Gaussian 09 GINC-KIMIK2032 CBGUSER 000236734 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.58629999999988 0 1 AuxInfo=1/0/N:17,16,14,12,10,8,9,15,7,6,11,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;;s7;s3s5s9;s8;s2s4s7;s10s12;s1s9;s2;s16;s5;s9;s9;s8;s10;s12;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23951.inp" -scrdir="/scratch/" chk=000236734.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236734 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 35 16 16 16 14 12 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 15.9949146 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 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 0 0 2 0 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 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 R30 R31 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 9 10 10 12 12 14 15 15 16 16 16 17 17 17 15 13 16 11 13 6 11 18 7 8 10 13 12 21 11 15 19 20 14 22 14 23 24 25 26 17 27 28 29 30 31 1.7916 1.3685 1.4758 1.2136 1.2244 1.4193 1.4161 1.0482 1.4226 1.4132 1.4115 1.4687 1.3875 1.0977 1.5176 1.522 1.1141 1.1142 1.3871 1.0955 1.4057 1.0923 1.0877 1.1082 1.1081 1.512 1.1036 1.1036 1.0971 1.0991 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 11 5 5 7 6 6 10 6 6 12 11 11 11 15 15 19 7 7 14 3 3 5 8 8 14 2 2 4 10 10 12 1 1 1 9 9 25 2 2 2 17 17 27 16 16 16 29 29 30 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 11 18 18 7 8 8 10 13 13 12 21 21 15 19 20 19 20 20 14 22 22 5 9 9 14 23 23 4 7 7 12 24 24 9 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 116.4664 126.363 115.7203 117.9167 119.1086 121.6867 119.2047 119.1196 121.6778 119.2026 120.3008 119.8193 119.8799 110.1964 110.6339 110.6125 110.2216 110.2208 104.8422 121.0838 118.5259 120.3903 123.1485 123.827 113.0245 120.8062 119.6151 119.5787 120.1887 112.2528 127.5585 119.4849 120.5087 120.0064 108.3896 108.1007 108.1006 112.0632 112.0652 107.9777 103.4937 107.5318 107.5302 113.8495 113.8448 110.0067 111.1455 111.521 111.538 107.8665 107.8728 106.6826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 11 11 18 18 6 6 18 18 5 5 8 8 5 5 7 7 6 6 13 13 6 6 10 10 6 6 21 21 15 15 19 19 20 20 11 11 11 19 19 19 20 20 20 7 7 22 22 8 8 23 23 2 2 2 27 27 27 28 28 28 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 16 16 16 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 4 7 17 27 28 7 8 7 8 3 9 3 9 10 13 10 13 12 21 12 21 14 22 14 22 2 4 2 4 14 23 14 23 3 5 3 5 3 5 1 25 26 1 25 26 1 25 26 12 24 12 24 10 24 10 24 29 30 31 29 30 31 29 30 31 -0.0002 -179.9997 -179.9976 -59.2087 59.2197 179.9903 -0.0108 0.0029 -179.9981 -0.0153 179.9816 179.9718 -0.0313 179.9974 -0.0066 -0.0015 179.9944 -179.9974 0.0027 0.0015 -179.9984 0.0008 -179.9978 -179.9952 0.0061 -179.9931 0.0074 0.0028 -179.9967 -0.0008 -179.9997 179.9991 0.0002 -0.0863 179.9168 -122.231 57.7721 122.0431 -57.9538 179.9979 60.787 -60.7902 -57.6142 -176.8251 61.5978 57.6374 -61.5734 176.8494 -0.0001 179.9966 179.9986 -0.0048 0.0001 -179.9966 179.999 0.0023 -179.7386 -59.3327 59.836 63.8513 -175.7428 -56.5741 -63.3327 57.0732 176.2419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7752 LenP2D= 24950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.82D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00473 0.00494 0.00604 0.00687 0.01000 0.01200 0.01439 0.01464 0.01477 0.01655 0.01737 0.01837 0.02039 0.02053 0.02096 0.02108 0.02127 0.02143 0.02186 0.04084 0.04335 0.05294 0.05433 0.05639 0.05720 0.05814 0.05846 0.05899 0.09035 0.11141 0.12655 0.13471 0.14627 0.15578 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16049 0.16229 0.18782 0.21916 0.22008 0.22169 0.22537 0.22838 0.23218 0.23680 0.24623 0.24919 0.25052 0.25196 0.26185 0.30355 0.30805 0.31455 0.32151 0.32170 0.32796 0.32835 0.33290 0.33294 0.33513 0.33754 0.33788 0.34053 0.34213 0.34505 0.34548 0.35074 0.36241 0.36802 0.37788 0.39817 0.40854 0.42102 0.42899 0.44452 0.46480 0.47196 0.50156 0.55281 0.77205 0.85350 0.95708 RFO step: Lambda=-5.93474689D-07. 1 2 3 0.00119377 0.00000105 0.00000000 0.00000050 0.00000010 0.00000010 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 R30 R31 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 3.57321 2.61870 2.83034 2.39716 2.40789 2.67037 2.63298 1.96709 2.72601 2.69003 2.68774 2.79923 2.65863 2.06165 2.90496 2.89035 2.09164 2.09166 2.65412 2.06551 2.67773 2.07065 2.06813 2.07456 2.07464 2.88031 2.08756 2.08754 2.08839 2.08481 2.08481 2.02960 2.24444 1.97229 2.06645 2.07210 2.13364 2.07745 2.08284 2.11081 2.08953 2.09729 2.06886 2.11704 1.93025 1.91672 1.91583 1.92065 1.92025 1.85888 2.11377 2.06121 2.10821 2.18117 2.12883 1.97319 2.11451 2.07572 2.09296 2.11455 1.98215 2.18649 2.08051 2.09916 2.10352 1.90341 1.85105 1.85060 1.96529 1.96569 1.92051 1.86072 1.88734 1.88746 1.96806 1.96816 1.88888 1.91262 1.93790 1.93793 1.89006 1.89008 1.89396 -0.00100 -3.14056 3.13767 -1.02485 1.01682 -3.14144 0.00005 0.00071 -3.14098 -0.00151 3.14037 3.13949 -0.00181 3.14156 0.00003 0.00006 -3.14147 -3.14150 0.00037 -0.00001 -3.14132 -0.00007 -3.14151 3.14146 0.00001 3.14002 0.00056 -0.00150 -3.14097 -0.00004 -3.14159 3.14126 -0.00029 -0.00771 3.13360 -2.13081 1.01050 2.11431 -1.02757 3.14127 1.09158 -1.09254 -1.02113 -3.07082 1.02824 1.02186 -1.02783 3.07123 0.00002 -3.14158 3.14146 -0.00014 0.00003 -3.14155 3.14158 0.00000 3.14111 -1.05489 1.05389 1.07257 -3.12344 -1.01466 -1.07333 1.01385 3.12264 -0.00014 0.00012 0.00009 0.00012 0.00024 -0.00005 0.00004 -0.00010 0.00006 0.00001 -0.00010 0.00010 0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00012 0.00011 0.00001 -0.00012 0.00007 -0.00002 -0.00005 0.00005 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00007 -0.00009 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00006 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00007 0.00005 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00113 0.00051 0.00014 0.00024 0.00025 -0.00026 -0.00002 -0.00011 0.00009 0.00001 -0.00019 -0.00011 0.00002 0.00003 0.00015 -0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00011 0.00001 -0.00001 0.00006 0.00005 0.00015 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00054 0.00037 0.00011 -0.00048 0.00014 0.00003 -0.00017 0.00017 -0.00013 -0.00004 0.00002 -0.00003 0.00001 -0.00015 -0.00034 -0.00019 0.00007 0.00011 0.00052 -0.00006 -0.00006 0.00012 0.00000 0.00010 -0.00010 0.00005 -0.00010 0.00005 -0.00023 -0.00004 0.00027 -0.00001 -0.00005 0.00006 0.00021 0.00020 0.00023 -0.00023 -0.00025 -0.00010 0.00012 0.00012 0.00009 -0.00006 -0.00008 -0.00017 -0.00043 0.00001 0.00004 0.00006 0.00008 0.00024 0.00078 -0.00079 0.00031 0.00037 0.00028 -0.00014 -0.00023 -0.00049 -0.00059 0.00044 -0.00055 0.00081 -0.00018 -0.00015 -0.00028 -0.00006 -0.00019 0.00015 0.00007 0.00006 -0.00002 0.00002 -0.00002 0.00014 0.00011 0.00057 -0.00109 0.00044 -0.00122 -0.00001 -0.00003 0.00007 0.00005 0.00031 0.00126 0.00054 0.00149 0.00022 0.00117 0.00017 -0.00008 0.00044 -0.00031 -0.00055 -0.00004 0.00044 0.00019 0.00071 0.00004 0.00000 0.00007 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00025 0.00006 0.00040 0.00006 -0.00013 0.00021 0.00039 0.00020 0.00054 0.00022 -0.00008 0.00012 -0.00008 0.00003 0.00004 0.00012 -0.00016 0.00002 0.00000 -0.00003 0.00033 0.00004 0.00000 0.00000 -0.00007 0.00001 0.00003 0.00001 0.00001 0.00006 0.00001 0.00002 0.00002 0.00004 0.00008 0.00000 0.00000 -0.00001 0.00006 0.00006 0.00000 0.00004 0.00015 -0.00019 0.00012 -0.00013 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00012 -0.00005 0.00001 -0.00008 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00025 -0.00025 -0.00002 0.00003 -0.00002 0.00011 -0.00001 -0.00009 0.00001 0.00002 -0.00003 -0.00001 -0.00014 -0.00018 0.00007 0.00009 0.00014 0.00012 0.00011 0.00011 -0.00012 -0.00009 -0.00011 0.00009 -0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00050 -0.00053 -0.00041 -0.00042 -0.00044 0.00017 0.00031 0.00053 0.00068 -0.00012 0.00020 -0.00050 -0.00019 0.00027 0.00037 0.00013 0.00023 -0.00023 -0.00010 -0.00009 0.00005 -0.00010 -0.00001 -0.00020 -0.00010 0.00082 -0.00025 0.00092 -0.00016 0.00001 0.00007 -0.00013 -0.00007 -0.00136 -0.00166 -0.00146 -0.00177 -0.00147 -0.00178 -0.00024 -0.00010 -0.00042 -0.00007 0.00007 -0.00025 -0.00014 -0.00001 -0.00032 0.00002 0.00004 -0.00007 -0.00005 0.00003 0.00000 -0.00003 -0.00005 -0.00023 -0.00017 -0.00026 -0.00037 -0.00031 -0.00040 -0.00006 0.00000 -0.00010 -0.00092 0.00043 0.00027 0.00016 0.00028 -0.00021 0.00010 -0.00027 0.00011 0.00001 -0.00022 0.00021 0.00006 0.00003 0.00015 -0.00009 -0.00002 -0.00001 0.00003 0.00004 -0.00005 0.00002 0.00002 0.00008 0.00009 0.00023 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00053 0.00041 0.00026 -0.00066 0.00026 -0.00009 -0.00016 0.00019 -0.00013 -0.00006 0.00001 0.00002 -0.00002 -0.00013 -0.00022 -0.00024 0.00008 0.00003 0.00049 -0.00007 -0.00009 0.00016 0.00000 0.00035 -0.00035 0.00004 -0.00007 0.00003 -0.00012 -0.00005 0.00017 0.00000 -0.00003 0.00003 0.00020 0.00007 0.00005 -0.00017 -0.00016 0.00005 0.00024 0.00022 0.00020 -0.00017 -0.00016 -0.00028 -0.00034 -0.00002 -0.00001 0.00008 0.00009 0.00021 0.00128 -0.00132 -0.00011 -0.00005 -0.00016 0.00003 0.00008 0.00004 0.00009 0.00032 -0.00035 0.00030 -0.00036 0.00012 0.00009 0.00007 0.00004 -0.00008 -0.00003 -0.00003 0.00003 -0.00009 -0.00003 -0.00005 0.00000 0.00139 -0.00134 0.00135 -0.00137 0.00000 0.00003 -0.00006 -0.00002 -0.00105 -0.00040 -0.00092 -0.00028 -0.00125 -0.00061 -0.00007 -0.00018 0.00002 -0.00037 -0.00048 -0.00028 0.00030 0.00019 0.00039 0.00006 0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00005 -0.00003 0.00002 -0.00011 0.00014 -0.00031 -0.00044 -0.00019 0.00033 0.00020 0.00044 3.57229 2.61913 2.83061 2.39732 2.40817 2.67015 2.63308 1.96683 2.72612 2.69004 2.68752 2.79944 2.65868 2.06168 2.90511 2.89026 2.09163 2.09166 2.65415 2.06555 2.67768 2.07067 2.06815 2.07464 2.07473 2.88053 2.08756 2.08754 2.08838 2.08485 2.08485 2.02907 2.24485 1.97255 2.06579 2.07235 2.13354 2.07729 2.08303 2.11068 2.08947 2.09729 2.06887 2.11702 1.93012 1.91650 1.91559 1.92073 1.92028 1.85937 2.11370 2.06112 2.10837 2.18117 2.12917 1.97284 2.11455 2.07565 2.09299 2.11443 1.98210 2.18666 2.08051 2.09913 2.10355 1.90361 1.85111 1.85064 1.96512 1.96553 1.92056 1.86097 1.88756 1.88766 1.96789 1.96800 1.88860 1.91228 1.93788 1.93792 1.89014 1.89017 1.89417 0.00028 3.14130 3.13756 -1.02490 1.01666 -3.14142 0.00013 0.00075 -3.14088 -0.00120 3.14002 3.13979 -0.00217 -3.14150 0.00012 0.00013 -3.14143 -3.14158 0.00035 -0.00004 -3.14129 -0.00016 -3.14154 3.14140 0.00002 3.14141 -0.00078 -0.00015 3.14084 -0.00004 -3.14155 3.14121 -0.00031 -0.00876 3.13319 -2.13173 1.01022 2.11306 -1.02818 3.14120 1.09140 -1.09252 -1.02151 -3.07130 1.02795 1.02216 -1.02764 3.07162 0.00008 -3.14154 3.14146 -0.00016 0.00001 -3.14154 3.14153 -0.00003 3.14113 -1.05500 1.05403 1.07226 -3.12388 -1.01485 -1.07300 1.01406 3.12308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000044 0.003783 