Gaussian 09 GINC-KIMIK2033 CBGUSER 000076071 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 303.0533999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:26ClClO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;s9;s3s7s9;s4s8s10;s5s7;s6s8;s1s9;s2s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22222.inp" -scrdir="/scratch/" chk=000076071.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076071 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 13 14 15 16 17 17 18 19 19 20 15 16 11 12 13 25 14 26 8 11 13 12 14 10 11 15 12 16 17 18 19 20 18 21 22 20 23 24 1.7352 1.735 1.2231 1.2232 1.3637 0.9684 1.3636 0.9724 1.3964 1.4772 1.4001 1.4771 1.4001 1.3964 1.4772 1.4 1.4773 1.3999 1.3953 1.3952 1.3951 1.3951 1.3934 1.0868 1.0871 1.3935 1.0876 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 8 8 11 7 7 12 10 10 11 9 9 12 3 3 7 4 4 8 5 5 7 6 6 8 1 1 9 2 2 10 13 13 18 14 14 17 15 15 20 16 16 19 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 26 11 13 13 12 14 14 11 15 15 12 16 16 7 9 9 8 10 10 7 17 17 8 18 18 9 19 19 10 20 20 18 21 21 17 22 22 20 23 23 19 24 24 110.8986 109.7239 120.4795 119.918 119.6025 120.4781 119.918 119.6039 120.4856 119.9103 119.6041 120.4701 119.9262 119.6038 118.9006 122.0604 119.039 118.9087 122.0436 119.0477 123.2684 116.752 119.9796 123.2812 116.7412 119.9775 125.902 114.1134 119.9846 125.9136 114.1094 119.977 120.0983 120.4149 119.4868 120.1086 120.9894 118.902 120.0968 121.3121 118.591 120.105 121.3075 118.5874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 25 25 26 26 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 5 5 7 7 6 6 8 8 1 1 9 9 2 2 10 10 13 13 21 21 15 15 23 23 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 13 13 14 14 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 7 17 8 18 12 14 12 14 3 9 3 9 5 17 5 17 4 10 4 10 6 18 6 18 12 16 12 16 3 7 3 7 1 19 1 19 4 8 4 8 2 20 2 20 18 21 18 21 17 22 17 22 20 23 20 23 19 24 19 24 14 22 14 22 16 24 16 24 0.2903 -179.6524 -179.9974 -0.0052 -0.0235 179.9776 179.999 0.0 -179.8939 0.0542 0.0837 -179.9682 -179.9552 -0.0143 0.067 -179.9921 -179.9809 -0.0345 0.018 179.9644 -179.9938 0.0143 0.0073 -179.9847 -0.0325 179.9756 179.9872 -0.0047 179.9208 -0.0256 -0.0989 179.9547 -179.9914 -0.0094 0.0282 -179.9898 -179.9923 0.0631 -0.0003 -179.9449 179.9524 0.0093 -0.0396 -179.9827 179.959 -0.0316 0.0144 -179.9763 179.9933 -0.0055 -0.0143 179.987 -179.997 -0.0087 0.0189 -179.9928 -179.9493 0.037 0.0002 179.9865 -0.0001 179.9987 179.9907 -0.0105 -0.0143 179.999 179.997 0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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= 9870 NPrTT= 50522 LenC2= 8565 LenP2D= 27962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.14D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01068 0.01251 0.01542 0.01633 0.01768 0.01808 0.01898 0.01916 0.02111 0.02116 0.02119 0.02120 0.02129 0.02137 0.02157 0.02158 0.02160 0.02161 0.02166 0.02167 0.02173 0.04306 0.10508 0.13187 0.14555 0.16001 0.16005 0.16016 0.16379 0.18866 0.21382 0.22502 0.22633 0.24620 0.24933 0.25000 0.25000 0.25000 0.25025 0.25089 0.25202 0.26923 0.27899 0.29395 0.31882 0.32032 0.32958 0.34682 0.35090 0.35111 0.35174 0.35221 0.35763 0.38568 0.39256 0.42010 0.43750 0.43920 0.45202 0.45856 0.45991 0.46314 0.46340 0.46875 0.47634 0.48475 0.52595 0.52999 0.62189 0.85062 0.92470 1.00116 RFO step: Lambda=-3.33178022D-06. 