Gaussian 09 GINC-KIMIK2035 CBGUSER 000234288 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 258.46479999999985 0 1 AuxInfo=1/0/N:14,11,12,9,6,7,13,15,10,8,2,3,1,5,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:26ClClClOOCCC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s5;s1s8;s8;s2s9;s10;s11;s3s13s14;s6;s6;s7;s7;s9;s9;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3462.inp" -scrdir="/scratch/" chk=000234288.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 000234288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 10 12 15 7 8 6 9 7 16 17 18 19 10 11 12 20 21 13 14 22 23 24 15 25 15 26 1.7108 1.7897 1.723 1.4528 1.373 1.4529 1.4356 1.5257 1.1047 1.1054 1.1086 1.106 1.4157 1.4005 1.5224 1.1063 1.1105 1.3916 1.3969 1.0944 1.1087 1.1061 1.4004 1.0922 1.3965 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 5 5 5 7 7 16 4 4 4 6 6 18 4 4 10 5 5 5 12 12 20 1 1 8 8 8 14 2 2 2 9 9 23 10 10 15 11 11 15 3 3 13 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 9 7 16 17 16 17 17 6 18 19 18 19 19 10 11 11 12 20 21 20 21 21 8 13 13 14 22 22 9 23 24 23 24 24 15 25 25 15 26 26 13 14 14 119.0518 115.1632 104.2926 107.2905 111.0591 112.4277 112.0188 109.5607 110.9549 99.9367 110.638 112.5177 112.131 110.0489 113.3151 126.1871 120.4977 111.2804 110.2287 101.3677 112.7226 111.1784 109.4876 119.4681 120.2278 120.3041 119.3018 120.4768 120.2183 109.7434 107.6658 107.5905 111.1294 112.0305 108.5203 118.2997 120.7389 120.9613 119.4879 120.1549 120.3572 118.7397 119.1531 122.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 9 9 9 6 6 6 5 5 5 16 16 16 17 17 17 4 4 11 11 4 4 10 10 5 5 5 20 20 20 21 21 21 1 1 8 8 8 8 22 22 10 10 25 25 11 11 26 26 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 8 8 6 6 6 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 18 19 10 11 7 16 17 12 20 21 4 18 19 4 18 19 4 18 19 1 13 1 13 14 22 14 22 2 23 24 2 23 24 2 23 24 15 25 15 25 15 26 15 26 3 14 3 14 3 13 3 13 78.323 -162.7675 -46.798 176.1019 -3.9738 155.5207 -85.0309 34.6788 73.0007 -52.8242 -168.7198 -112.3056 136.668 11.9711 131.7846 20.7582 -103.9387 7.8938 -103.1326 132.1704 0.221 -179.762 -179.708 0.309 179.5844 -1.0604 -0.4963 178.8589 -84.3295 34.6409 156.2241 40.1006 159.071 -79.3457 163.4759 -77.5537 44.0295 -179.9504 -0.0353 0.0325 179.9476 0.3428 -179.6503 -179.0141 0.9929 179.8997 -0.1867 -0.0151 179.8984 179.9115 -0.0016 -0.0954 179.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 37473 LenC2= 6664 LenP2D= 21075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.19D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00518 0.00582 0.01063 0.01232 0.01970 0.02019 0.02049 0.02102 0.02109 0.02121 0.02131 0.02132 0.02154 0.03070 0.05047 0.05131 0.05265 0.05803 0.05861 0.06016 0.06080 0.06522 0.10966 0.11659 0.11932 0.13725 0.13940 0.14135 0.15171 0.15926 0.16003 0.16072 0.16160 0.17779 0.21134 0.22101 0.22339 0.22997 0.23818 0.24774 0.24946 0.25003 0.25704 0.26568 0.28295 0.29166 0.30609 0.32417 0.32745 0.32769 0.32933 0.33026 0.33101 0.33122 0.33208 0.33784 0.33946 0.34436 0.34543 0.34714 0.37050 0.37965 0.40904 0.41459 0.42112 0.44540 0.46033 0.46123 0.47042 0.50194 0.64338 RFO step: Lambda=-1.31535998D-07. 1 2 3 0.00259645 0.00001022 0.00000000 0.00000222 0.00000021 0.00000021 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 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.42806 3.58182 3.44715 2.79136 2.63800 2.78375 2.76112 2.88395 2.09469 2.09562 2.08649 2.09119 2.68559 2.67927 2.88689 2.09674 2.09319 2.65781 2.66844 2.06642 2.07850 2.08201 2.66221 2.06481 2.65726 2.06628 2.09790 2.02263 1.89922 1.91851 1.93016 1.90797 1.91731 1.89062 1.97544 1.81260 1.93546 1.89761 1.93583 1.90147 2.03659 2.18022 2.06629 1.99292 1.93820 1.82682 1.93238 1.87719 1.88965 2.08724 2.07199 2.12395 2.10652 2.08199 2.09305 1.95702 1.84291 1.83296 1.94707 1.94227 1.93627 2.06570 2.10055 2.11690 2.08083 2.09852 2.10375 2.07326 2.08698 2.12294 1.71621 -2.51218 -0.47228 2.80525 -0.35029 2.74162 -1.45265 0.63413 1.50550 -0.69435 -2.72963 -1.41541 2.86329 0.77288 2.77231 0.76783 -1.32258 0.69997 -1.30452 2.88826 -0.00732 3.13803 -3.13591 0.00943 3.13817 -0.06475 -0.01758 3.06268 -1.33651 0.72656 2.89938 0.86638 2.92945 -1.18091 2.92779 -1.29233 0.88050 -3.13284 -0.00041 0.00504 3.13747 0.01116 3.13863 -3.06871 0.05876 3.13589 -0.01188 0.00355 3.13897 3.13928 0.00391 0.01186 -3.12351 -0.00002 0.00004 -0.00002 0.00000 -0.00007 0.00004 -0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00005 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00007 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 0.00006 