Gaussian 09 GINC-KIMIK2067 CBGUSER 000273764 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 347.94529999999986 0 1 AuxInfo=1/0/N:17,12,16,19,15,13,20,18,11,14,9,10,4,3,1,2,8,6,7,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:25ClClClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;s5;s5;s1s9;s9;s8;s2s10;s10;s11s13;s12s13;s3s15;s14;s4s18s19;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18055.inp" -scrdir="/scratch/" chk=000273764.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 6 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 18 19 19 11 14 18 20 9 10 8 8 13 11 12 14 15 16 17 21 16 17 19 18 22 23 24 20 20 25 1.7044 1.7038 1.7072 1.7077 1.3806 1.3991 1.2203 1.2194 1.4754 1.4157 1.4013 1.4057 1.3979 1.3896 1.3932 1.0902 1.4075 1.4053 1.3961 1.3975 1.0934 1.0989 1.0978 1.4047 1.3995 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 5 5 11 5 5 14 1 1 9 9 9 17 8 8 16 2 2 10 10 10 18 11 11 13 12 12 13 3 3 15 14 14 20 4 4 18 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 7 13 13 11 12 12 14 15 15 9 16 16 17 21 21 16 17 17 10 19 19 18 22 22 13 23 23 13 24 24 15 20 20 20 25 25 18 19 19 119.199 125.0165 117.3878 117.5957 113.0953 125.4171 121.4179 121.6318 116.181 121.8446 119.7038 120.6822 119.614 118.8461 120.9246 120.2294 119.1365 119.3894 121.4741 119.3414 120.8778 119.7797 117.9161 120.4314 121.6475 118.8326 121.0226 120.1446 119.8146 120.6084 119.577 119.46 119.8125 120.7269 118.8649 120.5419 120.5919 119.7263 119.4073 120.8664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 6 6 7 7 5 5 12 12 5 5 11 11 5 5 15 15 5 5 14 14 1 1 9 9 9 9 21 21 8 8 17 17 8 8 16 16 2 2 10 10 10 10 22 22 3 3 15 15 14 14 25 25 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 9 9 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 11 12 14 15 16 17 16 17 1 16 1 16 17 21 17 21 2 19 2 19 18 22 18 22 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 20 25 20 25 3 20 3 20 4 19 4 19 4 18 4 18 -167.6884 15.3256 60.249 -126.3547 179.8935 -0.1195 -0.112 179.875 2.6578 -177.3319 179.7797 -0.21 177.0579 -2.903 0.3069 -179.654 -6.523 173.1038 -179.545 0.0819 -173.1583 6.0418 0.2228 179.4228 179.9824 0.1336 -0.028 -179.8769 -0.1663 179.9115 179.7949 -0.1274 -179.847 0.0033 0.1663 -179.9834 179.9449 -0.132 -0.0684 179.8546 179.4554 -0.1292 -0.1656 -179.7501 179.8043 -0.4442 0.6146 -179.634 0.0316 -179.8795 -179.719 0.3699 -179.9672 -0.0558 -0.3829 179.5285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53081 LenC2= 8528 LenP2D= 26550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.78D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00695 0.01624 0.01716 0.01971 0.01995 0.02022 0.02041 0.02056 0.02060 0.02069 0.02082 0.02087 0.02093 0.02118 0.02119 0.02119 0.02125 0.02136 0.02142 0.02716 0.09761 0.15895 0.15973 0.15997 0.16006 0.16044 0.19865 0.22218 0.23003 0.23808 0.24155 0.24510 0.24787 0.24935 0.25000 0.25002 0.25018 0.25039 0.25079 0.25367 0.26597 0.28069 0.31111 0.33295 0.33846 0.33980 0.34363 0.34546 0.34947 0.35018 0.35337 0.36033 0.40555 0.41992 0.42043 0.42501 0.44456 0.44837 0.45440 0.45532 0.45761 0.46188 0.46836 0.46884 0.50416 0.51318 0.83672 0.95479 RFO step: Lambda=-1.33112112D-07. 1 2 3 0.00226513 0.00000196 0.00000000 0.00000121 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.41048 3.41184 3.40680 3.40690 2.64887 2.67295 2.44134 2.44068 2.79553 2.68378 2.67488 2.67359 2.66198 2.64599 2.65579 2.06690 2.67055 2.66633 2.65910 2.66204 2.06527 2.06488 2.06460 2.67090 2.66617 2.06512 2.09787 2.16789 2.05629 2.05900 2.03187 2.15911 2.09191 2.12705 2.05683 2.09384 2.08740 2.08987 2.10592 2.09676 2.08948 2.09694 2.07117 2.08282 2.12919 2.09987 2.08460 2.09861 2.09320 2.08059 2.10931 2.06745 2.12273 2.09300 2.07513 2.12191 2.08614 2.07014 2.11886 2.09418 2.08855 2.09988 2.09472 2.11910 2.06616 2.09791 -3.05076 0.11694 1.37825 -1.87563 -3.14152 -0.00109 -0.00058 3.13985 0.02206 -3.11842 3.13861 -0.00187 3.11692 -0.02244 0.00229 -3.13707 -0.08636 3.03965 -3.11334 0.01267 -3.04124 0.08688 -0.00971 3.11841 -3.14027 0.00238 0.00021 -3.14032 -0.00104 -3.14156 3.13831 -0.00221 3.14147 -0.00117 0.00107 -3.14157 -3.14105 -0.00050 -0.00066 3.13989 3.11985 -0.01282 -0.00629 -3.13896 3.14003 0.00047 0.01214 -3.12742 0.00148 -3.13359 3.14098 0.00591 -3.13825 -0.00298 -0.00556 3.12972 -0.00001 -0.00005 0.00004 0.00006 0.00013 0.00006 0.00005 0.00005 0.00003 -0.00003 0.00002 0.00009 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00019 0.00017 0.00024 0.00015 0.00009 0.00008 0.00008 0.00033 -0.00013 0.00009 0.00006 0.00003 0.00006 0.00005 -0.00001 -0.00008 -0.00011 0.00005 -0.00007 0.00001 -0.00001 -0.00002 0.00003 -0.00008 -0.00001 0.00000 0.00010 -0.00004 -0.00006 -0.00007 0.00005 0.00002 -0.00024 0.00019 0.00005 -0.00008 0.00010 -0.00002 0.00007 -0.00009 0.00002 -0.00014 -0.00014 0.00027 0.00010 -0.00007 -0.00002 -0.00006 -0.00001 0.00007 -0.00011 0.00007 0.00004 -0.00024 0.00007 0.00016 -0.00001 -0.00001 0.00002 -0.00006 0.00003 0.00003 -0.00005 -0.00003 0.00007 0.00075 0.00066 0.00188 0.00184 -0.00003 -0.00005 0.00001 -0.00001 -0.00009 -0.00011 -0.00001 -0.00003 0.00011 0.00008 0.00003 -0.00001 -0.00047 -0.00011 -0.00044 -0.00008 0.00019 0.00005 0.00013 -0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00004 -0.00001 0.00008 -0.00007 -0.00004 -0.00006 -0.00002 0.00008 -0.00001 0.00006 -0.00003 0.00037 0.00029 0.00000 -0.00007 0.00001 -0.00011 0.00015 0.00003 -0.00008 -0.00008 0.00004 0.00004 0.00001 0.00002 0.00008 0.00009 0.00001 -0.00006 0.00004 0.00007 0.00012 0.00006 -0.00001 0.00000 -0.00005 0.00007 -0.00005 0.00008 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00008 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00007 -0.00003 0.00001 -0.00005 -0.00008 -0.00001 0.00009 0.00009 -0.00010 0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00012 0.00006 -0.00010 0.00000 0.00009 0.00003 0.00004 -0.00007 0.00004 -0.00009 0.00005 -0.00008 0.00008 0.00001 -0.00004 0.00006 -0.00002 0.00014 -0.00004 -0.00010 -0.00006 0.00000 0.00006 -0.00011 0.00005 0.00006 -0.00002 -0.00006 0.00008 -0.00014 -0.00006 0.00066 0.00095 0.00004 0.00010 0.00006 0.00012 0.00018 0.00012 0.00010 0.00004 -0.00011 -0.00026 -0.00002 -0.00017 -0.00001 -0.00005 -0.00031 -0.00035 -0.00015 -0.00014 0.00014 0.00015 -0.00011 0.00004 -0.00005 0.00010 0.00002 -0.00009 0.00017 0.00005 0.00012 -0.00003 0.00005 -0.00009 -0.00010 0.00001 -0.00004 0.00008 0.00018 0.00009 0.00022 0.00013 -0.00002 0.00020 -0.00003 0.00018 0.00009 -0.00011 -0.00013 -0.00033 -0.00007 0.00012 0.00001 0.00021 -0.00005 -0.00026 0.00021 0.00031 0.00027 0.00015 0.00008 0.00007 0.00028 -0.00006 0.00004 0.00013 0.00000 0.00005 0.00001 0.00000 -0.00012 -0.00003 0.00005 -0.00008 0.00002 0.00000 -0.00003 -0.00004 -0.00011 0.00000 -0.00005 0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00003 -0.00025 0.00021 0.00006 -0.00002 -0.00002 0.00004 -0.00002 -0.00009 0.00011 -0.00011 -0.00010 0.00020 0.00013 -0.00016 0.00004 -0.00015 0.00007 0.00007 -0.00015 0.00013 0.00002 -0.00010 0.00004 0.00006 -0.00007 -0.00002 0.00008 -0.00017 0.00008 0.00010 -0.00006 -0.00008 0.00015 0.00060 0.00061 0.00254 0.00279 0.00001 0.00006 0.00007 0.00012 0.00009 0.00002 0.00009 0.00001 0.00000 -0.00018 0.00000 -0.00018 -0.00048 -0.00015 -0.00075 -0.00042 0.00004 -0.00008 0.00027 0.00015 -0.00009 0.00002 -0.00001 0.00010 -0.00002 -0.00005 0.00016 0.00013 0.00004 -0.00006 -0.00001 -0.00011 -0.00003 0.00000 0.00002 0.00005 0.00055 0.00038 0.00022 0.00006 -0.00001 0.00009 0.00011 0.00022 0.00002 -0.00019 -0.00009 -0.00030 -0.00006 0.00014 0.00010 0.00030 3.41043 3.41158 3.40702 3.40720 2.64914 2.67310 2.44142 2.44076 2.79581 2.68372 2.67493 2.67373 2.66198 2.64604 2.65580 2.06690 2.67043 2.66630 2.65915 2.66196 2.06529 2.06488 2.06457 2.67086 2.66606 2.06512 2.09781 2.16791 2.05624 2.05904 2.03189 2.15907 2.09193 2.12680 2.05703 2.09391 2.08738 2.08985 2.10596 2.09674 2.08939 2.09706 2.07107 2.08272 2.12940 2.10000 2.08444 2.09865 2.09305 2.08066 2.10939 2.06731 2.12286 2.09301 2.07503 2.12195 2.08621 2.07008 2.11884 2.09426 2.08838 2.09996 2.09481 2.11903 2.06608 2.09806 -3.05015 0.11755 1.38079 -1.87283 -3.14151 -0.00103 -0.00051 3.13997 0.02215 -3.11841 3.13870 -0.00186 3.11693 -0.02262 0.00230 -3.13725 -0.08684 3.03949 -3.11409 0.01224 -3.04120 0.08679 -0.00944 3.11855 -3.14036 0.00241 0.00020 -3.14022 -0.00106 3.14157 3.13847 -0.00208 3.14152 -0.00123 0.00107 3.14150 -3.14108 -0.00050 -0.00063 3.13994 3.12039 -0.01244 -0.00607 -3.13890 3.14001 0.00056 0.01225 -3.12720 0.00150 -3.13378 3.14090 0.00561 -3.13831 -0.00284 -0.00546 3.13002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000024 0.008266 0.002265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.717929e-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 1 2 3 4 5 5 6 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 18 19 19 11 14 18 20 9 10 8 8 13 11 12 14 15 16 17 21 16 17 19 18 22 23 24 20 20 25 1.8047 1.8055 1.8028 1.8029 1.4017 1.4145 1.2919 1.2916 1.4793 1.4202 1.4155 1.4148 1.4087 1.4002 1.4054 1.0938 1.4132 1.411 1.4071 1.4087 1.0929 1.0927 1.0925 1.4134 1.4109 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 6 6 7 5 5 11 5 5 14 1 1 9 9 9 17 8 8 16 2 2 10 10 10 18 11 11 13 12 12 13 3 3 15 14 14 20 4 4 18 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 7 13 13 11 12 12 14 15 15 9 16 16 17 21 21 16 17 17 10 19 19 18 22 22 13 23 23 13 24 24 15 20 20 20 25 25 18 19 19 120.1989 124.2111 117.8167 117.9722 116.4176 123.7082 119.8575 121.8709 117.8475 119.9684 119.5992 119.7405 120.6603 120.1357 119.7183 120.1459 118.6696 119.3366 121.9938 120.3138 119.4387 120.2415 119.9316 119.2091 120.8547 118.4562 121.6237 119.92 118.8964 121.5763 119.5273 118.6105 121.4015 119.9879 119.6653 120.3143 120.0185 121.4152 118.3824 120.2014 -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 = -0.0001|-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 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 10 10 9 9 6 6 7 7 5 5 12 12 5 5 11 11 5 5 15 15 5 5 14 14 1 1 9 9 9 9 21 21 8 8 17 17 8 8 16 16 2 2 10 10 10 10 22 22 3 3 15 15 14 14 25 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 9 9 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 11 12 14 15 16 17 16 17 1 16 1 16 17 21 17 21 2 19 2 19 18 22 18 22 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 20 25 20 25 3 20 3 20 4 19 4 19 4 18 4 -174.7956 6.7003 78.9679 -107.4654 -179.996 -0.0626 -0.0332 179.9003 1.2639 -178.6726 179.829 -0.1074 178.5866 -1.2856 0.1313 -179.7409 -4.9478 174.1589 -178.381 0.7258 -174.25 4.9777 -0.5561 178.6715 -179.9245 0.1366 0.0118 -179.927 -0.0596 180.0017 179.8121 -0.1267 179.9932 -0.0669 0.0616 180.0015 -179.9689 -0.0289 -0.0378 179.9022 178.754 -0.7347 -0.3605 -179.8493 179.9102 0.0268 0.6956 -179.1879 0.0851 -179.5415 179.9652 0.3386 -179.8086 -0.1708 -0.3183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.94529999999986 AuxInfo=1/0/N:17,12,16,19,15,13,20,18,11,14,9,10,4,3,1,2,8,6,7,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:25ClClClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;s5;s5;s1s9;s9;s8;s2s10;s10;s11s13;s12s13;s3s15;s14;s4s18s19;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.743647 0.000000 7.561683 6.204680 0.000000 8.563002 5.382246 3.100179 0.000000 2.810396 2.992674 5.055585 5.869971 0.000000 6.251321 6.334207 10.314620 10.512720 6.295535 0.000000 5.243486 6.740131 10.864566 11.345716 6.251429 2.164144 0.000000 5.177313 5.951013 10.002226 10.369572 5.616546 1.220267 1.219367 0.000000 2.701918 3.012753 6.119163 6.738741 1.380579 4.922552 4.930793 4.243289 0.000000 4.171768 2.688154 3.971043 4.477478 1.399056 6.997386 7.294242 6.508123 2.397479 0.000000 1.704410 3.925587 7.300649 8.057275 2.333112 4.713884 4.117529 3.754692 1.415665 3.626417 0.000000 4.013336 3.076687 6.329653 6.653989 2.472241 4.122220 4.728617 3.766263 1.401308 2.893477 2.456822 0.000000 3.989512 4.711077 8.614587 9.049121 4.141845 2.306974 2.308742 1.475371 2.767930 5.054969 2.408021 2.421239 0.000000 4.965780 1.703791 4.501308 3.978046 2.448734 7.125955 7.612568 6.758617 3.057510 1.405721 4.286345 3.207205 5.383603 0.000000 4.999517 4.001579 2.685991 3.999912 2.374285 7.983050 8.324005 7.530725 3.471446 1.397892 4.638638 3.901476 6.091587 2.450252 0.000000 2.693150 4.693490 8.472991 9.125284 3.623159 3.571975 2.729593 2.485973 2.424716 4.808814 1.389586 2.832834 1.407534 5.316343 5.841863 0.000000 4.515496 4.004667 7.652857 7.914134 3.708698 2.729968 3.572857 2.487240 2.405887 4.279708 2.811434 1.393155 1.405259 4.488364 5.273943 2.453840 0.000000 6.321210 4.497474 1.707221 2.695911 3.647763 8.967441 9.504197 8.633066 4.684277 2.395091 5.931177 4.892489 7.223518 2.794169 1.397533 7.098760 6.256512 0.000000 6.304291 2.700610 4.003221 2.687331 3.711877 8.220093 8.894071 7.975341 4.399147 2.423715 5.670200 4.371333 6.645695 1.396054 2.836749 6.681609 5.619719 2.439037 0.000000 6.874894 3.988023 2.696689 1.707652 4.163263 9.070653 9.755059 8.826767 5.054337 2.769856 6.358937 5.083298 7.459843 2.407088 2.435611 7.455517 6.401662 1.404659 1.399536 0.000000 4.874989 2.985764 5.663642 5.789614 2.768647 4.788704 5.691835 4.643841 2.173088 2.636018 3.446898 1.090174 3.412336 2.763080 3.490777 3.922995 2.158393 4.241957 3.680708 4.317991 0.000000 4.839560 4.855330 2.865291 4.875769 2.590484 8.148265 8.341691 7.627293 3.664511 2.167469 4.643287 4.235816 6.207473 3.438096 1.093387 5.847441 5.527926 2.179930 3.930008 3.435466 3.989733 0.000000 2.873859 5.593282 9.413621 10.142839 4.503130 3.909063 2.424749 2.699043 3.430957 5.769200 2.170864 3.931611 2.177699 6.297325 6.777012 1.098940 3.445332 8.070630 7.679965 8.460857 5.021779 6.706433 0.000000 5.613210 4.553238 8.082127 8.153850 4.628658 2.415993 3.900923 2.691567 3.409751 4.983099 3.908996 2.168786 2.168635 5.035532 5.901401 3.440689 1.097838 6.732146 5.996185 6.770874 2.501003 6.213470 4.339275 0.000000 7.055109 2.873983 4.868174 2.847739 4.609152 8.571186 9.343621 8.406583 5.149211 3.420745 6.372414 4.996367 7.160458 2.167834 3.931140 7.285230 6.116341 3.432206 1.094407 2.171501 4.292049 5.024396 8.270351 6.385386 0.000000 0.4845233 0.1081796 0.1018906 -18.80167 -18.80134 -14.22755 -10.01608 -10.01544 -10.00276 -10.00175 -10.00140 -9.99105 -9.97871 -9.96202 -9.95852 -9.95154 -9.94995 -9.94944 -9.22789 -9.22059 -9.22014 -9.21205 -7.05341 -7.04621 -7.04574 -7.03963 -7.03885 -7.03777 -7.03240 -7.03199 -7.03148 -7.03101 -7.02392 -7.02279 -1.17852 -1.05207 -1.00834 -0.89349 -0.86839 -0.86144 -0.83412 -0.81712 -0.79701 -0.75722 -0.72588 -0.70940 -0.69442 -0.65602 -0.61863 -0.60601 -0.58209 -0.54818 -0.53502 -0.50995 -0.50856 -0.50278 -0.48736 -0.48555 -0.45285 -0.44705 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9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74382 1.22403 0.97463 1.00922 1.09470 0.91453 1.80370 1.80170 1.78338 0.22650 0.22735 0.22828 0.94397 0.91085 0.68440 0.91800 0.93000 0.51572 0.74383 1.22402 0.97482 1.00886 1.09395 0.91983 1.79562 1.79095 1.80226 0.22715 0.22780 0.22689 0.84112 0.77903 0.92245 0.75609 0.66554 0.91777 0.74382 1.22403 0.97459 1.00947 1.09334 0.91754 1.79581 1.79071 1.80229 0.22724 0.22783 0.22710 0.84263 0.77607 0.92080 0.76705 0.67183 0.92269 0.74382 1.22403 0.97457 1.00954 1.09298 0.91811 1.78643 1.80369 1.79869 0.22805 0.22673 0.22741 0.72291 0.94146 0.87488 0.57985 0.92805 0.85055 1.13224 0.85938 0.94147 0.90040 0.97613 1.30977 1.18244 0.14667 0.45292 0.34851 1.13260 0.85894 0.98194 0.90563 1.36603 1.05410 0.93084 0.42840 0.35191 0.17454 1.13259 0.85893 0.98204 0.90544 1.12883 1.04102 1.18139 0.28776 0.34368 0.32186 1.15949 0.83052 0.90083 0.55643 1.02382 0.98522 0.97786 0.17560 0.28073 0.07619 1.17441 0.81389 0.77909 0.25436 0.78505 0.83264 0.93244 -0.09582 0.13059 -0.09302 1.17434 0.81394 0.76998 0.26013 0.79776 0.92766 0.84354 0.00710 -0.18843 0.05582 1.17426 0.81390 0.73745 0.71432 0.95349 0.86257 0.81536 0.11670 0.24370 -0.04966 1.17429 0.81409 0.75038 0.49985 0.94479 0.80552 0.90247 0.08985 0.24112 0.03483 1.17434 0.81399 0.76566 0.35960 0.80691 0.86643 0.92262 -0.06482 0.19935 -0.22085 1.17427 0.81391 0.74353 0.64494 0.89351 0.83492 0.90357 0.12846 0.03844 0.22497 1.17432 0.81404 0.75087 0.53712 0.88301 0.90121 0.85715 0.04664 0.18252 0.20384 1.17434 0.81400 0.75179 