1 2 3 0.00159638 0.00000251 0.00000000 0.00000169 0.00000112 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.42748 3.42902 2.45320 2.39394 2.58492 1.97883 2.62982 1.87565 2.71300 2.76663 2.71848 2.81023 2.68968 2.73769 2.80777 2.69233 2.86950 2.68784 2.68600 2.70030 2.66155 2.66612 2.63377 2.06523 2.07470 2.64835 2.06522 2.06571 1.85099 1.92444 2.12039 2.10766 2.05514 2.09489 2.06514 2.12316 2.07643 2.07752 2.12924 2.10753 2.05993 2.11573 2.07448 2.10735 2.10136 2.11652 2.10087 2.06578 2.14136 2.05613 2.08569 2.10277 2.08400 2.09642 2.17925 1.98559 2.11835 2.18225 1.97702 2.12391 2.08996 2.06657 2.12665 2.12150 2.07820 2.08348 2.08982 2.09106 2.10231 2.09684 2.08674 2.09961 -0.00150 3.13958 -3.14143 -0.00002 0.00016 -3.14133 -3.14140 0.00029 -3.14117 -0.00234 0.00039 3.13922 3.14048 -0.00058 -0.00108 3.14104 3.13748 0.00224 -0.00421 -3.13945 3.14156 0.00015 0.00007 -3.14134 0.00048 -3.14139 -3.14115 0.00017 3.14076 0.00198 -0.00080 -3.13958 3.14157 -0.00013 -0.00006 3.14143 -3.13786 -0.00257 0.00401 3.13931 -3.14158 -0.00010 -0.00026 3.14122 -3.14067 0.00054 0.00043 -3.14155 3.14146 0.00009 -0.00031 3.14150 3.14151 -0.00003 0.00002 -3.14152 3.14148 -0.00007 -0.00002 -3.14157 0.00002 3.14139 -3.14118 0.00020 0.00006 -3.14158 -3.14159 -0.00004 0.00002 -0.00002 0.00018 0.00042 0.00018 0.00006 0.00015 0.00026 0.00006 0.00009 0.00024 0.00022 0.00034 0.00009 0.00029 0.00043 0.00032 0.00045 0.00014 0.00011 0.00003 0.00000 -0.00009 0.00003 0.00010 -0.00014 0.00007 0.00007 -0.00022 0.00000 0.00007 0.00002 -0.00009 -0.00003 -0.00007 0.00010 -0.00002 0.00000 0.00002 -0.00002 -0.00006 0.00008 0.00008 -0.00008 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00011 -0.00002 -0.00009 0.00008 -0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00007 -0.00006 -0.00001 0.00011 -0.00009 -0.00002 0.00011 -0.00009 -0.00001 0.00014 0.00019 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00011 0.00001 0.00011 0.00009 0.00004 0.00009 0.00004 0.00015 -0.00012 0.00016 -0.00011 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 -0.00008 0.00002 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00012 0.00014 -0.00014 0.00012 0.00001 0.00001 0.00003 0.00004 -0.00008 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00084 0.00073 -0.00004 0.00022 0.00021 -0.00121 0.00020 0.00019 0.00013 0.00004 -0.00020 -0.00040 0.00024 -0.00010 -0.00005 -0.00024 0.00008 -0.00004 -0.00011 -0.00029 -0.00019 -0.00020 -0.00013 -0.00002 -0.00004 0.00003 -0.00005 -0.00004 -0.00044 0.00003 0.00026 -0.00029 0.00004 -0.00019 -0.00011 0.00030 0.00006 -0.00008 0.00002 0.00002 -0.00022 0.00020 0.00044 -0.00022 -0.00024 0.00030 -0.00039 0.00009 0.00003 -0.00041 0.00037 -0.00011 -0.00013 0.00024 -0.00033 -0.00002 0.00034 -0.00014 -0.00016 0.00030 -0.00007 -0.00030 0.00036 -0.00014 -0.00017 0.00031 -0.00022 -0.00011 0.00032 -0.00013 -0.00019 0.00031 0.00109 0.00142 -0.00005 0.00004 -0.00004 -0.00015 -0.00004 -0.00015 -0.00003 0.00149 -0.00002 0.00150 0.00063 0.00030 0.00062 0.00030 0.00190 -0.00150 0.00201 -0.00139 0.00002 -0.00007 -0.00009 -0.00018 -0.00027 -0.00009 -0.00026 -0.00009 0.00024 -0.00131 0.00023 -0.00132 -0.00001 0.00007 0.00000 0.00007 -0.00171 0.00166 -0.00189 0.00148 0.00002 0.00005 0.00020 0.00023 -0.00053 -0.00029 -0.00022 0.00002 0.00007 -0.00007 0.00015 0.00002 0.00006 0.00003 0.00000 -0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00013 -0.00025 -0.00011 -0.00004 -0.00002 -0.00001 0.00001 -0.00099 -0.00098 0.00010 0.00016 0.00014 0.00119 0.00000 0.00021 -0.00008 0.00028 0.00069 0.00101 0.00036 0.00036 0.00103 0.00129 0.00077 0.00101 0.00039 0.00054 0.00027 0.00020 -0.00003 0.00011 0.00031 -0.00040 0.00025 0.00025 -0.00070 -0.00019 -0.00011 0.00040 -0.00029 0.00015 -0.00001 -0.00014 -0.00016 0.00012 0.00004 -0.00008 0.00018 -0.00010 -0.00034 0.00008 0.00026 -0.00044 0.00051 -0.00005 0.00005 0.00041 -0.00045 -0.00002 0.00035 -0.00033 0.00095 -0.00022 -0.00073 0.00051 0.00007 -0.00058 0.00006 0.00042 -0.00048 0.00034 -0.00002 -0.00032 0.00057 -0.00020 -0.00037 0.00044 -0.00012 -0.00032 0.00013 0.00036 0.00000 0.00008 0.00044 0.00027 0.00027 0.00010 0.00043 0.00070 0.00060 0.00087 0.00028 0.00005 0.00012 -0.00011 0.00198 -0.00163 0.00216 -0.00145 -0.00009 -0.00017 -0.00027 -0.00035 -0.00066 -0.00043 -0.00050 -0.00027 -0.00030 -0.00058 -0.00046 -0.00074 0.00001 0.00019 0.00018 0.00035 -0.00182 0.00176 -0.00206 0.00152 0.00013 0.00019 0.00036 0.00042 -0.00035 -0.00020 -0.00013 0.00002 0.00002 -0.00001 0.00010 0.00006 0.00015 0.00007 -0.00001 -0.00008 0.00004 0.00001 -0.00001 -0.00005 0.00005 0.00009 -0.00010 -0.00007 -0.00008 -0.00005 -0.00001 0.00003 -0.00015 -0.00025 0.00006 0.00038 0.00035 -0.00003 0.00020 0.00040 0.00004 0.00032 0.00049 0.00061 0.00060 0.00026 0.00098 0.00104 0.00086 0.00097 0.00028 0.00025 0.00008 0.00001 -0.00016 0.00009 0.00027 -0.00036 0.00020 0.00021 -0.00114 -0.00017 0.00014 0.00011 -0.00025 -0.00004 -0.00012 0.00016 -0.00010 0.00004 0.00006 -0.00006 -0.00004 0.00011 0.00011 -0.00013 0.00002 -0.00014 0.00012 0.00005 0.00008 0.00000 -0.00008 -0.00013 0.00022 -0.00010 0.00063 -0.00024 -0.00039 0.00038 -0.00010 -0.00028 -0.00001 0.00012 -0.00011 0.00020 -0.00019 -0.00001 0.00036 -0.00031 -0.00005 0.00031 -0.00031 -0.00001 0.00122 0.00177 -0.00004 0.00012 0.00040 0.00012 0.00023 -0.00006 0.00040 0.00220 0.00058 0.00237 0.00091 0.00035 0.00074 0.00018 0.00387 -0.00314 0.00417 -0.00285 -0.00007 -0.00024 -0.00036 -0.00053 -0.00093 -0.00052 -0.00076 -0.00036 -0.00006 -0.00189 -0.00023 -0.00205 0.00001 0.00025 0.00017 0.00042 -0.00353 0.00342 -0.00395 0.00300 0.00015 0.00024 0.00055 0.00064 -0.00088 -0.00049 -0.00034 0.00004 0.00009 -0.00008 0.00025 0.00008 0.00021 0.00010 -0.00001 -0.00012 0.00009 0.00003 0.00001 -0.00005 0.00005 0.00022 -0.00035 -0.00018 -0.00013 -0.00006 -0.00002 0.00005 3.42734 3.42877 2.45326 2.39432 2.58527 1.97880 2.63001 1.87606 2.71304 2.76695 2.71897 2.81084 2.69028 2.73795 2.80875 2.69337 2.87036 2.68881 2.68628 2.70055 2.66163 2.66613 2.63361 2.06532 2.07498 2.64799 2.06542 2.06592 1.84985 1.92428 2.12053 2.10776 2.05489 2.09485 2.06502 2.12331 2.07632 2.07756 2.12930 2.10746 2.05989 2.11583 2.07459 2.10722 2.10138 2.11637 2.10099 2.06583 2.14144 2.05613 2.08561 2.10264 2.08422 2.09633 2.17987 1.98535 2.11796 2.18263 1.97692 2.12364 2.08995 