0.00007 0.00004 0.00000 -0.00010 -0.00013 -0.00004 -0.00003 0.00006 -0.00001 -0.00017 -0.00001 -0.00008 -0.00003 0.00002 -0.00001 -0.00004 0.00007 -0.00001 -0.00001 -0.00008 -0.00006 -0.00007 -0.00004 -0.00030 0.00018 -0.00013 -0.00016 0.00013 0.00013 0.00020 -0.00016 -0.00026 0.00010 -0.00009 0.00009 0.00007 0.00010 0.00021 -0.00022 0.00000 0.00024 -0.00004 -0.00036 0.00015 -0.00006 0.00003 -0.00009 -0.00010 0.00020 -0.00006 -0.00012 0.00019 -0.00002 -0.00006 -0.00022 0.00017 -0.00001 0.00012 -0.00033 0.00016 0.00017 -0.00009 0.00005 0.00004 -0.00011 -0.00016 0.00028 0.00302 0.00307 0.00320 -0.00245 -0.00285 -0.00205 -0.00208 -0.00230 -0.00134 -0.00170 -0.00152 0.00152 0.00148 0.00126 0.00172 0.00169 0.00146 0.00172 0.00168 0.00146 -0.00032 -0.00042 0.00005 -0.00005 0.00037 0.00058 -0.00003 0.00018 -0.00020 -0.00018 0.00009 0.00005 0.00008 0.00035 0.00014 0.00017 0.00044 -0.00002 -0.00008 0.00008 0.00002 0.00008 0.00009 -0.00012 -0.00011 -0.00012 -0.00003 -0.00006 0.00003 0.00004 -0.00005 0.00004 -0.00005 -0.00011 0.00021 -0.00006 0.00003 -0.00016 0.00012 -0.00016 -0.00019 0.00002 -0.00002 -0.00002 -0.00003 0.00006 0.00008 -0.00007 0.00006 0.00008 0.00005 -0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00008 0.00001 -0.00018 -0.00004 -0.00033 0.00034 -0.00037 0.00017 -0.00005 0.00025 -0.00054 0.00007 0.00003 0.00032 0.00007 0.00008 -0.00012 0.00009 0.00003 0.00011 -0.00005 0.00026 -0.00023 0.00007 -0.00014 0.00006 0.00002 -0.00008 -0.00003 -0.00002 0.00005 -0.00007 -0.00004 0.00000 0.00020 -0.00004 -0.00007 0.00010 -0.00004 -0.00005 0.00006 0.00007 -0.00013 0.00009 -0.00001 -0.00008 0.00147 0.00162 0.00176 -0.00108 -0.00117 0.00000 0.00021 0.00051 -0.00073 -0.00047 -0.00043 0.00030 0.00032 -0.00002 -0.00002 0.00001 -0.00034 -0.00040 -0.00037 -0.00071 -0.00019 -0.00013 -0.00011 -0.00004 0.00014 0.00008 0.00004 -0.00001 0.00045 0.00048 0.00051 0.00027 0.00031 0.00034 0.00002 0.00005 0.00008 0.00005 0.00001 -0.00001 -0.00005 0.00001 -0.00005 0.00007 0.00001 0.00005 0.00007 0.00009 0.00011 -0.00005 -0.00007 0.00001 -0.00001 0.00000 0.00021 -0.00001 0.00010 -0.00011 0.00011 -0.00026 -0.00032 -0.00002 -0.00005 0.00004 -0.00004 -0.00011 0.00007 -0.00015 0.00003 0.00010 0.00005 -0.00007 0.00003 0.00002 0.00001 -0.00009 -0.00006 0.00000 -0.00003 -0.00048 0.00014 -0.00046 0.00018 -0.00024 0.00029 0.00015 0.00009 -0.00080 0.00017 -0.00005 0.00041 0.00014 0.00018 0.00008 -0.00012 0.00003 0.00035 -0.00009 -0.00010 -0.00008 0.00001 -0.00011 -0.00004 -0.00008 0.00012 -0.00009 -0.00014 0.00024 -0.00009 -0.00010 -0.00022 0.00036 -0.00004 0.00005 -0.00023 0.00011 0.00012 -0.00003 0.00012 -0.00009 -0.00002 -0.00017 0.00019 0.00449 0.00469 0.00496 -0.00353 -0.00402 -0.00205 -0.00187 -0.00179 -0.00208 -0.00217 -0.00195 0.00182 0.00181 0.00124 0.00170 0.00169 0.00113 0.00132 0.00131 0.00075 -0.00052 -0.00055 -0.00005 -0.00009 0.00051 0.00067 0.00001 0.00016 0.00024 0.00030 0.00060 0.00033 0.00039 0.00069 0.00016 0.00022 0.00052 0.00003 -0.00007 0.00007 -0.00004 0.00009 0.00004 -0.00005 -0.00010 -0.00008 0.00004 0.00003 0.00014 0.00000 -0.00012 0.00005 -0.00006 3.42806 3.58203 3.44714 2.79146 2.63788 2.78386 2.76086 2.88364 2.09467 2.09557 2.08654 2.09115 2.68548 2.67934 2.88674 2.09677 2.09329 2.65785 2.66838 2.06645 2.07852 2.08202 2.66213 2.06475 2.65726 2.06624 2.09741 2.02277 1.89875 1.91869 1.92992 1.90826 1.91746 1.89071 1.97464 1.81277 1.93540 1.89802 1.93597 1.90165 2.03668 2.18009 2.06633 1.99327 1.93810 1.82672 1.93230 1.87719 1.88955 2.08721 2.07191 2.12407 2.10642 2.08185 2.09329 1.95693 1.84281 1.83274 1.94743 1.94222 1.93632 2.06547 2.10066 2.11702 2.08080 2.09864 2.10366 2.07323 2.08681 2.12313 1.72070 -2.50750 -0.46731 2.80172 -0.35431 2.73957 -1.45452 0.63234 1.50343 -0.69652 -2.73157 -1.41359 2.86510 0.77412 2.77402 0.76952 -1.32145 0.70129 -1.30320 2.88900 -0.00783 3.13747 -3.13597 0.00934 3.13869 -0.06408 -0.01757 3.06284 -1.33626 0.72686 2.89999 0.86671 2.92984 -1.18022 2.92795 -1.29211 0.88102 -3.13281 -0.00048 0.00510 3.13743 0.01125 3.13867 -3.06876 0.05865 3.13582 -0.01184 0.00358 3.13911 3.13928 0.00380 0.01191 -3.12357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000019 0.008457 0.002601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.230184e-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 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 10 12 15 7 8 6 9 7 16 17 18 19 10 11 12 20 21 13 14 22 23 24 15 25 15 26 1.8141 1.8954 1.8242 1.4771 1.396 1.4731 1.4611 1.5261 1.1085 1.109 1.1041 1.1066 1.4212 1.4178 1.5277 1.1095 1.1077 1.4065 1.4121 1.0935 1.0999 1.1018 1.4088 1.0926 1.4062 1.0934 -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 = -0.0001|-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 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 7 6 5 5 5 7 7 16 4 4 4 6 6 18 4 4 10 5 5 5 12 12 20 1 1 8 8 8 14 2 2 2 9 9 23 10 10 15 11 11 15 3 3 13 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 9 7 16 17 16 17 17 6 18 19 18 19 19 10 11 11 12 20 21 20 21 21 8 13 13 14 22 22 9 23 24 23 24 24 15 25 25 15 26 26 13 14 14 120.2005 115.888 108.8171 109.9224 110.5901 109.3185 109.8537 108.3243 113.1841 103.8544 110.8934 108.725 110.9147 108.9463 116.6883 124.9171 118.3899 114.1859 111.0505 104.669 110.717 107.5549 108.2691 119.5901 118.7164 121.6932 120.6944 119.2893 119.923 112.1287 105.5909 105.0209 111.5588 111.2837 110.9403 118.3559 120.3525 121.2894 119.2227 120.2363 120.536 118.7889 119.5749 121.6353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 9 9 9 6 6 6 5 5 5 16 16 16 17 17 17 4 4 11 11 4 4 10 10 5 5 5 20 20 20 21 21 21 1 1 8 8 8 8 22 22 10 10 25 25 11 11 26 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 8 8 6 6 6 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 18 19 10 11 7 16 17 12 20 21 4 18 19 4 18 19 4 18 19 1 13 1 13 14 22 14 22 2 23 24 2 23 24 2 23 24 15 25 15 25 15 26 15 26 3 14 3 14 3 13 3 98.3316 -143.9376 -27.0595 160.7291 -20.0699 157.0831 -83.2306 36.3328 86.2589 -39.7831 -156.3961 -81.097 164.0545 44.2827 158.8419 43.9934 -75.7784 40.1051 -74.7433 165.4848 -0.4193 179.7957 -179.6746 0.5403 179.8041 -3.71 -1.0073 175.4785 -76.5762 41.6286 166.1225 49.64 167.8449 -67.6613 167.7502 -74.0449 50.4489 -179.4983 -0.0232 0.2886 179.7636 0.6395 179.8301 -175.8242 3.3665 179.6735 -0.6805 0.2036 179.8496 179.8676 0.2243 0.6795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.46479999999985 AuxInfo=1/0/N:14,11,12,9,6,7,13,15,10,8,2,3,1,5,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:26ClClClOOCCC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s5;s1s8;s8;s2s9;s10;s11;s3s13s14;s6;s6;s7;s7;s9;s9;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.473483 0.000000 5.380406 8.954297 0.000000 2.809994 5.372631 5.858672 0.000000 5.957226 3.345723 6.880200 3.324379 0.000000 5.072097 3.170837 7.130815 2.454312 1.452852 0.000000 4.245301 4.684328 6.781565 1.452800 2.352200 1.525661 0.000000 2.704369 5.824223 4.492785 1.373048 3.551607 3.143499 2.435818 0.000000 6.733658 2.713231 7.002668 4.375763 1.435648 2.438361 3.650249 4.366029 0.000000 1.710771 6.862261 3.978614 2.329797 4.920456 4.401248 3.682523 1.415651 5.601643 0.000000 4.009837 5.727699 3.993618 2.473375 3.087237 3.290525 2.909985 1.400547 3.711291 2.445003 0.000000 7.807014 1.789744 8.474380 5.396856 2.442364 3.072714 4.494101 5.645320 1.522371 6.869454 5.164703 0.000000 2.694506 7.689289 2.692562 3.625692 5.716696 5.454856 4.863723 2.434894 6.195475 1.391598 2.828632 7.569014 0.000000 4.513279 6.695730 2.695049 3.713818 4.237136 4.602175 4.303765 2.414126 4.553315 2.802692 1.396938 6.061691 2.447503 0.000000 3.982186 7.594695 1.722962 4.136473 5.410157 5.511448 5.085704 2.769831 5.726468 2.396936 2.412964 7.193676 1.400364 1.396549 0.000000 5.851349 2.812277 8.232766 3.288506 2.070071 1.104703 2.198642 4.175832 2.878097 5.384276 4.385793 2.951699 6.502410 5.701423 6.611528 0.000000 4.664547 2.918898 6.760177 2.487264 2.118238 1.105426 2.194126 2.990722 2.569443 4.040280 3.266462 3.229746 5.039194 4.439807 5.180310 1.805559 0.000000 4.438155 5.119372 7.688342 1.973707 3.234107 2.202764 1.108620 3.236810 4.533774 4.277070 3.935609 5.137127 5.571213 5.310727 5.974366 2.400145 2.857889 0.000000 4.793715 5.280465 6.629910 2.113400 2.346113 2.195941 1.105977 2.666077 3.742271 3.987096 2.739555 4.716923 5.000967 4.069860 5.006857 2.860726 3.010603 1.814634 0.000000 6.223452 2.788111 6.364377 4.213051 2.093601 2.662832 3.847113 4.022004 1.106250 5.081187 3.433263 2.200557 5.573429 4.121509 5.139879 3.284620 2.326908 4.782694 4.109988 0.000000 7.315849 3.694074 6.849082 4.980267 1.980614 3.299363 4.255948 4.765867 1.110519 6.006848 3.820033 2.184586 6.427335 4.445244 5.734866 3.796533 3.545139 5.203153 4.070943 1.810169 0.000000 4.875420 5.174203 4.860076 2.771257 2.197488 2.783174 2.622206 2.171151 2.910587 3.439246 1.094360 4.360901 3.922903 2.165153 3.408066 3.814163 3.031310 3.709682 2.246339 2.920916 2.914385 0.000000 8.202742 2.374179 9.138959 5.602649 2.559545 3.190935 4.471357 6.019670 2.182588 7.329877 5.582841 1.108702 8.130693 6.596979 7.787498 2.809440 3.665663 4.963667 4.590286 3.098604 2.660371 4.675095 0.000000 8.706361 2.371313 8.881931 6.388489 3.375589 4.140232 5.544996 6.502275 2.191865 7.683444 5.883165 