 1.473029 2.510142 3.829050 4.428937 3.040608 5.003011 3.856114 3.485471 4.790704 0.000000 2.798414 4.242556 4.634323 3.857450 4.987445 5.663931 2.488964 5.155902 2.841615 1.411947 2.455269 4.514255 0.000000 1.827726 3.669655 5.019057 4.366308 5.312466 5.614412 2.839324 4.770267 2.435446 2.410956 1.402563 5.045741 1.406814 0.000000 6.544345 4.164946 2.152832 1.122363 2.149674 3.522861 2.127271 4.210966 3.471508 2.517001 4.598400 2.751596 3.928802 4.755825 0.000000 8.127647 4.217282 2.731520 2.163877 1.109717 2.171367 3.522029 3.510049 4.294401 4.525018 5.677359 4.040730 5.857628 6.312855 2.399161 0.000000 6.982621 3.568055 3.422868 2.175924 1.107599 2.184016 2.813509 2.795620 3.441755 3.731707 4.665510 4.659240 4.885337 5.248805 2.466105 1.777728 0.000000 8.241628 3.443328 3.943783 3.541210 2.175593 1.109206 4.275968 2.145849 4.241129 5.593675 5.531516 5.413149 6.637418 6.581780 4.311781 2.442393 2.544335 0.000000 7.625681 2.707105 2.612703 2.824666 2.185804 1.104998 3.588720 2.154089 3.527620 4.978096 4.867243 4.003182 6.020373 5.939853 3.807908 2.552809 3.100840 1.786423 0.000000 6.080668 2.118464 4.388027 3.502863 2.777055 2.189794 3.218187 1.110276 2.660815 4.356226 3.564538 5.608916 4.974846 4.622852 4.323307 3.761154 2.539888 2.562952 3.086229 0.000000 6.881005 2.039280 4.560166 4.237535 3.520044 2.179237 4.148061 1.103069 3.309843 5.473375 4.200976 5.806655 6.075534 5.514155 5.265195 4.325032 3.771245 2.424916 2.530206 1.801363 0.000000 7.787041 4.062945 1.028184 2.085872 2.535479 2.992132 3.372731 4.092701 4.091545 4.349184 5.399023 2.092700 5.609704 6.015830 2.575005 2.390288 3.588160 3.747260 2.477542 4.786148 4.809366 0.000000 4.961308 4.663389 3.587521 2.685304 3.936791 5.087545 2.165173 5.183942 3.420216 1.096882 3.898358 3.480874 2.163456 3.403548 2.197959 4.495630 3.901945 5.993854 5.432195 5.079698 6.254694 4.376981 0.000000 2.942145 2.537361 5.216539 4.784696 5.310694 4.986184 3.452427 3.748212 2.165704 3.894113 1.092772 5.600989 3.452151 2.186853 5.573695 6.390250 5.373529 5.855959 5.224393 3.784506 4.108597 6.101931 4.990913 0.000000 7.018245 5.196931 2.182418 2.815358 4.172402 5.076192 3.436707 5.746669 4.521685 3.530579 5.405670 1.118498 4.617519 5.423557 2.586876 4.232082 4.872562 5.999231 4.787405 6.214329 6.639866 2.609554 3.178632 6.322725 0.000000 7.442325 4.939642 2.113128 3.441283 4.570303 4.953417 4.038388 5.599428 4.662790 4.552901 5.568503 1.104156 5.495069 5.911831 3.745532 4.654380 5.509998 5.879165 4.306029 6.342629 6.265889 2.367270 4.568483 6.262614 1.800800 0.000000 5.699075 4.061769 2.120924 2.828272 4.265375 4.759591 2.757584 4.997566 3.377526 3.011969 4.046492 1.103742 3.769410 4.193396 3.165525 4.714522 4.975092 5.827302 4.409183 5.552957 5.791129 2.984161 3.224976 4.845216 1.792436 1.781102 0.000000 2.938715 5.334959 5.482453 4.716931 5.888917 6.684254 3.477412 6.223942 3.934531 2.189033 3.446211 5.179150 1.092928 2.182150 4.585889 6.685722 5.723815 7.639387 7.049743 5.984985 7.154241 6.437821 2.505545 4.359056 5.097236 6.146928 4.428862 0.000000 C11H14ClNO 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 0 0 197.57679999999993 AuxInfo=1/0/N:12,6,5,13,10,8,11,14,7,4,9,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:28ClONCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s3;s10;s1s11s13;s4;s5;s5;s6;s6;s8;s8;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0635053 0.3707498 0.3119764 