2.06670 2.12654 2.12170 2.07802 2.08347 2.09018 2.09075 2.10226 2.09715 2.08643 2.09961 -0.00028 3.14135 -3.14147 0.00010 0.00056 -3.14122 -3.14117 0.00023 -3.14077 -0.00015 0.00096 3.14158 3.14140 -0.00023 -0.00034 3.14122 3.14135 -0.00089 -0.00005 3.14089 3.14149 -0.00009 -0.00029 3.14132 -0.00045 3.14127 3.14127 -0.00019 3.14070 0.00009 -0.00103 3.14155 3.14158 0.00012 0.00012 -3.14134 -3.14139 0.00085 0.00007 -3.14088 -3.14143 0.00014 0.00029 -3.14132 -3.14155 0.00005 0.00008 -3.14151 3.14155 0.00001 -0.00006 3.14158 -3.14146 0.00007 0.00001 3.14154 3.14156 -0.00005 -0.00001 3.14156 0.00007 -3.14158 -3.14153 0.00002 -0.00007 3.14155 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000451 0.000110 0.007595 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.408906e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 13 14 15 16 17 17 18 19 19 20 15 16 11 12 13 25 14 26 8 11 13 12 14 10 11 15 12 16 17 18 19 20 18 21 22 20 23 24 1.8137 1.8146 1.2982 1.2668 1.3679 1.0471 1.3916 0.9926 1.4357 1.464 1.4386 1.4871 1.4233 1.4487 1.4858 1.4247 1.5185 1.4223 1.4214 1.4289 1.4084 1.4109 1.3937 1.0929 1.0979 1.4014 1.0929 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 13 14 8 8 11 7 7 12 10 10 11 9 9 12 3 3 7 4 4 8 5 5 7 6 6 8 1 1 9 2 2 10 13 13 18 14 14 17 15 15 20 16 16 19 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 26 11 13 13 12 14 14 11 15 15 12 16 16 7 9 9 8 10 10 7 17 17 8 18 18 9 19 19 10 20 20 18 21 21 17 22 22 20 23 23 19 24 24 106.0539 110.2625 121.4892 120.7598 117.751 120.0283 118.3238 121.648 118.9705 119.033 121.9965 120.7523 118.0255 121.2222 118.8587 120.7422 120.3989 121.2674 120.371 118.3606 122.691 117.8077 119.5012 120.4796 119.4042 120.1162 124.8617 113.7659 121.3724 125.0339 113.2748 121.6913 119.7458 118.4059 121.8483 121.5532 119.0721 119.3747 119.7379 119.8087 120.4534 120.1398 119.5612 120.299 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 25 25 26 26 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 5 5 7 7 6 6 8 8 1 1 9 9 2 2 10 10 13 13 21 21 15 15 23 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 13 13 14 14 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 7 17 8 18 12 14 12 14 3 9 3 9 5 17 5 17 4 10 4 10 6 18 6 18 12 16 12 16 3 7 3 7 1 19 1 19 4 8 4 8 2 20 2 20 18 21 18 21 17 22 17 22 20 23 20 23 19 24 19 24 14 22 14 22 16 24 16 -0.086 179.8845 -179.9905 -0.0011 0.0092 -179.9852 -179.989 0.0166 -179.976 -0.1342 0.0222 179.864 179.9365 -0.0335 -0.0617 179.9682 179.7644 0.1286 -0.2414 180.1229 179.9982 0.0088 0.0039 180.0145 0.0273 180.0115 180.0254 0.0096 179.9522 0.1134 -0.0459 180.1153 179.9988 -0.0076 -0.0032 -180.0095 -179.7864 -0.1473 0.2299 -180.131 -179.9992 -0.0056 -0.0151 -180.0214 -179.947 0.0309 0.0244 -179.9976 179.9925 0.0051 -0.018 179.9946 -180.0047 -0.0017 0.001 180.004 179.9934 -0.0042 -0.001 180.0014 0.001 -180.0116 -179.9762 0.0112 0.0033 180.001 180.0004 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 303.0533999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:26ClClO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;s9;s3s7s9;s4s8s10;s5s7;s6s8;s1s9;s2s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.244100 0.000000 2.738757 6.391002 0.000000 6.391050 2.738641 