1.106083 8.253061 6.607272 7.752848 4.054527 4.200847 6.230154 5.701705 2.701265 2.462773 5.081394 1.797692 0.000000 2.862399 8.579187 2.849153 4.493591 6.776471 6.433521 5.818623 3.430380 7.222755 2.164052 3.920782 8.567616 1.092186 3.436102 2.174299 7.451272 5.949785 6.434408 6.007826 6.540810 7.475985 5.015042 9.159929 9.237104 0.000000 5.604160 6.956261 2.843583 4.623142 4.461693 5.125721 4.982269 3.406543 4.580043 3.893510 2.161619 6.091916 3.431359 1.090913 2.163418 6.188619 5.039714 6.037354 4.603365 4.231832 4.217591 2.495788 6.633918 6.489053 4.330556 0.000000 0.5797377 0.1969522 0.1638613 -9.97506 -9.97007 -9.96647 -9.96357 -9.96136 -9.95875 -9.95746 -9.92213 -9.91834 -9.91347 -9.18755 -9.18604 -9.18500 -7.01312 -7.01134 -7.01046 -6.99953 -6.99840 -6.99783 -6.99742 -6.99683 -6.99663 -0.99532 -0.96842 -0.83966 -0.81622 -0.80920 -0.76165 -0.72442 -0.68740 -0.67923 -0.64544 -0.60247 -0.56979 -0.55915 -0.53591 -0.49906 -0.47478 -0.46064 -0.45416 -0.44685 -0.42691 -0.41745 -0.41085 -0.40429 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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|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 -100.70641 -100.70476 -100.70423 -18.79916 -18.78218 -9.97506 -9.97007 -9.96647 -9.96357 -9.96136 -9.95875 -9.95746 -9.92213 -9.91834 -9.91347 -9.18755 -9.18604 -9.18500 -7.01312 -7.01134 -7.01046 -6.99953 -6.99840 -6.99783 -6.99742 -6.99683 -6.99663 -0.99532 -0.96842 -0.83966 -0.81622 -0.80920 -0.76165 -0.72442 -0.68740 -0.67923 -0.64544 -0.60247 -0.56979 -0.55915 -0.53591 -0.49906 -0.47478 -0.46064 -0.45416 -0.44685 -0.42691 -0.41745 -0.41085 -0.40429 -0.39762 -0.38843 -0.37910 -0.36925 -0.35926 -0.35266 -0.33430 -0.33117 -0.30303 -0.29842 -0.29250 -0.27286 -0.26914 -0.26670 -0.26630 -0.26360 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97442 1.00960 1.09136 0.91582 1.80337 1.79338 1.79219 0.22698 0.22768 0.22785 0.93495 0.80881 0.79317 0.94284 0.74239 0.71577 0.74381 1.22406 0.97372 1.01196 1.08212 0.92091 1.80145 1.80205 1.78524 0.22749 0.22749 0.22857 0.90595 0.91323 0.70313 0.94033 0.94364 0.57466 0.74381 1.22406 0.97422 1.01011 1.08587 0.92490 1.79428 1.79166 1.80321 0.22777 0.22791 0.22715 0.81850 0.78592 0.93094 0.77179 0.71449 0.95907 1.13228 0.85937 0.94306 0.89141 1.11535 1.15476 1.18496 0.28800 0.32214 0.35443 1.13234 0.85942 0.94179 0.89400 1.28985 1.02156 1.12532 0.46071 0.20422 0.34675 1.17440 0.81417 0.75218 0.59950 0.94080 0.84686 0.81285 0.14120 0.08437 0.10003 1.17440 0.81406 0.74981 0.63786 0.79548 0.94524 0.85653 0.07235 0.17404 0.13863 1.17436 0.81395 0.77516 0.23187 0.83118 0.82173 0.91541 -0.02589 0.05264 -0.06410 1.17439 0.81420 0.74891 0.56585 0.85677 0.76240 0.97957 0.03842 0.05528 0.26486 1.17429 0.81391 0.74249 0.68036 0.91989 0.86106 0.84099 0.15936 0.08563 0.07386 1.17429 0.81411 0.75014 0.50700 0.90376 0.86739 0.88534 0.15780 0.06102 0.17229 1.17436 0.81413 0.73343 0.76159 0.90375 0.96569 0.76863 0.12121 0.29023 0.07261 1.17433 0.81404 0.75000 0.49888 0.88547 0.86363 0.88844 0.16633 0.02350 0.13226 1.17434 0.81406 0.74978 0.52169 0.85703 0.89536 0.88077 0.04932 0.17553 0.12571 1.17434 0.81402 0.75091 0.61190 0.85030 0.83213 0.92654 0.07092 0.04021 0.08775 0.51541 0.25032 0.51012 0.24799 0.51252 0.25489 0.50930 0.25505 0.51058 0.26147 0.51215 0.26468 0.50587 0.19252 0.50401 0.21591 0.50793 0.22106 0.50910 0.21551 0.51381 0.23230 3.1289 -0.5761 2.8837 4.2939 -111.8587 -108.4709 -109.5427 -1.7787 6.9309 0.2225 -1.9013 1.4865 0.4148 -1.7787 6.9309 0.2225 -6.1641 -79.7975 156.2838 24.4700 -27.7578 79.2952 -2.4936 -41.6295 68.2495 -9.0613 -5689.4855 -1513.3463 -1157.5839 -306.3223 -291.9897 -212.2281 252.1877 -498.6849 239.7566 -1169.2889 -1053.8059 -457.5185 49.5484 -177.6131 -80.2747 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 0 258.46479999999985 AuxInfo=1/0/N:14,11,12,9,6,7,13,15,10,8,2,3,1,5,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:26ClClClOOCCC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s5;s1s8;s8;s2s9;s10;s11;s3s13s14;s6;s6;s7;s7;s9;s9;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.568885 0.000000 5.554763 10.411971 0.000000 2.962376 5.863897 6.039210 0.000000 5.914073 3.440927 7.048142 3.142095 0.000000 5.386787 3.419505 7.678971 2.507170 1.473096 0.000000 4.378495 4.900003 6.962913 1.477123 2.439123 1.526123 0.000000 2.802942 6.655467 4.646493 1.395967 3.479637 3.412248 2.491007 0.000000 6.787409 2.847434 7.702981 4.257048 1.461123 2.486847 3.753632 4.539174 0.000000 1.814050 7.928588 4.096161 2.398013 4.836625 4.714574 3.743762 1.421153 5.762257 0.000000 4.114061 6.551944 4.113532 2.494930 