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.423342e-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 R30 R31 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 9 10 10 12 12 14 15 15 16 16 16 17 17 17 15 13 16 11 13 6 11 18 7 8 10 13 12 21 11 15 19 20 14 22 14 23 24 25 26 17 27 28 29 30 31 1.8909 1.3858 1.4978 1.2685 1.2742 1.4131 1.3933 1.0409 1.4425 1.4235 1.4223 1.4813 1.4069 1.091 1.5372 1.5295 1.1068 1.1069 1.4045 1.093 1.417 1.0957 1.0944 1.0978 1.0979 1.5242 1.1047 1.1047 1.1051 1.1032 1.1032 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 6 6 11 5 5 7 6 6 10 6 6 12 11 11 11 15 15 19 7 7 14 3 3 5 8 8 14 2 2 4 10 10 12 1 1 1 9 9 25 2 2 2 17 17 27 16 16 16 29 29 30 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 11 18 18 7 8 8 10 13 13 12 21 21 15 19 20 19 20 20 14 22 22 5 9 9 14 23 23 4 7 7 12 24 24 9 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 116.2878 128.5971 113.004 118.3989 118.7224 122.2483 119.0293 119.3382 120.9407 119.7211 120.1656 118.5367 121.2977 110.5952 109.8197 109.7692 110.0449 110.0222 106.5058 121.11 118.0984 120.7917 124.9717 121.9728 113.0556 121.1527 118.9298 119.9175 121.1548 113.5687 125.2764 119.2043 120.273 120.5227 109.0571 106.0573 106.0314 112.6027 112.6256 110.0372 106.6116 108.1367 108.1434 112.7617 112.7674 108.225 109.5851 111.0335 111.0351 108.2925 108.2937 108.5158 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 16 16 13 13 13 11 11 18 18 6 6 18 18 5 5 8 8 5 5 7 7 6 6 13 13 6 6 10 10 6 6 21 21 15 15 19 19 20 20 11 11 11 19 19 19 20 20 20 7 7 22 22 8 8 23 23 2 2 2 27 27 27 28 28 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 13 13 16 16 16 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 4 7 17 27 28 7 8 7 8 3 9 3 9 10 13 10 13 12 21 12 21 14 22 14 22 2 4 2 4 14 23 14 23 3 5 3 5 3 5 1 25 26 1 25 26 1 25 26 12 24 12 24 10 24 10 24 29 30 31 29 30 31 29 30 -0.0572 180.0592 179.7752 -58.7193 58.2593 -179.9915 0.0029 0.0408 -179.9647 -0.0867 179.9301 179.8794 -0.1037 -180.002 0.0019 0.0034 -179.9928 -179.9948 0.0214 -0.0004 -179.9841 -0.0039 -179.9954 179.9923 0.0008 179.9101 0.0321 -0.0861 180.0359 -0.0022 -179.9997 179.9811 -0.0165 -0.4418 179.5419 -122.0864 57.8973 121.1409 -58.8754 179.9816 62.5431 -62.5981 -58.5067 -175.9452 58.9136 58.5483 -58.8902 175.9685 0.0014 -179.9995 179.9927 -0.0083 0.0017 -179.9974 179.9992 0.0002 179.9725 -60.4409 60.3834 61.4535 -178.9599 -58.1356 -61.497 58.0896 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 241.58629999999988 AuxInfo=1/0/N:17,16,14,12,10,8,9,15,7,6,11,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;;s7;s3s5s9;s8;s2s4s7;s10s12;s1s9;s2;s16;s5;s9;s9;s8;s10;s12;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.819644 0.000000 4.524063 6.447778 0.000000 6.643365 2.248872 5.015564 0.000000 5.138961 4.239859 2.314720 2.708746 0.000000 6.503432 3.689446 2.924042 2.971876 1.419332 0.000000 7.549931 2.356324 4.332871 2.418416 2.450099 1.422648 0.000000 7.058865 4.798677 2.791646 4.377713 2.473626 1.413199 2.446020 0.000000 2.692003 6.329225 2.413864 4.294982 2.447420 3.818327 4.872244 4.496909 0.000000 8.874148 2.675838 5.282008 3.644705 3.735838 2.443492 1.411501 2.799077 6.183177 0.000000 4.071888 5.652935 1.213626 3.976702 1.416145 2.530495 3.793281 3.001925 1.517629 4.971256 0.000000 8.445861 4.938963 4.115655 5.129971 3.736365 2.429219 2.807768 1.387547 5.877326 2.412355 4.388516 0.000000 7.509407 1.368540 5.131673 1.224447 2.884390 2.524967 1.468688 3.805493 4.976020 2.484403 4.292512 4.276089 0.000000 9.273115 4.061994 5.205983 4.843536 4.239647 2.820497 2.436823 2.428799 6.609930 1.387111 5.217795 1.405693 3.767002 0.000000 1.791610 7.821608 2.750984 5.816264 3.769186 5.018301 6.217726 5.387300 1.522005 7.451669 2.492909 6.764733 6.459817 7.692707 0.000000 9.216216 1.475753 7.492683 2.654984 5.193146 4.937084 3.722018 6.158959 6.948100 4.149842 6.553718 6.398386 2.418870 5.534600 8.469910 0.000000 10.719741 2.346377 8.764847 4.116127 6.510199 6.035671 4.682976 7.105902 8.405950 4.685794 7.905630 7.081951 3.634769 5.992284 9.924787 1.512049 0.000000 5.105537 3.785371 3.221823 1.870392 1.048181 2.098680 2.583607 3.384569 2.544358 3.989005 2.119925 4.527197 2.432811 4.777591 4.040021 4.497547 5.911093 0.000000 2.862118 6.170450 3.148250 4.067240 2.721829 4.088893 4.965761 4.925297 1.114126 6.314143 2.176272 6.264310 4.867886 6.869721 2.174862 6.654624 8.128914 2.543148 0.000000 2.862334 6.172859 3.147108 4.070208 2.722854 4.089507 4.967077 4.924951 1.114170 6.315119 2.176032 6.263998 4.870192 6.870009 2.174884 6.657587 8.131738 2.545557 1.765957 0.000000 6.549911 5.794768 2.055751 5.082510 2.716625 2.178281 3.442953 1.097712 4.187192 3.896746 2.681979 2.155888 4.698435 3.421596 4.796340 7.100159 8.125807 3.749956 4.745756 4.744748 0.000000 9.705836 2.272930 6.324282 3.894597 4.608164 3.429977 2.160895 3.894571 7.032403 1.095535 5.921646 3.411270 2.670431 2.159119 8.370927 3.647551 3.871727 4.674244 7.080995 7.082297 4.992258 0.000000 9.012584 5.997677 4.529473 6.208537 4.619013 3.417455 3.900027 2.148541 6.560813 3.399775 5.044133 1.092265 5.368279 2.164441 7.268660 7.464869 8.085153 5.490941 7.015123 7.014378 2.474176 4.311596 0.000000 10.347048 4.683750 6.201707 5.779902 5.327331 3.908150 3.423952 3.410209 7.691113 2.153840 6.283553 2.165245 4.637498 1.087688 8.746258 6.115262 6.330628 5.848053 7.949432 7.949662 4.312585 2.493527 2.488816 0.000000 2.381501 8.212550 2.736884 6.305192 4.101351 5.221553 6.483544 5.414902 2.193535 7.640271 2.778136 6.751349 