0.55028 0.93840 0.77111 0.92074 0.13396 0.19582 0.11516 1.17436 0.81404 0.75311 0.56918 0.90746 0.75940 0.95787 0.08561 0.20348 0.15385 1.17431 0.81393 0.74690 0.61242 0.89098 0.83996 0.88731 0.04817 -0.02347 0.11495 1.17433 0.81403 0.75000 0.50849 0.87885 0.90036 0.85396 0.00062 0.10870 0.18408 1.17430 0.81394 0.74535 0.63371 0.82746 0.92675 0.86433 0.01352 0.03739 0.10497 0.51273 0.20081 0.50450 0.20006 0.50035 0.19380 0.50431 0.20897 0.50570 0.21058 4.3654 0.4483 0.1511 4.3909 -171.3200 -138.4576 -142.4527 -4.8330 9.0081 -2.3241 -20.5766 12.2859 8.2907 -4.8330 9.0081 -2.3241 -33.4360 20.3844 22.7354 -66.4982 7.4732 -37.1827 -47.9891 7.6654 8.3574 -11.4985 -11238.5140 -1226.3102 -1623.3063 -859.5987 42.4437 -673.5204 12.0742 -184.0012 36.3531 -1829.2392 -2002.0464 -466.6649 -7.8117 -86.2880 -232.7736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.94529999999986 AuxInfo=1/0/N:17,12,16,19,15,13,20,18,11,14,9,10,4,3,1,2,8,6,7,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:25ClClClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;s5;s5;s1s9;s9;s8;s2s10;s10;s11s13;s12s13;s3s15;s14;s4s18s19;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008027 0.000000 7.803572 6.425967 0.000000 8.915941 5.531627 3.292411 0.000000 2.952148 3.095900 5.178402 6.030407 0.000000 6.414846 7.096309 9.995084 10.607938 6.401555 0.000000 5.328827 7.436705 10.690102 11.558105 6.365211 2.283288 0.000000 5.264065 6.634903 9.731976 10.488869 5.676256 1.291903 1.291554 0.000000 2.793928 3.435203 6.100232 6.916899 1.401720 5.014395 5.012083 4.277190 0.000000 4.348257 2.799992 4.087662 4.620542 1.414463 7.076468 7.411398 6.558422 2.441335 0.000000 1.804747 4.338610 7.317457 8.279441 2.398571 4.791701 4.164365 3.765687 1.420193 3.707357 0.000000 4.113437 3.665124 6.156512 6.761665 2.484079 4.179520 4.801678 3.778091 1.415488 2.902482 2.454008 0.000000 4.087449 5.360120 8.406135 9.183728 4.197317 2.375099 2.376737 1.479332 2.797864 5.104021 2.417303 2.425352 0.000000 5.186947 1.805466 4.620838 4.083712 2.472985 7.461027 7.960160 7.051748 3.251368 1.414804 4.498440 3.443436 5.659808 0.000000 5.183557 4.110998 2.768880 4.117855 2.417951 7.822156 8.252980 7.372853 3.411678 1.408658 4.635622 3.730227 5.952645 2.444803 0.000000 2.779354 5.233478 8.391822 9.326375 3.695348 3.646253 2.764899 2.488268 2.450634 4.887972 1.400196 2.839007 1.413192 5.575173 5.787912 0.000000 4.632830 4.686361 7.396830 8.002568 3.751613 2.774853 3.650834 2.494897 2.444619 4.306337 2.828142 1.405384 1.410960 4.759996 5.088358 2.469985 0.000000 6.542023 4.623535 1.802802 2.811453 3.711906 8.815448 9.464478 8.501078 4.676625 2.439056 5.971707 4.769907 7.118988 2.818303 1.408693 7.085501 6.102090 0.000000 6.545780 2.781556 4.121358 2.767503 3.750325 8.494307 9.208426 8.222225 4.561557 2.446844 5.866041 4.548690 6.874634 1.407137 2.827206 6.912101 5.829710 2.448356 0.000000 7.126064 4.097124 2.811221 1.802853 4.228226 9.118324 9.893186 8.879614 5.141662 2.817998 6.488780 5.110063 7.520527 2.436345 2.443839 7.570789 6.422374 1.413380 1.410876 0.000000 4.969902 3.511242 5.438300 5.835309 2.744234 4.843583 5.775034 4.663320 2.175984 2.589878 3.443851 1.093757 3.421740 2.950179 3.255076 3.932715 2.171481 4.049359 3.808356 4.280618 0.000000 4.978753 4.963210 2.904901 4.992363 2.621289 7.824280 8.114307 7.311814 3.507856 2.163630 4.544890 3.944290 5.922961 3.430102 1.092894 5.669854 5.199010 2.181282 3.919927 3.440158 3.658374 0.000000 2.938212 6.096448 9.350383 10.360303 4.578877 3.973562 2.424202 2.690914 3.450687 5.854932 2.181506 3.931449 2.175206 6.550588 6.744764 1.092688 3.452056 8.076893 7.914690 8.589856 5.025196 6.556845 0.000000 5.725048 5.260853 7.739366 8.192747 4.661706 2.433785 3.977335 2.695586 3.445256 4.992732 3.920305 2.185579 2.168847 5.306584 5.672057 3.449491 1.092539 6.520215 6.203013 6.754484 2.526808 5.834569 4.337696 0.000000 7.302231 2.914809 4.985322 2.886417 4.640987 8.989055 9.779526 8.781680 5.354701 3.438871 6.612865 5.258418 7.496672 2.174074 3.919993 7.592375 6.440421 3.438069 1.092814 2.174281 4.511368 5.012680 8.580396 6.730165 0.000000 0.4094898 0.1032181 0.1012053 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= 222 222 222 222 222 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53081 LenC2= 8485 LenP2D= 26216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.35D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 224 224 224 224 224 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2579.14376507019 -2579.17021854246 -0.026453472273 -2579.50699143103 -0.336772888567 -2579.45179694009 0.055194490937 -2579.51019803221 -0.058401092117 -2579.53325604178 -0.023058009570 -2579.53473747378 -0.001481432000 -2579.53491828002 -0.000180806247 -2579.53493739890 -0.000019118873 -2579.53493905433 -0.000001655437 -2579.53511623839 -0.000177184053 -2579.53511934842 -0.000003110032 -2579.53511882503 0.000000523385 -2579.53511943055 -0.000000605520 -2579.53511947797 -0.000000047421 -2579.53511947917 -0.000000001195 -2579.53511947934 -0.000000000167 -2579.53511947940 -0.000000000065 -2579.53511947940 0.000000000003 -2579.53511948 19 2.572684536035e+03 -1.007118199417e+04 2.932626379465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197196 IEndB= 197196 NGot= 402653184 MDV= 402531435 LenX= 402531435 LenY= 402472430 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71746858e+00 1.76365701e-01 