3.127256 3.618658 2.983113 1.417809 4.156242 2.438427 0.000000 8.194195 1.895420 9.057417 5.510418 2.509516 3.303225 4.708887 5.920399 1.527676 7.207802 5.475612 0.000000 2.778600 8.938421 2.790587 3.706818 5.689510 5.842679 4.938342 2.469409 6.521732 1.406451 2.834660 7.988209 0.000000 4.628656 7.737504 2.799434 3.767531 4.318974 4.993889 4.382583 2.459286 5.148848 2.814646 1.412079 6.458651 2.457648 0.000000 4.086360 8.834292 1.824153 4.215582 5.454490 5.934794 5.170261 2.822351 6.240379 2.417617 2.431052 7.641525 1.408782 1.406159 0.000000 6.302969 2.908744 8.659639 3.421925 2.124029 1.108464 2.162638 4.406166 2.947010 5.718500 4.555064 3.245015 6.864915 5.923710 6.928411 0.000000 5.176207 3.415466 7.970099 2.633768 2.132791 1.108954 2.169879 3.647965 2.619576 4.763557 4.104177 3.527154 5.954035 5.439104 6.216288 1.797610 0.000000 4.552550 5.227126 7.798888 2.045007 3.375063 2.151749 1.104126 3.266136 4.605741 4.310227 3.968562 5.397079 5.596986 5.334012 5.998836 2.379931 2.588884 0.000000 4.865650 5.318361 6.641309 2.138312 2.586756 2.181601 1.106611 2.632163 4.040157 3.938303 2.696617 4.901119 4.935842 4.001923 4.935352 2.620260 3.086069 1.799194 0.000000 6.482856 2.956123 7.943057 4.200443 2.128522 2.642653 3.935570 4.608473 1.109547 5.686561 4.513647 2.182689 6.525581 5.529448 6.440074 3.205102 2.289721 4.687626 4.483442 0.000000 6.986651 3.802205 7.112875 4.675940 2.044871 3.345809 4.374702 4.628201 1.107667 5.762537 3.987424 2.140443 6.296658 4.714927 5.826512 3.922512 3.524762 5.346576 4.503987 1.796820 0.000000 4.974922 5.709957 4.973632 2.759259 2.280121 3.028325 2.697921 2.173220 3.387022 3.429125 1.093503 4.566979 3.926505 2.174910 3.422741 3.849188 3.706711 3.763822 2.266768 3.955574 3.261992 0.000000 8.587227 2.433724 9.099971 5.783591 2.681026 3.577243 4.816367 6.122135 2.185960 7.477638 5.511628 1.099894 8.203650 6.448984 7.734056 3.369863 4.091990 5.505506 4.771063 3.098655 2.588871 4.491934 0.000000 8.934018 2.426710 9.533647 6.394522 3.445142 4.303679 5.719669 6.716734 2.183930 7.932868 6.222084 1.101751 8.627066 7.076974 8.228727 4.302255 4.373131 6.431846 5.936377 2.589197 2.429760 5.359574 1.813784 0.000000 2.903439 9.919371 2.931169 4.571465 6.734366 6.819459 5.883601 3.456840 7.519460 2.173728 3.927297 9.006792 1.092650 3.450455 2.185741 7.845167 6.846259 6.448159 5.934677 7.443661 7.286101 5.018991 9.263377 9.615910 0.000000 5.722015 7.936982 2.933788 4.666118 4.593659 5.504244 5.054222 3.449510 5.307771 3.908021 2.178203 6.481490 3.446427 1.093426 2.176061 6.351492 6.045360 6.051927 4.532948 5.842568 4.713169 2.508788 6.349600 7.024569 4.352583 0.000000 0.6533735 0.1620251 0.1356435 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 37473 LenC2= 6524 LenP2D= 20547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.95D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1917.06680029382 -1917.11434201258 -0.047541718760 -1917.25750123896 -0.143159226379 -1917.25420572137 0.003295517583 -1917.28576805792 -0.031562336542 -1917.28652079178 -0.000752733865 -1917.28660346287 -0.000082671093 -1917.28661971398 -0.000016251106 -1917.28662081545 -0.000001101469 -1917.28671729259 -0.000096477145 -1917.28671785941 -0.000000566820 -1917.28671773488 0.000000124533 -1917.28671792833 -0.000000193451 -1917.28671793419 -0.000000005864 -1917.28671793473 -0.000000000532 -1917.28671793476 -0.000000000030 -1917.28671793478 -0.000000000022 -1917.28671793 17 1.911821675200e+03 -7.120003845700e+03 1.997820929898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23100683e+00 -2.26673622e-01 1.13452892e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003751752 0.032682037 -0.035180952 0.018634550 0.007327488 -0.035214122 -0.031909625 -0.036153940 0.000728909 -0.000318956 0.008192378 -0.003128849 -0.007374251 0.000412067 0.009429146 0.001868694 0.008689108 0.009504367 0.002392330 0.019016623 -0.011371999 -0.004172970 0.001949350 -0.008104465 -0.003234663 -0.005835641 0.016967636 0.001180302 -0.025678748 0.025538873 0.006456231 0.001976345 0.007316805 -0.000930745 -0.013269043 0.030088990 -0.003994158 -0.001767889 -0.002662927 -0.000550427 -0.005258178 0.004939557 0.017255375 0.018723734 0.000450390 -0.000975924 0.003615161 -0.005742171 -0.001073070 0.002476551 -0.002454646 0.004271636 -0.003331481 0.006257298 0.004082932 -0.000542956 0.001241557 0.002845668 -0.004117034 -0.001891126 0.006097993 -0.004804998 -0.003839643 0.000150220 0.000312826 -0.000898531 -0.004118975 -0.003978859 -0.001387438 -0.001876247 0.001104447 -0.001256188 -0.000491602 -0.000004618 -0.000480508 -0.000462566 -0.001734731 0.001150037 0.036153940 