6.854083 7.763320 1.108156 8.939540 10.363908 4.504253 3.112845 2.554125 4.721539 8.598052 7.160311 8.786006 0.000000 2.381489 8.210685 2.737942 6.303271 4.100567 5.220920 6.482415 5.414997 2.193547 7.639313 2.778184 6.751409 6.852388 7.762867 1.108141 8.937326 10.361670 4.502859 2.554292 3.112887 4.722297 8.596847 7.160782 8.785591 1.792768 0.000000 8.884170 2.092098 7.473617 2.604627 5.183760 5.105106 4.028421 6.382035 6.736680 4.622864 6.478069 6.743614 2.671250 5.988072 8.244467 1.103563 2.203071 4.406766 6.275699 6.528195 7.259007 4.239156 7.817056 6.632315 8.837079 8.649439 0.000000 8.884645 2.092089 7.473962 2.604756 5.183906 5.105208 4.028444 6.382137 6.736796 4.622811 6.478306 6.743660 2.671310 5.988049 8.245124 1.103579 2.203028 4.406923 6.524887 6.278630 7.259147 4.239006 7.817110 6.632269 8.652605 8.835680 1.808059 0.000000 11.256885 3.333965 9.643155 4.803317 7.352041 7.001983 5.690186 8.129979 9.081270 5.773001 8.718252 8.160516 4.528324 7.087651 10.602729 2.164909 1.097123 6.658483 8.741112 8.743228 9.127399 4.968617 9.172711 7.422430 11.079339 11.077682 2.587846 2.584550 0.000000 11.118779 2.591075 8.921585 4.529103 6.733350 6.129219 4.751070 7.092496 8.736836 4.559798 8.134582 6.942480 3.895482 5.783773 10.239910 2.171067 1.099074 6.227003 8.592214 8.412172 8.136698 3.668529 7.899315 6.019329 10.571342 10.717327 3.114299 2.553107 1.775256 0.000000 11.119475 2.595588 8.925407 4.530773 6.736824 6.134130 4.756505 7.098271 8.738871 4.566945 8.137778 6.949309 3.899175 5.791253 10.241613 2.171235 1.099017 6.229478 8.410833 8.597004 8.142142 3.676508 7.906377 6.027356 10.721701 10.570726 2.550449 3.114579 1.775280 1.763322 0.000000 0.6051634 0.1851669 0.1422955 -10.03871 -10.01786 -9.97000 -9.96434 -9.95198 -9.93089 -9.92420 -9.91648 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22407 0.97372 1.01192 1.08120 0.91976 1.79743 1.78815 1.80312 0.22786 0.22844 0.22759 0.85436 0.73855 0.92506 0.86115 0.64747 0.97173 1.13234 0.85931 0.94758 0.89030 1.08722 1.09554 1.25933 0.24053 0.29491 0.46613 1.13241 0.85927 0.96899 0.84042 1.29190 1.11449 1.01638 0.40376 0.22048 0.37263 1.13240 0.85929 0.96323 0.85651 1.20590 1.17022 1.04772 0.35394 0.30170 0.39839 1.15916 0.83107 0.82019 0.78085 0.96203 1.00903 1.13959 0.10036 0.21359 0.47912 1.17439 0.81389 0.76541 0.33624 0.87371 0.90991 0.78791 -0.08977 -0.08568 0.18876 1.17421 0.81385 0.74455 0.47387 0.92136 0.88946 0.84504 -0.09425 -0.01801 0.25177 1.17431 0.81404 0.75153 0.54075 0.98020 0.89800 0.76659 0.14196 0.02904 0.23515 1.17422 0.81417 0.72242 0.64770 0.86178 0.89709 0.93758 0.05855 0.18036 0.21409 1.17438 0.81396 0.75532 0.55772 0.95113 0.93212 0.73542 0.17055 -0.00564 0.22104 1.17451 0.81405 0.79187 0.24934 0.86070 0.90466 0.73409 0.06830 0.03402 0.14919 1.17441 0.81405 0.75861 0.53415 0.92661 0.95236 0.73172 -0.04247 0.14400 0.23433 1.17449 0.81377 0.80353 0.17914 0.80865 0.94014 0.74964 0.06717 0.06960 0.16176 1.17435 0.81413 0.75220 0.51790 0.93126 0.93227 0.77101 0.06731 0.04276 0.24632 1.17434 0.81416 0.72903 0.77357 0.84301 0.80213 0.98699 0.09761 0.06705 0.30855 1.17443 0.81418 0.75333 0.59469 0.90504 0.69747 0.98088 0.05057 0.05002 0.20311 1.17419 0.81434 0.72688 0.67671 0.86241 0.93278 0.93841 0.11171 0.21942 0.22630 0.46577 0.15707 0.50240 0.23692 0.50238 0.23690 0.50134 0.18576 0.51112 0.21528 0.51710 0.24729 0.51866 0.24456 0.50624 0.21620 0.50625 0.21627 0.51348 0.25616 0.51348 0.25623 0.51052 0.27347 0.51020 0.25686 0.51026 0.25683 -4.4396 -0.4156 0.1426 4.4613 -109.8985 -102.5858 -107.1944 7.8490 -0.1636 -0.2524 -3.3390 3.9737 -0.6348 7.8490 -0.1636 -0.2524 -269.6730 89.4803 -18.8371 -98.9530 32.5997 -0.7042 -32.8246 11.8665 -3.4002 -0.6003 -7312.6297 -2124.9516 -143.1666 548.7005 110.8961 229.0720 -7.4428 103.5800 -12.6032 -1539.6750 -1156.2273 -424.2243 -13.7514 30.2142 71.8535 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 0 0 0 241.58629999999988 AuxInfo=1/0/N:17,16,14,12,10,8,9,15,7,6,11,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;;s7;s3s5s9;s8;s2s4s7;s10s12;s1s9;s2;s16;s5;s9;s9;s8;s10;s12;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.805457 0.000000 4.647170 6.544987 0.000000 6.525869 2.317524 4.994940 0.000000 5.238472 4.260056 2.361479 2.654702 0.000000 6.613477 3.741558 3.002645 2.965405 1.413098 0.000000 7.630628 2.399180 4.426875 2.449062 2.457031 1.442542 0.000000 7.233959 4.867177 2.900447 4.384112 2.483924 1.423501 2.469857 0.000000 2.793445 6.269924 2.457113 4.127852 2.445819 3.823755 4.861362 4.553481 0.000000 8.984022 2.740744 5.401141 3.703699 3.753648 2.472724 1.422289 2.830179 6.196084 0.000000 4.199036 5.643386 1.268525 3.862819 1.393313 2.528776 3.794092 3.044039 1.537240 4.995365 0.000000 8.640709 5.016551 4.248420 5.163845 3.759712 2.453244 2.830823 1.406886 5.947911 2.433638 4.448281 0.000000 7.510128 1.385755 5.196722 1.274203 2.883405 2.544098 1.481287 3.834916 4.911648 2.511205 4.260970 4.311962 0.000000 9.437692 4.144609 5.342567 4.904211 4.267965 2.855293 2.461664 2.459634 6.661157 1.404501 5.268914 1.416992 3.808248 0.000000 1.890861 7.780493 2.769914 5.657325 3.772755 5.042013 6.229716 5.470928 1.529507 7.494753 2.521238 6.872923 6.411665 7.780230 0.000000 9.113629 1.497753 7.562701 2.720030 5.205259 4.990809 3.777559 6.232858 6.840470 4.237914 6.517493 6.491651 2.449896 5.641136 8.369118 0.000000 10.637811 2.423158 8.909515 4.210794 6.577407 6.163531 4.811106 7.268442 8.338636 4.868026 7.928388 7.276230 3.714110 6.203798 9.868117 1.524194 0.000000 5.197013 