5.94540478e-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 17 17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.007380161 -0.008430246 -0.047956351 -0.024562526 -0.046870314 0.009371777 0.028123139 0.039924440 -0.011146900 0.044065630 -0.001913460 0.023936868 0.008489526 0.001870177 -0.002056115 -0.010344421 0.017103270 0.095268897 -0.071006155 -0.023490553 -0.063651573 0.066447728 0.005233545 -0.025769809 -0.010198591 0.001031198 -0.009277936 0.000894089 0.005771881 -0.006598063 -0.006897696 0.007027327 0.039136468 0.002009918 0.003495784 0.001147766 0.011267243 0.000632209 -0.004652772 0.020528293 0.026897330 -0.005404993 -0.000455678 -0.001572171 -0.000070165 -0.014074388 -0.002406778 -0.000547081 -0.007699733 0.001955276 0.013580375 -0.020303395 -0.020309439 0.003266136 0.000834614 -0.002844739 0.003112432 -0.027429085 -0.004092356 -0.011565949 0.001451003 0.001361766 0.000319903 -0.000258855 -0.001405359 0.000368746 0.002308429 0.000967455 0.003026838 -0.000488237 -0.000747294 -0.003293570 -0.000081014 0.000811051 -0.000544929 0.095268897 0.023132031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2579.57112166972 -2579.57119345963 -0.000071789907 -2579.57119267871 0.000000780915 -2579.57145250113 -0.000259822419 -2579.57145171322 0.000000787916 -2579.57144872872 0.000002984493 -2579.57145334770 -0.000004618972 -2579.57145454896 -0.000001201262 -2579.57145455213 -0.000000003170 -2579.57145455294 -0.000000000811 -2579.57145455300 -0.000000000065 -2579.57145455297 0.000000000038 -2579.57145455 12 2.571122207793e+03 -9.955383183405e+03 2.875674145551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197196 IEndB= 197196 NGot= 402653184 MDV= 402531435 LenX= 402531435 LenY= 402472430 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -100.745530 -100.741600 -100.741151 -100.730902 -18.857439 -18.809356 -18.809298 -14.221267 -10.028916 -10.027896 -10.017663 -10.017066 -10.016645 -10.005297 -9.992737 -9.972897 -9.970654 -9.962320 -9.959987 -9.959456 -9.224292 -9.220450 -9.220005 -9.209674 -7.050545 -7.046772 -7.046325 -7.036165 -7.036012 -7.035580 -7.032331 -7.031896 -7.031647 -7.031194 -7.021614 -7.020816 -1.118940 -1.044010 -0.963687 -0.876955 -0.853574 -0.837943 -0.814407 -0.806578 -0.789944 -0.759560 -0.729089 -0.715477 -0.702583 -0.663829 -0.619918 -0.609861 -0.589396 -0.554957 -0.539342 -0.505512 -0.503838 -0.490255 -0.483677 -0.478834 -0.453005 -0.445411 -0.444394 -0.435271 -0.427818 -0.422672 -0.416738 -0.413534 -0.400781 -0.387724 -0.384304 -0.364156 -0.350555 -0.341622 -0.330222 -0.323420 -0.314056 -0.306889 -0.303076 -0.294193 -0.292194 -0.278019 -0.269588 -0.266197 -0.265836 -0.252345 -0.247780 -0.245237 -0.147764 -0.098574 -0.093465 -0.084725 -0.080848 -0.060334 -0.050627 -0.045409 -0.014758 0.037568 0.045102 0.055507 0.059374 0.092447 0.100230 0.111135 0.120221 0.131929 0.137222 0.147983 0.153024 0.159898 0.175757 0.185551 0.193805 0.204604 0.231047 0.232557 0.244925 0.251868 0.274554 0.277521 0.280420 0.294028 0.295882 0.301887 0.307444 0.316538 0.319256 0.321876 0.331942 0.333776 0.340407 0.342689 0.353078 0.355918 0.358845 0.361529 0.368991 0.376963 0.382686 0.386063 0.393406 0.410458 0.428079 0.444599 0.452938 0.464001 0.481956 0.488283 0.497090 0.505556 0.512491 0.518054 0.522966 0.550830 0.553705 0.559702 0.560955 0.579019 0.594469 0.614024 0.624104 0.632873 0.645166 0.655887 0.656792 0.670413 0.673122 0.686958 0.688642 0.696000 0.707053 0.713997 0.723795 0.739651 0.758435 0.776002 0.815581 0.824371 0.849685 0.856635 0.875772 0.880086 0.885444 0.900753 0.915521 0.933717 0.943320 0.950896 0.980434 1.006800 1.018712 1.044823 1.075752 1.110556 1.126184 1.163399 1.194850 1.234332 1.247176 1.297559 1.349902 1.370705 1.416639 1.532562 1.739405 1.768969 5.821307 5.824162 5.849940 5.853761 5.859031 5.860145 5.872849 5.880329 5.885950 5.887924 5.894221 5.925609 8.690415 8.807329 8.852047 8.881411 22.186133 22.230320 22.446047 22.484861 22.522791 22.538110 22.587623 22.588894 22.617236 22.663569 22.721186 22.729720 31.334704 41.438435 41.526002 41.548010 217.582461 217.712539 217.761219 217.800191 137.016835 137.016855 137.016849 137.016869 29.114999 29.116646 29.116960 22.046826 15.956288 15.955869 15.956161 15.955651 15.955335 15.955019 15.954519 15.953999 15.953633 15.953526 15.954445 15.954114 21.398532 21.398334 21.398329 21.398468 20.478848 20.478589 20.478586 20.498088 20.478681 20.498423 20.497997 20.497977 20.498402 20.498420 20.497995 20.498636 2.494860 2.545889 2.816176 1.853891 1.840960 2.448598 2.699353 2.348243 2.523034 2.017826 2.053063 2.113872 2.338576 2.154255 1.677560 1.654554 1.975995 2.054047 1.670255 1.565368 2.125352 1.617058 1.937653 1.693252 1.541080 2.156874 1.568111 2.014655 1.703007 1.883666 1.385692 1.424381 1.984683 1.797718 1.753919 1.626541 1.831151 1.809189 2.047388 1.702765 2.316338 2.412303 2.191053 2.552519 2.431311 2.375046 1.749709 2.375101 1.720402 2.011743 2.586873 1.972495 2.489552 1.526117 1.823874 1.555224 2.651179 2.041414 2.815138 2.765928 2.994366 2.003630 2.856602 2.802094 1.956871 1.777988 1.460485 1.619082 1.615750 1.878677 1.828237 2.311898 1.388881 1.543081 1.405222 2.607588 1.432657 1.926924 1.742756 1.938550 1.472282 1.562351 1.762778 1.312884 1.943897 1.536164 1.713131 1.479684 1.624521 2.050159 1.772776 1.930243 1.972372 1.820890 1.593447 1.786325 1.903143 2.215104 2.172976 2.140026 2.288894 1.851737 1.861775 2.026916 1.823065 1.876600 2.183633 1.737138 