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= 6786 NPrTT= 33746 LenC2= 6298 LenP2D= 21341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.31D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1016.50987419670 -1016.56721711461 -0.057342917909 -1016.73723428844 -0.170017173828 -1016.73721721318 0.000017075256 -1016.75254305040 -0.015325837212 -1016.75327323655 -0.000730186152 -1016.75330595620 -0.000032719648 -1016.75331237868 -0.000006422488 -1016.75331350056 -0.000001121878 -1016.75325677520 0.000056725366 -1016.75325707755 -0.000000302358 -1016.75325701150 0.000000066053 -1016.75325712449 -0.000000112992 -1016.75325712741 -0.000000002917 -1016.75325712759 -0.000000000182 -1016.75325712760 -0.000000000010 -1016.75325712761 -0.000000000007 -1016.75325713 17 1.012647523806e+03 -4.369072316499e+03 1.349765454474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 4160749568 MDV= 4039321603 LenX= 4039321603 LenY= 4039290186 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749108 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 2.95D+02 7.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 6.25D+01 1.22D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 4.93D-01 1.34D-01. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 4.27D-04 2.69D-03. 50 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 5.83D-08 2.71D-05. 4 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 5.66D-12 3.31D-07. 1 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 1.90D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.776 5.546 127.408 -1.856 13.400 95.209 313.597 11.951 223.803 -1.237 50.910 171.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1047.400S Sat May 6 17:50:57 2017 -100.69708 -18.77767 -13.98208 -9.96752 -9.96464 -9.95135 -9.94040 -9.91756 -9.91524 -9.91400 -9.91185 -9.90854 -9.90555 -9.90010 -9.17609 -7.00181 -6.98818 -6.98781 -0.95554 -0.82770 -0.80319 -0.75619 -0.72805 -0.68963 -0.68069 -0.63836 -0.60688 -0.58101 -0.55700 -0.52691 -0.51503 -0.46370 -0.45198 -0.43619 -0.43016 -0.41379 -0.40539 -0.39610 -0.39064 -0.37666 -0.36858 -0.35479 -0.35003 -0.34288 -0.33559 -0.32939 -0.30915 -0.30499 -0.29523 -0.29002 -0.27108 -0.26367 -0.24421 -0.21922 -0.20137 -0.16829 -0.04467 -0.04190 -0.01114 0.05670 0.05929 0.08944 0.09592 0.10474 0.10705 0.10913 0.12358 0.12644 0.13014 0.14146 0.14857 0.15791 0.16496 0.16606 0.17062 0.17262 0.17999 0.19618 0.20089 0.20240 0.21389 0.23889 0.24611 0.25002 0.25606 0.26268 0.27134 0.28748 0.29013 0.30759 0.31094 0.31902 0.32551 0.33114 0.34153 0.35594 0.36279 0.36403 0.36927 0.38451 0.39424 0.40122 0.40894 0.42803 0.42961 0.44409 0.44947 0.46194 0.47276 0.49126 0.49583 0.51175 0.52441 0.56035 0.57402 0.59392 0.61151 0.61964 0.62567 0.63512 0.67975 0.69543 0.72922 0.74087 0.75523 0.76959 0.79757 0.80416 0.87023 0.88552 0.89509 0.91802 0.94230 0.95320 0.96431 0.97426 0.99495 1.01103 1.02258 1.04687 1.05760 1.06743 1.10236 1.10700 1.11203 1.12768 1.14044 1.14573 1.17370 1.20915 1.22110 1.27804 1.33409 1.37179 1.39093 1.44797 1.49903 1.76985 5.88105 5.91333 5.91681 8.80821 22.29604 22.48564 22.52158 22.55279 22.57753 22.59793 22.65546 22.66877 22.67775 22.69683 22.78436 31.50558 41.56829 217.70913 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 27 28 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.065496 -0.264090 -0.331692 -0.204076 -0.492013 -0.352770 0.412350 -0.311144 0.187567 -0.412975 -0.334057 -0.632051 -0.258302 -0.091050 0.197157 0.210279 0.218832 0.193080 0.234829 0.191725 0.220249 0.260139 0.236825 0.278210 0.184655 0.220086 0.249209 0.254524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C C C C C C C C C -0.065496 -0.264090 -0.071553 -0.006920 -0.062903 0.075140 0.412350 0.100831 0.187567 -0.176150 -0.055847 0.021898 -0.003778 -0.091050 0.00000 -1.58782577e+00 3.60780192e-01 7.80463605e-01 1.85776247e+02 5.54565836e+00 1.27408262e+02 -1.85595439e+00 1.33998798e+01 9.52094299e+01 -17.5708 -4.8329 -0.0030 -0.0029 -0.0028 7.5353 54.6028 62.0354 102.9079 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 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|A|A|A|A|A|A 54.5782 62.0300 102.8565 138.7513 167.8070 181.8643 190.3419 223.1606 248.8156 297.2479 313.8345 330.3186 388.4254 400.6593 422.7676 467.3078 491.3305 549.1929 562.3129 589.2730 604.2485 675.4278 739.7845 747.2668 790.7683 814.4869 838.1915 865.2735 880.6482 930.7826 941.5378 947.3098 968.6310 1024.6353 1068.7349 1078.8455 1096.9541 1106.1486 1116.0418 1144.2252 1157.6343 1172.7830 1201.0317 1223.0161 1237.1907 1251.8006 1276.4443 1305.9122 1327.9632 1351.6829 1366.6919 1367.8398 1382.7706 1399.6633 1432.6453 1436.3914 1450.7693 1459.1121 1461.3974 1468.9032 1477.4122 1495.0330 1572.2071 1594.7209 2815.6104 2868.4520 2966.3449 2969.5569 2988.8895 3028.9408 3030.1736 3059.8111 3077.9652 3085.3111 3122.4805 3176.2461 3182.1317 3450.3319 5.1180 3.5159 2.3609 2.9130 2.7406 5.4076 2.5544 1.7890 3.9485 2.9284 3.8322 3.6099 4.0225 2.8099 3.4748 2.7619 3.5229 3.0415 3.0647 2.4913 2.9505 5.7158 3.7497 3.3938 3.4250 1.5124 3.0268 1.6048 1.5476 2.6767 2.0552 1.5292 2.5093 3.0145 2.0171 1.6794 1.6844 1.9741 1.6760 1.6979 3.6006 1.5549 2.1500 1.5386 1.4935 1.3870 1.1649 1.3487 1.7277 1.3877 1.5375 2.9938 1.5346 2.2757 1.1034 1.1555 1.1969 1.3357 1.1197 1.4186 1.3244 1.0628 8.1109 6.9575 1.0809 1.0570 1.0663 1.0624 1.0646 1.0965 1.0761 1.0966 1.0993 1.1008 1.0896 1.0949 1.0929 1.0746 0.0090 0.0080 0.0147 0.0330 0.0455 0.1054 0.0545 0.0525 0.1440 0.1524 0.2224 0.2321 0.3576 0.2658 0.3659 0.3554 0.5011 0.5405 0.5709 0.5097 0.6347 1.5363 1.2091 1.1166 1.2618 0.5911 1.2529 0.7079 0.7072 1.3663 1.0735 0.8085 1.3871 1.8647 1.3574 1.1517 1.1942 1.4231 1.2300 1.3098 2.8429 1.2600 1.8273 1.3559 1.3469 1.2805 1.1183 1.3551 1.7951 1.4938 1.6920 3.3002 1.7288 2.6267 1.3343 1.4046 1.4843 1.6754 1.4089 1.8034 1.7032 1.3996 11.8124 10.4250 5.0487 5.1242 5.5283 5.5197 5.6033 5.9273 5.8217 6.0489 6.1360 6.1736 6.2592 6.5079 6.5205 7.5371 0.5137 1.1558 1.4854 2.9433 1.0788 0.3693 1.4034 4.6036 1.3217 7.2751 5.1812 1.5961 1.1552 1.9816 30.6480 8.3273 14.0146 22.9996 11.8451 19.5583 32.2050 3.2746 6.3974 7.6443 6.0263 42.9858 17.8006 3.7230 21.6105 92.0366 38.0824 5.1211 20.5891 72.1220 16.4206 0.0503 7.5136 10.7422 13.2727 1.1131 40.4848 4.7262 60.8312 23.2206 13.6986 14.5180 3.2280 7.0809 39.1216 8.1227 11.8565 4.1219 2.5444 11.5843 8.9582 16.7848 39.7257 24.2060 7.0379 46.7569 28.5219 16.1926 38.9436 88.1166 82.3028 137.0375 45.6593 42.6815 72.1818 32.0780 32.4625 33.1207 38.2821 33.5234 10.9579 3.1019 0.1225 3.3122 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.13 0.14 -0.02 0.11 -0.13 -0.13 -0.03 0.03 0.01 0.02 -0.01 0.13 -0.03 0.09 0.07 -0.04 0.11 0.02 0.08 -0.10 0.08 0.02 -0.07 0.01 0.08 -0.10 0.03 0.07 -0.10 0.01 0.03 -0.05 -0.28 0.03 -0.01 0.03 0.02 -0.06 0.02 -0.01 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