3.739093 3.265471 1.765992 1.040941 2.056717 2.531798 3.365737 2.539869 3.948503 2.098685 4.509949 2.372422 4.754632 4.041754 4.451901 5.902390 0.000000 2.952256 6.080268 3.179770 3.883602 2.711390 4.073807 4.929487 4.955970 1.106850 6.296685 2.177624 6.304170 4.780089 6.889100 2.173715 6.517032 8.021557 2.535687 0.000000 2.952302 6.092509 3.174241 3.898514 2.717759 4.078547 4.937644 4.956223 1.106859 6.303423 2.176983 6.304787 4.792462 6.892652 2.173432 6.531083 8.033540 2.548669 1.773809 0.000000 6.747346 5.843856 2.155748 5.053392 2.709056 2.168038 3.452777 1.090976 4.255694 3.921113 2.726867 2.182716 4.708073 3.453479 4.898459 7.148261 8.262395 3.726765 4.787244 4.784311 0.000000 9.781912 2.334736 6.433975 3.964813 4.618140 3.453427 2.163789 3.923042 7.022308 1.093020 5.931249 3.432993 2.690841 2.176938 8.390356 3.745125 4.074323 4.623872 7.039584 7.047862 5.013911 0.000000 9.232153 6.082549 4.658464 6.241392 4.641327 3.439382 3.926553 2.161347 6.645759 3.427788 5.111734 1.095742 5.407704 2.181124 7.397567 7.566353 8.295504 5.477689 7.068536 7.067088 2.503826 4.343307 0.000000 10.524060 4.770301 6.350365 5.852297 5.362361 3.949692 3.452546 3.449922 7.751809 2.172583 6.345328 2.186505 4.682860 1.094408 8.848371 6.232656 6.562160 5.829481 7.975755 7.979067 4.358517 2.515759 2.519334 0.000000 2.434926 8.203205 2.769976 6.167340 4.120455 5.273140 6.526479 5.533468 2.198924 7.720958 2.822047 6.901474 6.832328 7.892711 1.097809 8.867277 10.344088 4.514487 3.105389 2.539751 4.861219 8.655686 7.334953 8.933763 0.000000 2.434586 8.194674 2.776387 6.158466 4.116680 5.269883 6.520785 5.533545 2.199240 7.715914 2.822843 6.901217 6.824185 7.889994 1.097854 8.857517 10.335394 4.507651 2.540602 3.105429 4.864302 8.649437 7.336584 8.931183 1.798990 0.000000 8.748728 2.119830 7.525145 2.660097 5.190368 5.154383 4.084690 6.450713 6.610232 4.711591 6.428317 6.834074 2.705551 6.094041 8.117787 1.104690 2.201453 4.363372 6.119655 6.388819 7.299186 4.336999 7.914403 6.750015 8.736149 8.539222 0.000000 8.741167 2.119909 7.518784 2.653181 5.183989 5.149956 4.082122 6.446928 6.601550 4.711565 6.421163 6.832016 2.702350 6.093739 8.111538 1.104678 2.201515 4.356648 6.363586 6.124711 7.294626 4.339071 7.912444 6.750935 8.544706 8.720673 1.789963 0.000000 11.056104 3.395324 9.723817 4.847064 7.367084 7.092469 5.792949 8.262135 8.929647 5.948887 8.675108 8.340816 4.576926 7.297897 10.451585 2.161883 1.105127 6.599245 8.548756 8.561581 9.226155 5.177698 9.372727 7.667250 10.964719 10.955328 2.549499 2.549855 0.000000 11.079399 2.678956 9.111249 4.637036 6.831255 6.292823 4.909888 7.297825 8.705918 4.780777 8.195627 7.183065 3.992011 6.040784 10.226476 2.178842 1.103234 6.239649 8.519116 8.341540 8.318574 3.910744 8.159739 6.299404 10.598120 10.741151 3.115540 2.549615 1.789910 0.000000 11.085316 2.678499 9.116145 4.640855 6.835784 6.296000 4.911534 7.300640 8.712340 4.780161 8.200946 7.184398 3.993849 6.040409 10.231266 2.178863 1.103236 6.244123 8.338270 8.537326 8.322074 3.907743 8.160991 6.297688 10.752947 10.594083 2.549841 3.115589 1.789925 1.790892 0.000000 0.5595287 0.1864998 0.1403778 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7734 LenP2D= 24800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.34D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1204.82045749566 -1204.75568341707 0.064774078595 -1205.05807412476 -0.302390707698 -1205.09067383035 -0.032599705587 -1205.15830749076 -0.067633660406 -1205.16197136608 -0.003663875320 -1205.16248496952 -0.000513603442 -1205.16258337281 -0.000098403295 -1205.16259837932 -0.000015006510 -1205.16263532840 -0.000036949076 -1205.16263515982 0.000000168576 -1205.16263551384 -0.000000354020 -1205.16263561954 -0.000000105693 -1205.16263564035 -0.000000020818 -1205.16263564208 -0.000000001723 -1205.16263564215 -0.000000000067 -1205.16263564214 0.000000000001 -1205.16263564 17 1.201097357585e+03 -5.329312398703e+03 1.674999514269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74667887e+00 -1.63511262e-01 5.60931466e-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 27 28 29 30 31 17 8 8 8 7 6 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 0.022344189 -0.028682728 -0.000930517 -0.012828428 0.008898434 0.000466653 0.035533999 0.066324183 -0.000704272 0.049757990 -0.046747881 -0.001927988 0.004340832 -0.007332518 -0.000186316 0.013137816 -0.011545712 -0.000510816 -0.002211653 0.000597886 0.000073382 0.018387348 0.005570149 -0.000545366 -0.002936907 -0.009992029 0.000092193 -0.012084054 -0.006522928 0.000337322 -0.045644315 -0.060038560 0.001059841 -0.005277608 0.010329082 0.000243623 -0.029408759 0.038329790 0.001201448 -0.004875169 0.010736508 0.000234046 -0.007829409 0.028963859 0.000447278 -0.000699205 0.002451639 0.000046520 -0.008865754 -0.003525711 0.000266895 -0.000684477 0.011224675 0.000104489 0.001105150 0.003818879 0.001948217 0.000983506 0.003868213 -0.001993178 -0.005458706 -0.003785548 0.000141561 0.002351364 -0.000058959 -0.000082758 0.001274669 0.002049854 -0.000027876 -0.004041813 0.002679584 0.000150766 -0.002687515 -0.002822704 -0.004108796 -0.002406473 -0.002851882 0.004236237 -0.000775995 -0.004032591 0.001112776 -0.000848450 -0.003997691 -0.001103788 -0.001616116 -0.005190254 0.000018350 0.001112821 0.000606544 0.003816342 0.000851122 0.000678418 -0.003876269 0.066324183 0.015605251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.17764809488 -1205.17767999719 -0.000031902311 -1205.17767986994 0.000000127245 -1205.17768014671 -0.000000276766 -1205.17768022652 -0.000000079810 -1205.17768024239 -0.000000015868 -1205.17768024270 -0.000000000312 -1205.17768024277 -0.000000000073 -1205.17768024273 0.000000000040 -1205.17768024 9 1.200310355441e+03 -5.299857901272e+03 1.660728480507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -100.682348 -18.820880 -18.778607 -18.752577 -14.043090 -10.048014 -10.019811 -9.977072 -9.970122 -9.955144 -9.941377 -9.925343 -9.925316 -9.924898 -9.918022 -9.912977 -9.906629 -9.161073 -6.986757 -6.973236 -6.973049 -1.024632 -0.964320 -0.944886 -0.872613 -0.791168 -0.771239 -0.728591 -0.711015 -0.698337 -0.679069 -0.618218 -0.599172 -0.579701 -0.558022 -0.534113 -0.522962 -0.490931 -0.474893 -0.451099 -0.449881 -0.443522 -0.435808 -0.421652 -0.402809 -0.400739 -0.393728 -0.381384 -0.377869 -0.368711 -0.361972 -0.359974 -0.348286 -0.342984 -0.336771 -0.330888 -0.325968 -0.321481 -0.312939 -0.284771 -0.272247 -0.253510 -0.249271 -0.247548 -0.245007 -0.215519 -0.211710 -0.100811 -0.061771 -0.021078 -0.016397 -0.007852 0.038814 0.070603 0.080310 0.090270 0.096620 0.097575 0.102209 0.122837 0.131425 0.140900 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105.848607 105.843271 105.842192 561.745074 1.200310355441D+03 PT1876.700S 2017-12-15T20:50:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O N C 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 -0.025371 -0.273178 -0.220736 -0.289300 -0.494990 0.325226 -0.001852 -0.331568 -0.507969 -0.305989 0.219257 -0.227782 0.232091 -0.249506 -0.596433 -0.223736 -0.683163 0.377163 0.260683 0.260722 0.312896 0.273593 0.235611 0.236783 0.277560 0.277479 0.230356 0.230287 0.216017 0.232941 0.232906 0.00000 -10.04801 -10.01981 -9.97707 -9.97012 -9.95514 -9.94138 -9.92534 -9.92532 -9.92490 -9.91802 -9.91298 -9.90663 -9.16107 -6.98676 -6.97324 -6.97305 -1.02463 -0.96432 -0.94489 -0.87261 -0.79117 -0.77124 -0.72859 -0.71102 -0.69834 -0.67907 -0.61822 -0.59917 -0.57970 -0.55802 -0.53411 -0.52296 -0.49093 -0.47489 -0.45110 -0.44988 -0.44352 -0.43581 -0.42165 -0.40281 -0.40074 -0.39373 -0.38138 -0.37787 -0.36871 -0.36197 -0.35997 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V -100.68235 -18.82088 -18.77861 -18.75258 -14.04309 -10.04801 -10.01981 -9.97707 -9.97012 -9.95514 -9.94138 -9.92534 -9.92532 -9.92490 -9.91802 -9.91298 -9.90663 -9.16107 -6.98676 -6.97324 -6.97305 -1.02463 -0.96432 -0.94489 -0.87261 -0.79117 -0.77124 -0.72859 -0.71102 -0.69834 -0.67907 -0.61822 -0.59917 -0.57970 -0.55802 -0.53411 -0.52296 -0.49093 -0.47489 -0.45110 -0.44988 -0.44352 -0.43581 -0.42165 -0.40281 -0.40074 -0.39373 -0.38138 -0.37787 -0.36871 -0.36197 -0.35997 -0.34829 -0.34298 -0.33677 -0.33089 -0.32597 -0.32148 -0.31294 -0.28477 -0.27225 -0.25351 -0.24927 -0.24755 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22405 0.97397 1.01216 1.08121 0.92704 1.79756 1.78699 1.80297 0.22821 0.22899 0.22790 0.85162 0.71795 0.91972 0.89595 0.66962 0.98753 1.13239 0.85928 0.94999 0.90061 1.07829 1.08432 1.25639 0.25647 0.29492 0.46506 1.13252 0.85919 0.97232 0.86544 1.26301 1.09962 1.01575 0.40433 0.25930 0.38794 1.13249 0.85923 0.96535 0.87978 1.16891 1.16809 1.05108 0.34626 0.33639 0.41602 1.15914 0.83106 0.82255 0.76660 0.96914 1.02584 1.13041 0.08050 0.20997 0.46838 1.17441 0.81392 0.76468 0.35068 0.86745 0.90729 0.78503 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0.25081 0.51499 0.25001 0.50967 0.20998 0.50970 0.21041 0.51266 0.25441 0.51261 0.25433 0.50677 0.27691 0.50852 0.25966 0.50852 0.25967 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 29 30 31 Cl O O O N C 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 -0.077260 -0.277719 -0.259427 -0.323593 -0.463586 0.338985 0.016739 -0.340718 -0.489652 -0.308753 0.196060 -0.214401 0.236485 -0.246574 -0.561054 -0.221638 -0.671781 0.384164 0.260223 0.260653 0.315128 0.272294 0.234246 0.235000 0.280350 0.279893 0.232930 0.233060 0.216321 0.231822 0.231806 0.00000 -2.19442382e+00 -9.35756022e-02 6.97071818e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5777 -0.2378 0.1772 5.5855 -112.5753 -102.2534 -107.5564 9.5854 -0.1574 -0.2960 -5.1136 5.2083 -0.0947 9.5854 -0.1574 -0.2960 -287.6437 92.4107 -18.8601 -113.9193 35.7735 -0.3762 -32.8825 11.1156 -2.8395 -0.7559 -7296.5703 -2290.0458 -143.6460 652.0323 110.2265 318.0189 -10.5238 101.9351 -15.7267 -1583.7289 -1144.2826 -461.1354 -16.1373 29.6885 92.1764 0 -1205.1776802 7.301E-9 6.878E-5 -3.8018265,3.8722387,-0.0704122,7.1265142,-0.1170063,-0.2201035 C01 [X(C12H14Cl1N1O3)] -2.1944238 -0.0935756 0.0697072 @ -0.000064670 0.000126602 0.000002408 -0.000137078 0.000115652 -0.000063832 0.000039343 0.000117410 0.000055924 0.000130761 -0.000203761 -0.000113279 -0.000127311 0.000051017 -0.000008711 0.000067133 -0.000133641 -0.000000207 -0.000110290 0.000230951 -0.000054402 -0.000002046 -0.000004011 0.000002210 0.000017992 -0.000140023 0.000020537 0.000050158 -0.000064129 -0.000016164 0.000039404 -0.000100024 -0.000118049 -0.000044824 -0.000008222 -0.000000867 -0.000018365 0.000089778 0.000239164 0.000047267 0.000006319 0.000004188 0.000001089 -0.000112693 0.000004382 0.000085421 -0.000007465 -0.000000213 -0.000109397 -0.000015871 0.000002681 0.000096433 0.000072457 0.000036368 -0.000010030 0.000038123 -0.000015903 0.000007538 0.000037801 0.000034772 0.000009069 0.000005362 -0.000001110 -0.000009824 -0.000023039 -0.000001483 0.000007721 0.000004690 -0.000002830 -0.000004316 0.000001019 -0.000000288 0.000004658 -0.000007955 0.000033270 