0.011935686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1917.30934759039 -1917.30942033964 -0.000072749253 -1917.30941957841 0.000000761229 -1917.30974746139 -0.000327882980 -1917.30974779779 -0.000000336396 -1917.30974778178 0.000000016012 -1917.30974834956 -0.000000567780 -1917.30974836038 -0.000000010821 -1917.30974836081 -0.000000000433 -1917.30974836087 -0.000000000060 -1917.30974836090 -0.000000000025 -1917.30974836 11 1.910849997059e+03 -7.021856212797e+03 1.949415205260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97470 1.01012 1.09131 0.92364 1.80350 1.79594 1.78794 0.22723 0.22806 0.22860 0.93333 0.83427 0.73354 0.96280 0.84014 0.68274 0.74383 1.22404 0.97396 1.01231 1.08187 0.92779 1.79499 1.79188 1.80056 0.22834 0.22856 0.22801 0.81967 0.78058 0.88969 0.84139 0.76254 0.94173 0.74383 1.22402 0.97456 1.01045 1.08771 0.92853 1.79072 1.79424 1.80258 0.22837 0.22827 0.22746 0.76883 0.81181 0.91977 0.74055 0.81397 0.96423 1.13231 0.85938 0.94308 0.90147 1.09864 1.18220 1.15434 0.28374 0.35034 0.35190 1.13236 0.85945 0.94139 0.90419 1.18163 0.98831 1.24858 0.41124 0.18730 0.44021 1.17443 0.81419 0.75081 0.59345 0.91915 0.76146 0.90697 0.09859 0.04326 0.16360 1.17441 0.81411 0.74703 0.63919 0.83102 0.91783 0.84079 0.07066 0.16533 0.14422 1.17442 0.81401 0.77427 0.25891 0.80860 0.82257 0.91136 -0.05307 0.09341 -0.06087 1.17442 0.81422 0.74918 0.56983 0.82169 0.82456 0.94055 0.05881 0.12086 0.15907 1.17444 0.81394 0.73977 0.71462 0.91519 0.84293 0.79254 0.10218 0.14609 0.04197 1.17433 0.81412 0.75223 0.52282 0.91727 0.83285 0.88329 0.13140 0.12693 0.14745 1.17449 0.81412 0.73906 0.75691 0.83909 0.81705 0.92737 0.11490 0.16175 0.19619 1.17436 0.81407 0.75226 0.51121 0.89889 0.83438 0.89257 0.14753 0.08336 0.09475 1.17437 0.81409 0.75162 0.53013 0.86526 0.85618 0.89692 0.01313 0.18843 0.14124 1.17447 0.81403 0.74738 0.64781 0.81125 0.81452 0.91601 0.02933 0.10923 0.03965 0.51101 0.26463 0.50996 0.27330 0.51193 0.24832 0.51003 0.26532 0.50932 0.27298 0.51123 0.25897 0.50584 0.19975 0.50719 0.21492 0.50819 0.22908 0.50716 0.21283 0.51141 0.23419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O O C C C C C C C C C C H H H H H H H H H H H -0.025706 -0.071757 -0.059907 -0.257415 -0.294662 -0.225908 -0.344594 0.456393 -0.233200 -0.283666 -0.302680 -0.540917 -0.203373 -0.231378 -0.103681 0.224360 0.216731 0.239756 0.224651 0.217702 0.229796 0.294414 0.277898 0.262730 0.280013 0.254399 0.00000 1.22286831e+00 -3.19659676e-01 9.30312615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1082 -0.8125 2.3646 3.9891 -120.0027 -105.5850 -110.4410 -6.9643 0.9402 1.1463 -7.9932 6.4246 1.5686 -6.9643 0.9402 1.1463 -39.0858 -90.9339 120.6244 32.0137 -59.8823 24.9191 3.6617 -49.6149 49.0679 -13.1800 -7472.2560 -1276.3166 -1265.5735 -657.1068 -648.3833 -402.7723 289.6750 -670.4566 289.3465 -1343.7602 -1303.7864 -440.8164 47.4286 -238.5650 -138.4962 0 -1917.3097484 8.24E-9 3.344E-5 -5.9427233,4.7765117,1.1662116,-5.1778226,0.6990341,0.8522676 C01 [X(C10H11Cl3O2)] 1.2228683 -0.3196597 0.9303126 @ -0.000004478 -0.000014825 0.000019022 0.000022302 0.000035050 -0.000016780 0.000015977 0.000006832 0.000002772 0.000008089 -0.000095529 -0.000055270 0.000000159 -0.000094790 -0.000037734 0.000018063 0.000108023 -0.000034034 0.000028615 0.000012561 0.000080836 0.000037300 0.000070169 0.000020393 -0.000005892 0.000101074 0.000063609 0.000013001 0.000031013 -0.000015310 -0.000009178 -0.000039781 0.000025456 -0.000080083 -0.000043582 -0.000002547 -0.000020317 -0.000023395 0.000001342 0.000026789 0.000017279 0.000001221 -0.000018616 -0.000003184 -0.000031236 -0.000005586 -0.000004746 -0.000002527 -0.000017907 -0.000026163 0.000000784 -0.000029297 -0.000002768 -0.000008428 -0.000005910 -0.000020483 -0.000002419 0.000003495 -0.000006961 -0.000013050 -0.000007726 -0.000026823 -0.000000215 0.000004296 0.000015018 -0.000000701 0.000021186 0.000006893 0.000010394 0.000010163 0.000002523 -0.000006407 0.000005122 -0.000000374 0.000006164 -0.000009569 -0.000003029 -0.000005337 258.46479999999985 AuxInfo=1/0/N:14,11,12,9,6,7,13,15,10,8,2,3,1,5,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:26ClClClOOCCC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s5;s1s8;s8;s2s9;s10;s11;s3s13s14;s6;s6;s7;s7;s9;s9;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000234288 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.46479999999985 0 1 AuxInfo=1/0/N:14,11,12,9,6,7,13,15,10,8,2,3,1,5,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:26ClClClOOCCC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s5;s1s8;s8;s2s9;s10;s11;s3s13s14;s6;s6;s7;s7;s9;s9;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4211.inp" -scrdir="/scratch/" chk=000234288-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000193 