1.976461 2.083767 2.456705 2.551530 2.342597 2.843862 2.346510 2.143033 2.552034 2.234871 2.949745 2.839842 2.558986 2.782450 2.945212 2.984273 2.925647 3.004088 2.675872 2.826667 2.648729 2.798225 2.919279 3.113896 2.880092 2.878891 2.567938 2.735681 2.446297 2.662654 2.704340 2.813065 2.259791 2.970454 2.843415 2.893961 2.639350 2.797377 2.929219 2.949476 2.850555 2.918379 2.850725 2.853821 3.226808 3.081069 3.163515 3.002306 3.166626 3.266345 3.612416 3.879104 2.682313 3.033167 2.946176 3.332727 3.283077 3.998586 3.065165 4.849694 5.370124 5.494720 16.524699 16.518147 16.514765 16.515238 16.513651 16.572181 16.575563 16.535459 16.578815 16.545775 16.525322 16.509294 34.820793 34.876201 34.894875 34.926523 57.406946 57.406559 57.406436 57.408646 57.407887 57.407644 57.395492 57.393830 57.396456 57.399508 57.384940 57.384229 80.066550 105.851916 105.839983 105.838314 561.823416 561.959538 562.017905 562.061929 2.571122207793D+03 PT3447.300S 2018-03-13T00:19:01.000+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 Cl Cl Cl Cl O O O N C C C C C C C C C C C C H H H H H 0.065193 0.082031 0.065155 0.068255 -0.249935 -0.184915 -0.183542 0.033326 0.486374 0.538148 -0.382087 -0.257174 0.376772 -0.400525 -0.350712 -0.365580 -0.378365 -0.105457 -0.173423 -0.141738 0.286462 0.295437 0.305851 0.286722 0.283726 0.00000 -18.80936 -18.80930 -14.22127 -10.02892 -10.02790 -10.01766 -10.01707 -10.01664 -10.00530 -9.99274 -9.97290 -9.97065 -9.96232 -9.95999 -9.95946 -9.22429 -9.22045 -9.22000 -9.20967 -7.05055 -7.04677 -7.04632 -7.03617 -7.03601 -7.03558 -7.03233 -7.03190 -7.03165 -7.03119 -7.02161 -7.02082 -1.11894 -1.04401 -0.96369 -0.87695 -0.85357 -0.83794 -0.81441 -0.80658 -0.78994 -0.75956 -0.72909 -0.71548 -0.70258 -0.66383 -0.61992 -0.60986 -0.58940 -0.55496 -0.53934 -0.50551 -0.50384 -0.49025 -0.48368 -0.47883 -0.45301 -0.44541 -0.44439 -0.43527 -0.42782 -0.42267 -0.41674 -0.41353 -0.40078 -0.38772 -0.38430 -0.36416 -0.35056 -0.34162 -0.33022 -0.32342 -0.31406 -0.30689 -0.30308 -0.29419 -0.29219 -0.27802 -0.26959 -0.26620 -0.26584 -0.25235 -0.24778 -0.24524 -0.14776 -0.09857 -0.09346 -0.08472 -0.08085 -0.06033 -0.05063 -0.04541 -0.01476 0.03757 0.04510 0.05551 0.05937 0.09245 0.10023 0.11114 0.12022 0.13193 0.13722 0.14798 0.15302 0.15990 0.17576 0.18555 0.19380 0.20460 0.23105 0.23256 0.24493 0.25187 0.27455 0.27752 0.28042 0.29403 0.29588 0.30189 0.30744 0.31654 0.31926 0.32188 0.33194 0.33378 0.34041 0.34269 0.35308 0.35592 0.35885 0.36153 0.36899 0.37696 0.38269 0.38606 0.39341 0.41046 0.42808 0.44460 0.45294 0.46400 0.48196 0.48828 0.49709 0.50556 0.51249 0.51805 0.52297 0.55083 0.55370 0.55970 0.56096 0.57902 0.59447 0.61402 0.62410 0.63287 0.64517 0.65589 0.65679 0.67041 0.67312 0.68696 0.68864 0.69600 0.70705 0.71400 0.72380 0.73965 0.75843 0.77600 0.81558 0.82437 0.84968 0.85663 0.87577 0.88009 0.88544 0.90075 0.91552 0.93372 0.94332 0.95090 0.98043 1.00680 1.01871 1.04482 1.07575 1.11056 1.12618 1.16340 1.19485 1.23433 1.24718 1.29756 1.34990 1.37070 1.41664 1.53256 1.73940 1.76897 5.82131 5.82416 5.84994 5.85376 5.85903 5.86014 5.87285 5.88033 5.88595 5.88792 5.89422 5.92561 8.69042 8.80733 8.85205 8.88141 22.18613 22.23032 22.44605 22.48486 22.52279 22.53811 22.58762 22.58889 22.61724 22.66357 22.72119 22.72972 31.33470 41.43843 41.52600 41.54801 217.58246 217.71254 217.76122 217.80019 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 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22400 0.97496 1.00966 1.09564 0.92198 1.80367 1.80132 1.78214 0.22684 0.22770 0.22890 0.93955 0.90215 0.66165 0.94267 0.93954 0.55999 0.74385 1.22399 0.97513 1.00934 1.09609 0.92453 1.79856 1.78563 1.80287 0.22737 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1.17437 0.81402 0.76685 0.35930 0.80158 0.86387 0.91652 -0.09711 0.19527 -0.20388 1.17443 0.81392 0.73991 0.70847 0.88539 0.79155 0.87964 0.11721 0.00025 0.21344 1.17434 0.81405 0.75330 0.53343 0.87417 0.91271 0.84269 0.05230 0.16095 0.20318 1.17436 0.81402 0.75470 0.55133 0.94391 0.76678 0.91214 0.12954 0.19349 0.11732 1.17438 0.81404 0.75541 0.57041 0.90341 0.75570 0.95519 0.09107 0.20312 0.15153 1.17443 0.81397 0.74166 0.66269 0.88253 0.79964 0.87133 0.04570 -0.05561 0.12904 1.17435 0.81405 0.75267 0.51769 0.87173 0.91155 0.84042 0.03256 0.07388 0.18769 1.17444 0.81397 0.74101 0.68607 0.79245 0.92166 0.83743 0.02891 -0.01128 0.12044 0.50992 0.21798 0.50410 0.19942 0.50078 0.18522 0.50491 0.20247 0.50458 0.20561 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl Cl O O O N C C C C C C C C C C C C H H H H H 0.013790 0.024283 0.022711 0.026731 -0.259320 -0.204824 -0.203575 0.021412 0.490199 0.488939 -0.300469 -0.269803 0.409195 -0.324200 -0.321128 -0.357597 -0.374265 -0.065396 -0.176597 -0.105102 0.272102 0.296482 0.314001 0.292626 0.289805 0.00000 1.73410562e+00 1.18435725e-01 8.11748999e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4077 0.3010 0.2063 4.4227 -173.2025 -140.0100 -144.5017 -4.0780 9.4332 -3.4052 -20.6311 12.5614 8.0697 -4.0780 9.4332 -3.4052 -19.7881 23.7202 22.2652 -69.1613 -11.9200 -41.0888 -49.1653 8.0677 7.9174 -8.8670 -11446.9522 -1590.0663 -1679.2249 -758.2782 -34.0074 -622.2989 -106.7866 -302.1803 -83.7187 -1910.2619 -2035.4996 -543.6212 -67.6413 -120.8451 -208.9090 0 -2579.5714546 6.823E-9 3.508E-5 -15.3387158,9.3391046,5.9996112,-3.0318779,7.0133773,-2.5317183 C01 [X(C12H5Cl4N1O3)] 1.7341056 0.1184357 0.0811749 @ -0.000002810 -0.000006854 0.000012005 0.000047948 0.000034919 0.000020864 0.000012297 0.000042088 -0.000014667 0.000055482 0.000010956 0.000026338 0.000058675 0.000006630 -0.000072081 0.000000879 0.000009552 0.000053091 -0.000037491 -0.000018119 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AuxInfo=1/0/N:17,12,16,19,15,13,20,18,11,14,9,10,4,3,1,2,8,6,7,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:25ClClClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;s5;s5;s1s9;s9;s8;s2s10;s10;s11s13;s12s13;s3s15;s14;s4s18s19;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000273764 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H5Cl4NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.94529999999986 0 1 AuxInfo=1/0/N:17,12,16,19,15,13,20,18,11,14,9,10,4,3,1,2,8,6,7,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:25ClClClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;s5;s5;s1s9;s9;s8;s2s10;s10;s11s13;s12s13;s3s15;s14;s4s18s19;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30490.inp" -scrdir="/scratch/" chk=000273764-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 000273764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000057 0.046646 0.013152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.848359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.0153837826 242 548 242 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.94529999999986 AuxInfo=1/0/N:17,12,16,19,15,13,20,18,11,14,9,10,4,3,1,2,8,6,7,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:25ClClClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;s5;s5;s1s9;s9;s8;s2s10;s10;s11s13;s12s13;s3s15;s14;s4s18s19;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008026 0.000000 7.803572 6.425967 0.000000 8.915942 5.531628 3.292411 0.000000 2.952147 3.095900 5.178402 6.030408 0.000000 6.414846 7.096308 9.995083 10.607938 6.401555 0.000000 5.328828 7.436705 10.690102 11.558106 6.365212 2.283287 0.000000 5.264064 6.634902 9.731975 10.488869 5.676255 1.291903 1.291554 0.000000 2.793928 3.435202 6.100232 6.916900 1.401720 5.014395 5.012084 4.277190 0.000000 4.348257 2.799992 4.087662 4.620543 1.414463 7.076468 7.411398 6.558421 2.441334 0.000000 1.804748 4.338609 7.317457 8.279442 2.398571 4.791701 4.164365 3.765687 1.420193 3.707356 0.000000 4.113437 3.665125 6.156511 6.761666 2.484079 4.179520 4.801678 3.778090 1.415488 2.902482 2.454007 0.000000 4.087449 5.360119 8.406135 9.183728 4.197317 2.375099 2.376738 1.479332 2.797864 5.104021 2.417303 2.425351 0.000000 5.186947 1.805467 4.620837 4.083713 2.472985 7.461027 7.960161 7.051747 3.251368 1.414805 4.498440 3.443437 5.659808 0.000000 5.183556 4.110999 2.768879 4.117856 2.417951 7.822156 8.252980 7.372853 3.411677 1.408659 4.635622 3.730227 5.952644 2.444804 0.000000 2.779354 5.233477 8.391822 9.326375 3.695348 3.646253 2.764900 2.488268 2.450634 4.887971 1.400195 2.839006 1.413192 5.575173 5.787912 0.000000 4.632830 4.686361 7.396831 8.002569 3.751613 2.774852 3.650834 2.494896 2.444620 4.306337 2.828142 1.405384 1.410959 4.759997 5.088358 2.469985 0.000000 6.542023 4.623535 1.802802 2.811453 3.711907 8.815448 9.464478 8.501078 4.676625 2.439056 5.971707 4.769907 7.118988 2.818303 1.408693 7.085501 6.102090 0.000000 6.545779 2.781557 4.121357 2.767503 3.750326 8.494307 9.208426 8.222225 4.561557 2.446844 5.866041 4.548691 6.874634 1.407136 2.827206 6.912101 5.829711 2.448355 0.000000 7.126065 4.097124 2.811221 1.802853 4.228227 9.118324 9.893186 8.879614 5.141662 2.817999 6.488780 5.110063 7.520527 2.436345 2.443840 7.570790 6.422375 1.413380 1.410876 0.000000 4.969902 3.511242 5.438300 5.835310 2.744234 4.843583 5.775034 4.663319 2.175984 2.589878 3.443851 1.093757 3.421739 2.950179 3.255076 3.932715 2.171481 4.049359 3.808357 4.280619 0.000000 4.978753 4.963211 2.904901 4.992363 2.621290 7.824281 8.114308 7.311814 3.507857 2.163630 4.544890 3.944291 5.922961 3.430103 1.092893 5.669855 5.199011 2.181282 3.919927 3.440159 3.658374 0.000000 2.938212 6.096447 9.350383 10.360303 4.578877 3.973562 2.424203 2.690914 3.450688 5.854932 2.181506 3.931449 2.175207 6.550588 6.744764 1.092688 3.452056 8.076893 7.914691 8.589857 5.025196 6.556846 0.000000 5.725048 5.260853 7.739366 8.192747 4.661706 2.433786 3.977335 2.695586 3.445257 4.992731 3.920304 2.185579 2.168847 5.306584 5.672057 3.449491 1.092539 6.520214 6.203012 6.754484 2.526808 5.834569 4.337697 0.000000 7.302231 2.914809 4.985321 2.886417 4.640988 8.989055 9.779527 8.781680 5.354701 3.438872 6.612865 5.258419 7.496671 2.174074 3.919993 7.592375 6.440421 3.438068 1.092814 2.174281 4.511368 5.012681 8.580396 6.730165 0.000000 C12H5Cl4NO3 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 0 347.94529999999986 AuxInfo=1/0/N:17,12,16,19,15,13,20,18,11,14,9,10,4,3,1,2,8,6,7,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:25ClClClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;s5;s5;s1s9;s9;s8;s2s10;s10;s11s13;s12s13;s3s15;s14;s4s18s19;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4094899 0.1032180 0.1012053 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= 10731 NPrTT= 53081 LenC2= 8485 LenP2D= 26216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.35D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 224 224 224 224 224 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2579.18311928118 -2579.14204923807 0.041070043111 -2579.52687311076 -0.384823872691 -2579.39025449250 