0.000007804 -0.000010618 -0.000037838 -0.000008245 -0.000038903 0.000016940 -0.000005003 -0.000031916 -0.000017700 0.000028779 -0.000001595 -0.000000898 0.000006356 0.000002610 0.000019420 0.000004473 0.000004074 -0.000018490 241.58629999999988 AuxInfo=1/0/N:17,16,14,12,10,8,9,15,7,6,11,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;;s7;s3s5s9;s8;s2s4s7;s10s12;s1s9;s2;s16;s5;s9;s9;s8;s10;s12;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000236734 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.58629999999988 0 1 AuxInfo=1/0/N:17,16,14,12,10,8,9,15,7,6,11,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;;s7;s3s5s9;s8;s2s4s7;s10s12;s1s9;s2;s16;s5;s9;s9;s8;s10;s12;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9479.inp" -scrdir="/scratch/" chk=000236734-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 000236734 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 35 16 16 16 14 12 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 15.9949146 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 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 0 0 2 0 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 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| 0.000247 0.000073 0.020693 0.007280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.611240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.6413737172 206 476 206 67 67 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 31 31 31 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 0 0 0 241.58629999999988 AuxInfo=1/0/N:17,16,14,12,10,8,9,15,7,6,11,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;;s7;s3s5s9;s8;s2s4s7;s10s12;s1s9;s2;s16;s5;s9;s9;s8;s10;s12;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.805458 0.000000 4.647170 6.544987 0.000000 6.525869 2.317525 4.994940 0.000000 5.238473 4.260056 2.361478 2.654702 0.000000 6.613477 3.741559 3.002645 2.965405 1.413098 0.000000 7.630629 2.399181 4.426875 2.449062 2.457031 1.442542 0.000000 7.233959 4.867177 2.900447 4.384111 2.483924 1.423500 2.469857 0.000000 2.793445 6.269925 2.457112 4.127852 2.445819 3.823756 4.861362 4.553481 0.000000 8.984022 2.740744 5.401141 3.703700 3.753648 2.472723 1.422289 2.830179 6.196084 0.000000 4.199037 5.643386 1.268525 3.862819 1.393312 2.528776 3.794092 3.044038 1.537240 4.995364 0.000000 8.640709 5.016551 4.248421 5.163845 3.759712 2.453243 2.830823 1.406886 5.947911 2.433638 4.448281 0.000000 7.510127 1.385755 5.196721 1.274203 2.883405 2.544098 1.481287 3.834916 4.911648 2.511205 4.260970 4.311962 0.000000 9.437691 4.144609 5.342567 4.904211 4.267965 2.855292 2.461663 2.459633 6.661156 1.404501 5.268914 1.416992 3.808247 0.000000 1.890861 7.780494 2.769914 5.657324 3.772755 5.042014 6.229717 5.470928 1.529506 7.494753 2.521239 6.872924 6.411665 7.780230 0.000000 9.113629 1.497754 7.562701 2.720030 5.205259 4.990810 3.777559 6.232858 6.840471 4.237915 6.517493 6.491652 2.449897 5.641136 8.369118 0.000000 10.637812 2.423158 8.909515 4.210795 6.577408 6.163531 4.811107 7.268442 8.338637 4.868027 7.928389 7.276230 3.714111 6.203797 9.868118 1.524194 0.000000 5.197014 3.739093 3.265471 1.765991 1.040941 2.056717 2.531798 3.365737 2.539870 3.948503 2.098685 4.509949 2.372421 4.754631 4.041754 4.451901 5.902390 0.000000 2.952257 6.080268 3.179770 3.883601 2.711390 4.073807 4.929487 4.955970 1.106851 6.296685 2.177624 6.304170 4.780088 6.889099 2.173716 6.517031 8.021557 2.535687 0.000000 2.952301 6.092510 3.174241 3.898514 2.717759 4.078548 4.937644 4.956223 1.106860 6.303424 2.176984 6.304788 4.792463 6.892652 2.173432 6.531084 8.033541 2.548670 1.773810 0.000000 6.747346 5.843856 2.155749 5.053392 2.709055 2.168038 3.452777 1.090975 4.255694 3.921112 2.726866 2.182715 4.708072 3.453478 4.898459 7.148261 8.262395 3.726765 4.787244 4.784311 0.000000 9.781913 2.334736 6.433975 3.964814 4.618140 3.453427 2.163789 3.923043 7.022308 1.093021 5.931249 3.432993 2.690841 2.176938 8.390356 3.745126 4.074323 4.623872 7.039584 7.047863 5.013911 0.000000 9.232152 6.082549 4.658464 6.241392 4.641327 3.439382 3.926552 2.161347 6.645759 3.427788 5.111734 1.095742 5.407704 2.181124 7.397567 7.566354 8.295504 5.477689 7.068536 7.067089 2.503825 4.343307 0.000000 10.524060 4.770301 6.350365 5.852296 5.362360 3.949691 3.452546 3.449922 7.751809 2.172582 6.345327 2.186504 4.682860 1.094408 8.848371 6.232656 6.562160 5.829481 7.975754 7.979067 4.358517 2.515759 2.519335 0.000000 2.434926 8.203205 2.769976 6.167340 4.120455 5.273140 6.526479 5.533468 2.198924 7.720957 2.822047 6.901474 6.832328 7.892710 1.097809 8.867276 10.344088 4.514487 3.105389 2.539751 4.861219 8.655687 7.334952 8.933762 0.000000 2.434587 8.194675 2.776387 6.158465 4.116680 5.269884 6.520785 5.533545 2.199239 7.715913 2.822844 6.901217 6.824185 7.889993 1.097854 8.857517 10.335395 4.507651 2.540603 3.105429 4.864302 8.649437 7.336584 8.931182 1.798990 0.000000 8.748728 2.119830 7.525145 2.660097 5.190367 5.154382 4.084690 6.450712 6.610232 4.711591 6.428316 6.834074 2.705551 6.094040 8.117787 1.104689 2.201454 4.363371 6.119654 6.388818 7.299186 4.336999 7.914403 6.750014 8.736149 8.539222 0.000000 8.741167 2.119909 7.518784 2.653182 5.183989 5.149957 4.082123 6.446928 6.601550 4.711566 6.421163 6.832016 2.702351 6.093739 8.111538 1.104679 2.201516 4.356648 6.363586 6.124711 7.294626 4.339071 7.912444 6.750935 8.544705 8.720673 1.789963 0.000000 11.056104 3.395323 9.723817 4.847065 7.367084 7.092469 5.792949 8.262135 8.929647 5.948887 8.675108 