0.000067 0.085664 0.033128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.735355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1244.2812515274 196 440 196 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.46479999999985 AuxInfo=1/0/N:14,11,12,9,6,7,13,15,10,8,2,3,1,5,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:26ClClClOOCCC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s5;s1s8;s8;s2s9;s10;s11;s3s13s14;s6;s6;s7;s7;s9;s9;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.568886 0.000000 5.554763 10.411971 0.000000 2.962376 5.863897 6.039210 0.000000 5.914074 3.440926 7.048143 3.142095 0.000000 5.386787 3.419505 7.678971 2.507170 1.473096 0.000000 4.378496 4.900002 6.962913 1.477123 2.439123 1.526123 0.000000 2.802942 6.655467 4.646493 1.395967 3.479638 3.412248 2.491007 0.000000 6.787410 2.847434 7.702982 4.257049 1.461124 2.486848 3.753633 4.539174 0.000000 1.814050 7.928588 4.096162 2.398012 4.836625 4.714574 3.743762 1.421152 5.762257 0.000000 4.114061 6.551944 4.113532 2.494931 3.127257 3.618658 2.983114 1.417809 4.156243 2.438427 0.000000 8.194195 1.895420 9.057418 5.510419 2.509516 3.303225 4.708887 5.920400 1.527677 7.207802 5.475613 0.000000 2.778599 8.938420 2.790588 3.706817 5.689511 5.842679 4.938342 2.469408 6.521732 1.406451 2.834659 7.988209 0.000000 4.628655 7.737504 2.799433 3.767532 4.318974 4.993890 4.382583 2.459286 5.148848 2.814646 1.412078 6.458651 2.457648 0.000000 4.086360 8.834292 1.824153 4.215582 5.454490 5.934793 5.170261 2.822351 6.240379 2.417618 2.431052 7.641525 1.408782 1.406158 0.000000 6.302969 2.908744 8.659639 3.421926 2.124028 1.108463 2.162638 4.406166 2.947010 5.718500 4.555064 3.245014 6.864915 5.923710 6.928410 0.000000 5.176207 3.415466 7.970099 2.633769 2.132792 1.108955 2.169880 3.647965 2.619577 4.763557 4.104178 3.527154 5.954035 5.439105 6.216288 1.797610 0.000000 4.552550 5.227126 7.798888 2.045007 3.375064 2.151749 1.104126 3.266135 4.605742 4.310227 3.968562 5.397080 5.596986 5.334013 5.998836 2.379932 2.588885 0.000000 4.865650 5.318361 6.641309 2.138312 2.586757 2.181602 1.106612 2.632163 4.040158 3.938302 2.696617 4.901119 4.935841 4.001923 4.935352 2.620260 3.086070 1.799194 0.000000 6.482856 2.956123 7.943058 4.200443 2.128522 2.642653 3.935570 4.608473 1.109547 5.686560 4.513647 2.182690 6.525580 5.529447 6.440073 3.205101 2.289721 4.687626 4.483443 0.000000 6.986651 3.802205 7.112875 4.675940 2.044871 3.345809 4.374701 4.628201 1.107667 5.762537 3.987424 2.140443 6.296657 4.714926 5.826511 3.922512 3.524762 5.346576 4.503987 1.796820 0.000000 4.974921 5.709957 4.973631 2.759259 2.280122 3.028325 2.697921 2.173220 3.387023 3.429124 1.093503 4.566980 3.926504 2.174910 3.422740 3.849188 3.706711 3.763822 2.266768 3.955574 3.261992 0.000000 8.587227 2.433724 9.099971 5.783592 2.681025 3.577243 4.816367 6.122135 2.185959 7.477638 5.511628 1.099894 8.203650 6.448984 7.734056 3.369863 4.091990 5.505507 4.771063 3.098655 2.588871 4.491934 0.000000 8.934018 2.426710 9.533647 6.394522 3.445141 4.303679 5.719668 6.716734 2.183929 7.932868 6.222084 1.101751 8.627065 7.076974 8.228726 4.302254 4.373131 6.431846 5.936377 2.589196 2.429760 5.359574 1.813783 0.000000 2.903438 9.919372 2.931170 4.571465 6.734367 6.819460 5.883602 3.456840 7.519461 2.173728 3.927297 9.006793 1.092650 3.450456 2.185741 7.845167 6.846259 6.448159 5.934678 7.443661 7.286101 5.018991 9.263377 9.615910 0.000000 5.722015 7.936982 2.933788 4.666118 4.593660 5.504244 5.054222 3.449510 5.307771 3.908021 2.178202 6.481490 3.446427 1.093427 2.176061 6.351492 6.045360 6.051928 4.532948 5.842569 4.713169 2.508788 6.349599 7.024568 4.352583 0.000000 C10H11Cl3O2 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 0 258.46479999999985 AuxInfo=1/0/N:14,11,12,9,6,7,13,15,10,8,2,3,1,5,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:26ClClClOOCCC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s5;s1s8;s8;s2s9;s10;s11;s3s13s14;s6;s6;s7;s7;s9;s9;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6533735 0.1620251 0.1356435 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 37473 LenC2= 6524 LenP2D= 20547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.95D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1917.10892629389 -1917.14279761380 -0.033871319905 -1917.27717151948 -0.134373905684 -1917.28048888150 -0.003317362020 -1917.30869867965 -0.028209798143 -1917.30950784218 -0.000809162534 -1917.30958885606 -0.000081013884 -1917.30960655004 -0.000017693978 -1917.30960783512 -0.000001285080 -1917.30972690225 -0.000119067126 -1917.30972721910 -0.000000316857 -1917.30972710137 0.000000117739 -1917.30972729872 -0.000000197349 -1917.30972730599 -0.000000007271 -1917.30972730682 -0.000000000835 -1917.30972730684 -0.000000000020 -1917.30972730682 0.000000000018 -1917.30972731 17 1.910850013573e+03 -7.021855842077e+03 1.949414849669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200984. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.08D-14 1.23D-09 XBig12= 2.80D+02 9.00D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.08D-14 1.23D-09 XBig12= 6.72D+01 1.45D+00. 78 vectors produced by pass 2 Test12= 1.08D-14 1.23D-09 XBig12= 5.89D-01 1.16D-01. 78 vectors produced by pass 3 Test12= 1.08D-14 1.23D-09 XBig12= 6.10D-04 2.95D-03. 62 vectors produced by pass 4 Test12= 1.08D-14 1.23D-09 XBig12= 9.54D-08 2.96D-05. 9 vectors produced by pass 5 Test12= 1.08D-14 1.23D-09 XBig12= 1.05D-11 2.74D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.23D-09 XBig12= 2.03D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.294 23.170 163.127 15.353 -4.477 82.798 285.823 54.296 316.640 37.463 -21.442 132.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1272.900S 2017-12-15T14:38:47.000+01:00 -100.70420 -100.70404 -100.70032 -18.80295 -18.78764 -9.98484 -9.97679 -9.97285 -9.97283 -9.97153 -9.97022 -9.96345 -9.93108 -9.92677 -9.92111 -9.18319 -9.18290 -9.17905 -7.00903 -7.00900 -7.00472 -6.99512 -6.99495 -6.99492 -6.99421 -6.99126 -6.99101 -0.98197 -0.95505 -0.82235 -0.78886 -0.78353 -0.75277 -0.72454 -0.68848 -0.68283 -0.65561 -0.59941 -0.57317 -0.55796 -0.53839 -0.49829 -0.47718 -0.45198 -0.44935 -0.44181 -0.42493 -0.41442 -0.41228 -0.40139 -0.39498 -0.38171 -0.37306 -0.36914 -0.35506 -0.34750 -0.33968 -0.32136 -0.29935 -0.29072 -0.28918 -0.27163 -0.27034 -0.26653 -0.26547 -0.26254 -0.23432 -0.22882 -0.19998 -0.05583 -0.04321 -0.04272 -0.03352 0.00232 0.03333 0.04483 0.07811 0.08379 0.08749 0.09591 0.10218 0.11124 0.12182 0.13736 0.14427 0.14761 0.15375 0.16803 0.16880 0.17736 0.18586 0.19830 0.20307 0.22423 0.23620 0.24931 0.25958 0.26724 0.27602 0.27944 0.28324 0.29078 0.30025 0.32205 0.32845 0.33444 0.33841 0.34812 0.35337 0.36095 0.36639 0.38215 0.39372 0.40150 0.40174 0.40638 0.42004 0.42400 0.43695 0.45460 0.47451 0.50650 0.51641 0.52119 0.54849 0.59359 0.60019 0.60612 0.61180 0.65246 0.67242 0.67887 0.69282 0.70063 0.72139 0.72676 0.75522 0.75982 0.80260 0.81403 0.83221 0.83644 0.86635 0.87120 0.88381 0.89039 0.90299 0.92672 0.95171 0.97216 0.98541 0.99699 1.00716 1.02723 1.05946 1.07666 1.08580 1.09353 1.13427 1.13972 1.16392 1.20988 1.25266 1.28287 1.30778 1.32085 1.44069 1.68490 1.79212 5.87034 5.88130 5.89205 5.90034 5.90483 5.90672 5.91269 5.91756 5.92504 8.65682 8.76697 8.85794 22.23511 22.42108 22.47229 22.49889 22.55933 22.56934 22.59004 22.62548 22.67190 22.76262 41.49516 41.55218 217.53009 217.66061 217.76856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O O C C C C C C C C C C H H H H H H H H H H H -0.025736 -0.071724 -0.059920 -0.257380 -0.294625 -0.225961 -0.344604 0.456148 -0.233186 -0.283641 -0.302297 -0.541002 -0.203411 -0.231452 -0.103582 0.224395 0.216720 0.239746 0.224661 0.217694 0.229828 0.294248 0.277915 0.262744 0.280013 0.254410 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 Cl Cl Cl O O C C C C C C C C C C -0.025736 -0.071724 -0.059920 -0.257380 -0.294625 0.215153 0.119803 0.456148 0.214336 -0.283641 -0.008049 -0.000343 0.076602 0.022958 -0.103582 0.00000 1.34375942e+00 -7.86397897e-01 1.97483462e-01 1.82293835e+02 2.31702621e+01 1.63126566e+02 1.53533455e+01 -4.47697163e+00 8.27977331e+01 -7.3585 -4.4909 -0.0008 0.0021 0.0023 5.1175 17.2560 24.6653 30.7657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8359 24.6495 30.6295 60.0085 84.8310 112.0489 119.9880 129.9520 165.4092 179.2232 234.5938 276.9301 301.0087 329.5318 343.8445 367.0392 391.5491 427.7718 441.7405 501.5133 529.0672 548.3985 594.6297 614.5603 672.0475 700.4299 757.4177 780.7319 812.5924 859.0806 870.8341 886.8342 936.2206 947.7483 994.0872 1013.9173 1029.0811 1033.9486 1083.7672 1091.3554 1108.4380 1150.4351 1168.0196 1207.2640 1226.7487 1247.0019 1258.0491 1277.5464 1302.6684 1350.2502 1358.3766 1361.7889 1381.0900 1387.1417 1426.2162 1438.2800 1454.3241 1461.2537 1465.1430 1569.2668 1592.5538 2969.2400 2972.1580 3003.3002 3033.4893 3037.2224 3055.2380 3080.3661 3141.7747 3158.0735 3176.2504 3182.5240 8.6427 5.4889 7.1583 4.6050 11.3895 5.2195 4.4135 5.7865 5.9745 13.8745 4.5895 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