0.136618618254 -2579.51454586433 -0.124291371829 -2579.55271987157 -0.038174007241 -2579.56934445525 -0.016624583674 -2579.57116580429 -0.001821349044 -2579.57124692731 -0.000081123024 -2579.57125937433 -0.000012447015 -2579.57136547564 -0.000106101310 -2579.57136551329 -0.000000037651 -2579.57136214606 0.000003367231 -2579.57136553624 -0.000003390185 -2579.57136772342 -0.000002187177 -2579.57136785030 -0.000000126879 -2579.57136785155 -0.000000001246 -2579.57136785155 -0.000000000005 -2579.57136785156 -0.000000000008 -2579.57136785 19 2.571122529780e+03 -9.955384197513e+03 2.875674916098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197584 IEndB= 197584 NGot= 402653184 MDV= 402531047 LenX= 402531047 LenY= 402472042 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 78 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.74D-14 1.28D-09 XBig12= 7.47D+02 1.60D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.74D-14 1.28D-09 XBig12= 3.57D+02 5.73D+00. 75 vectors produced by pass 2 Test12= 1.74D-14 1.28D-09 XBig12= 1.58D+00 2.13D-01. 75 vectors produced by pass 3 Test12= 1.74D-14 1.28D-09 XBig12= 4.90D-03 8.83D-03. 74 vectors produced by pass 4 Test12= 1.74D-14 1.28D-09 XBig12= 1.68D-06 2.25D-04. 31 vectors produced by pass 5 Test12= 1.74D-14 1.28D-09 XBig12= 2.07D-10 1.43D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.28D-09 XBig12= 4.85D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 408 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.318 5.515 162.952 13.569 -5.298 140.058 538.493 35.561 381.950 31.228 -19.819 264.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2130.700S 2018-03-13T00:28:09.000+01:00 -100.74552 -100.74161 -100.74115 -100.73088 -18.85744 -18.80935 -18.80929 -14.22126 -10.02891 -10.02789 -10.01766 -10.01706 -10.01665 -10.00529 -9.99273 -9.97289 -9.97064 -9.96231 -9.95998 -9.95944 -9.22429 -9.22046 -9.22001 -9.20965 -7.05054 -7.04678 -7.04633 -7.03616 -7.03599 -7.03557 -7.03234 -7.03190 -7.03166 -7.03120 -7.02159 -7.02079 -1.11893 -1.04401 -0.96368 -0.87695 -0.85357 -0.83794 -0.81441 -0.80657 -0.78994 -0.75956 -0.72909 -0.71547 -0.70258 -0.66383 -0.61992 -0.60986 -0.58939 -0.55495 -0.53934 -0.50551 -0.50383 -0.49025 -0.48368 -0.47883 -0.45300 -0.44541 -0.44439 -0.43527 -0.42781 -0.42267 -0.41673 -0.41353 -0.40078 -0.38772 -0.38430 -0.36415 -0.35055 -0.34162 -0.33022 -0.32341 -0.31405 -0.30687 -0.30307 -0.29419 -0.29218 -0.27801 -0.26959 -0.26619 -0.26583 -0.25234 -0.24777 -0.24523 -0.14776 -0.09858 -0.09346 -0.08472 -0.08084 -0.06033 -0.05062 -0.04540 -0.01476 0.03757 0.04510 0.05552 0.05938 0.09245 0.10025 0.11114 0.12022 0.13194 0.13723 0.14800 0.15306 0.15992 0.17577 0.18556 0.19385 0.20460 0.23109 0.23259 0.24499 0.25190 0.27459 0.27753 0.28042 0.29404 0.29587 0.30189 0.30745 0.31654 0.31928 0.32189 0.33195 0.33378 0.34040 0.34269 0.35316 0.35594 0.35887 0.36154 0.36899 0.37696 0.38268 0.38603 0.39341 0.41045 0.42805 0.44460 0.45293 0.46397 0.48196 0.48826 0.49710 0.50556 0.51248 0.51804 0.52297 0.55086 0.55371 0.55971 0.56095 0.57899 0.59447 0.61400 0.62409 0.63283 0.64517 0.65590 0.65681 0.67045 0.67314 0.68693 0.68860 0.69599 0.70703 0.71400 0.72380 0.73968 0.75847 0.77599 0.81556 0.82432 0.84971 0.85663 0.87579 0.88009 0.88543 0.90074 0.91554 0.93370 0.94333 0.95090 0.98044 1.00682 1.01872 1.04482 1.07573 1.11059 1.12620 1.16343 1.19491 1.23435 1.24719 1.29758 1.34992 1.37065 1.41663 1.53255 1.73942 1.76895 5.82129 5.82416 5.84997 5.85378 5.85903 5.86015 5.87285 5.88034 5.88598 5.88794 5.89421 5.92558 8.69040 8.80733 8.85205 8.88140 22.18614 22.23033 22.44605 22.48487 22.52279 22.53812 22.58763 22.58890 22.61724 22.66358 22.72119 22.72973 31.33471 41.43844 41.52600 41.54802 217.58246 217.71256 217.76123 217.80019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl Cl O O O N C C C C C C C C C C C C H H H H H 0.013896 0.024395 0.022689 0.026730 -0.259284 -0.204830 -0.203596 0.021426 0.490160 0.488979 -0.300721 -0.269657 0.409156 -0.324271 -0.321260 -0.357442 -0.374335 -0.065297 -0.176540 -0.105159 0.272092 0.296465 0.313960 0.292634 0.289812 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 18 19 20 Cl Cl Cl Cl O O O N C C C C C C C C C C C C 0.013896 0.024395 0.022689 0.026730 -0.259284 -0.204830 -0.203596 0.021426 0.490160 0.488979 -0.300721 0.002435 0.409156 -0.324271 -0.024795 -0.043482 -0.081701 -0.065297 0.113272 -0.105159 0.00000 -1.73184832e+00 1.10535812e-01 1.25448652e-01 3.00318333e+02 5.51516856e+00 1.62951923e+02 1.35692715e+01 -5.29775035e+00 1.40058488e+02 -5.0906 -3.6361 0.0015 0.0021 0.0028 2.2951 14.1431 23.5593 35.1633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0244 23.5573 35.1527 58.6645 72.1193 92.8739 130.7290 142.8008 168.2949 174.6481 179.2825 201.1011 216.6184 247.1019 306.5137 313.8553 319.9870 338.7883 375.9061 399.0478 442.5416 447.6929 463.9758 500.9196 527.9722 530.3709 567.4614 591.1259 637.2107 654.6956 671.8650 684.7761 700.8941 713.7275 725.8335 765.6126 833.4499 844.3216 855.6654 881.1577 903.7472 921.3293 978.5020 1028.9151 1036.7159 1102.1330 1106.1932 1140.0677 1189.3860 1211.3899 1227.1338 1239.9962 1252.8746 1325.3718 1357.9107 1360.2788 1402.5248 1410.4038 1438.2195 1463.2269 1557.7414 1574.0463 1586.2769 1601.4708 3162.9697 3181.5667 3183.7226 3188.3929 3191.3144 17.9561 12.0257 15.0144 17.0986 20.6545 8.5855 23.8228 11.3531 5.6662 13.3923 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