8.340816 4.576927 7.297897 10.451585 2.161882 1.105127 6.599245 8.548756 8.561581 9.226155 5.177698 9.372727 7.667250 10.964719 10.955328 2.549500 2.549855 0.000000 11.079399 2.678955 9.111248 4.637036 6.831255 6.292822 4.909888 7.297824 8.705918 4.780777 8.195627 7.183065 3.992011 6.040783 10.226476 2.178842 1.103234 6.239649 8.519116 8.341540 8.318573 3.910744 8.159739 6.299404 10.598120 10.741151 3.115540 2.549615 1.789910 0.000000 11.085316 2.678499 9.116146 4.640856 6.835784 6.296000 4.911534 7.300640 8.712341 4.780161 8.200946 7.184398 3.993849 6.040409 10.231266 2.178863 1.103236 6.244122 8.338270 8.537327 8.322074 3.907743 8.160991 6.297687 10.752946 10.594083 2.549841 3.115590 1.789925 1.790892 0.000000 C12H14ClNO3 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 0 0 0 241.58629999999988 AuxInfo=1/0/N:17,16,14,12,10,8,9,15,7,6,11,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;;s7;s3s5s9;s8;s2s4s7;s10s12;s1s9;s2;s16;s5;s9;s9;s8;s10;s12;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5595287 0.1864998 0.1403778 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= 9045 NPrTT= 45548 LenC2= 7734 LenP2D= 24800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.34D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1204.83385303418 -1204.69397598799 0.139877046194 -1205.05797569814 -0.363999710149 -1205.09667606766 -0.038700369519 -1205.17006550824 -0.073389440577 -1205.17640878035 -0.006343272119 -1205.17745324173 -0.001044461373 -1205.17761560511 -0.000162363388 -1205.17764001489 -0.000024409779 -1205.17768625461 -0.000046239718 -1205.17768592939 0.000000325221 -1205.17768653065 -0.000000601254 -1205.17768664753 -0.000000116884 -1205.17768670897 -0.000000061444 -1205.17768671151 -0.000000002535 -1205.17768671157 -0.000000000063 -1205.17768671162 -0.000000000048 -1205.17768671162 -0.000000000003 -1205.17768671 18 1.200310647848e+03 -5.299858709073e+03 1.660729000796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747237. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.70D-15 1.04D-09 XBig12= 4.58D+02 1.39D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.70D-15 1.04D-09 XBig12= 1.89D+02 2.61D+00. 93 vectors produced by pass 2 Test12= 9.70D-15 1.04D-09 XBig12= 5.59D-01 6.97D-02. 93 vectors produced by pass 3 Test12= 9.70D-15 1.04D-09 XBig12= 4.45D-04 2.46D-03. 70 vectors produced by pass 4 Test12= 9.70D-15 1.04D-09 XBig12= 7.46D-08 2.58D-05. 13 vectors produced by pass 5 Test12= 9.70D-15 1.04D-09 XBig12= 7.81D-12 2.83D-07. 2 vectors produced by pass 6 Test12= 9.70D-15 1.04D-09 XBig12= 1.43D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.554 -4.920 194.475 0.089 -0.009 78.594 387.369 -11.345 375.356 0.277 0.005 121.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1725.100S 2017-12-15T20:57:50.000+01:00 -100.68234 -18.82086 -18.77860 -18.75256 -14.04308 -10.04801 -10.01979 -9.97706 -9.97012 -9.95515 -9.94138 -9.92534 -9.92531 -9.92489 -9.91801 -9.91297 -9.90662 -9.16107 -6.98675 -6.97323 -6.97304 -1.02463 -0.96431 -0.94488 -0.87261 -0.79117 -0.77124 -0.72859 -0.71101 -0.69833 -0.67906 -0.61822 -0.59917 -0.57970 -0.55802 -0.53411 -0.52296 -0.49093 -0.47489 -0.45109 -0.44988 -0.44352 -0.43580 -0.42165 -0.40280 -0.40074 -0.39372 -0.38138 -0.37787 -0.36871 -0.36197 -0.35997 -0.34828 -0.34298 -0.33677 -0.33089 -0.32596 -0.32147 -0.31293 -0.28476 -0.27224 -0.25351 -0.24927 -0.24755 -0.24501 -0.21551 -0.21171 -0.10081 -0.06177 -0.02108 -0.01639 -0.00785 0.03882 0.07061 0.08032 0.09027 0.09662 0.09759 0.10221 0.12285 0.13143 0.14091 0.15226 0.15281 0.15530 0.15590 0.15668 0.16646 0.17307 0.17840 0.18301 0.18771 0.19710 0.20583 0.21485 0.21727 0.23048 0.24063 0.24809 0.25775 0.26096 0.26348 0.26983 0.27233 0.27938 0.28837 0.29270 0.29790 0.30940 0.31278 0.32390 0.32971 0.33833 0.34254 0.35564 0.35731 0.37260 0.37408 0.38685 0.38739 0.39674 0.40194 0.41770 0.42328 0.42676 0.43334 0.45486 0.45522 0.48463 0.48966 0.50473 0.51076 0.51918 0.53593 0.58574 0.59338 0.59596 0.60773 0.62350 0.65794 0.67383 0.68348 0.69736 0.70343 0.71413 0.73619 0.74545 0.78328 0.80151 0.81844 0.82275 0.83582 0.85534 0.87633 0.88374 0.89893 0.93176 0.93578 0.94091 0.96647 0.98100 1.00049 1.02342 1.03011 1.05102 1.05422 1.05925 1.06937 1.08176 1.09315 1.10597 1.13072 1.15786 1.17353 1.21680 1.26037 1.28464 1.29406 1.31902 1.39263 1.43402 1.48337 1.67380 1.69821 1.74096 5.90739 5.91456 5.93110 8.69226 22.27145 22.41549 22.48159 22.49307 22.53093 22.56637 22.58490 22.61039 22.63186 22.66074 22.68293 22.76368 31.51130 41.50204 41.53823 41.54462 217.57049 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 29 30 31 Cl O O O N C 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 -0.077257 -0.277691 -0.259500 -0.323560 -0.463522 0.339002 0.016828 -0.340810 -0.489771 -0.308826 0.196253 -0.214440 0.236468 -0.246580 -0.560995 -0.221712 -0.671697 0.384140 0.260227 0.260662 0.315150 0.272288 0.234254 0.234998 0.280324 0.279869 0.232945 0.233074 0.216292 0.231804 0.231785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C C C C C C C C C -0.077257 -0.277691 -0.259500 -0.323560 -0.079382 0.339002 0.016828 -0.025660 0.031117 -0.036538 0.196253 0.019813 0.236468 -0.011582 -0.000801 0.244307 0.008184 0.00000 -2.17971925e+00 -2.79106932e-01 -7.79595123e-04 2.25554173e+02 -4.91979810e+00 1.94475173e+02 8.92831506e-02 -8.67830360e-03 7.85936761e+01 -20.3617 -2.3259 -0.0013 -0.0010 0.0024 4.0790 7.8522 26.7566 39.9560 1 2 3 4 5 6 7 8 9 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