5.340200 0.000000 5.246457 7.871842 2.534124 5.989805 0.000000 7.872041 5.246756 5.989798 2.534518 5.515700 0.000000 4.626405 5.488375 2.329057 3.589123 2.432022 3.690133 0.000000 5.488444 4.626352 3.589089 2.329109 3.690122 2.432097 1.396400 0.000000 2.796412 4.066763 2.365557 3.612845 4.356902 5.165894 2.546100 2.903887 0.000000 4.066822 2.796276 3.612918 2.365556 5.165813 4.357207 2.903974 2.546200 1.396400 0.000000 3.149578 5.291114 1.223066 4.117737 2.881501 4.926660 1.477239 2.494957 1.477153 2.494957 0.000000 5.291164 3.149663 4.117637 1.223159 4.926453 2.881678 2.494820 1.477102 2.494871 1.477274 2.894900 0.000000 5.435296 6.854312 2.763835 4.749152 1.363731 4.155070 1.400073 2.420816 3.823901 4.303849 2.487123 3.777625 0.000000 6.854378 5.435264 4.749101 2.763922 4.155165 1.363649 2.420816 1.400073 4.303761 3.823999 3.777766 2.487021 2.793000 0.000000 1.735166 4.522024 2.823779 4.784070 5.233018 6.541498 3.823882 4.303713 1.400023 2.420679 2.487025 3.777615 4.973100 5.703684 0.000000 4.522228 1.734978 4.784156 2.823554 6.541316 5.233159 4.303674 3.823802 2.420766 1.399900 3.777635 2.487021 5.703646 4.973000 2.792900 0.000000 6.807895 7.419389 4.158115 4.973095 2.349378 3.633721 2.420601 2.793752 4.966700 5.158958 3.769234 4.270814 1.395282 2.416315 6.219683 6.524961 0.000000 7.419355 6.807766 4.972949 4.158114 3.633878 2.349098 2.793665 2.420501 5.158766 4.966700 4.270864 3.769018 2.416265 1.395195 6.524929 6.219495 1.393400 0.000000 2.633485 3.954130 4.217385 5.022611 6.590421 7.149995 4.966600 5.158766 2.420501 2.793579 3.769038 4.270813 6.219595 6.524962 1.395145 2.416315 7.387200 7.517367 0.000000 3.954298 2.633262 5.022679 4.217161 7.149741 6.590548 5.158696 4.966500 2.793629 2.420301 4.270741 3.768998 6.524899 6.219484 2.416215 1.395145 7.517386 7.387000 1.393500 0.000000 7.547889 8.505908 4.825500 6.036584 2.574683 4.495940 3.408693 3.880567 5.936811 6.219849 4.644821 5.357599 2.159505 3.397526 7.128205 7.595369 1.086841 2.147938 8.350450 8.553417 0.000000 8.505880 7.555547 6.034639 4.833652 4.490372 2.584388 3.880679 3.412669 6.222075 5.941552 5.357809 4.650656 3.393755 2.165726 7.597344 7.133830 2.141896 1.087145 8.556738 8.355236 2.453806 0.000000 2.748343 4.769921 4.902470 6.085424 7.377493 8.237566 5.944292 6.223642 3.415151 3.880941 4.654207 5.358082 7.137355 7.598721 2.169422 3.391988 8.358416 8.558812 1.087585 2.138979 9.288311 9.608585 0.000000 4.770153 2.748063 6.085553 4.902220 8.237361 7.377626 6.223609 5.944210 3.881040 3.414984 5.358058 4.654192 7.598696 7.137250 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0.91819 0.93567 0.94792 0.96231 0.98142 0.98375 1.01140 1.02950 1.04060 1.05954 1.06951 1.09638 1.12579 1.12856 1.15202 1.17326 1.17480 1.20210 1.21202 1.24299 1.26401 1.31464 1.39007 1.41958 1.63862 1.68735 1.73986 1.79307 5.86239 5.86990 5.89585 5.90263 5.93449 5.94791 8.87870 8.94274 22.19204 22.41379 22.50788 22.54214 22.55889 22.56581 22.61233 22.62662 22.68529 22.70054 22.70634 22.72736 22.79980 22.81200 41.50119 41.52514 41.53843 41.58076 217.79890 217.86967 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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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|26 H 1S|2S 0.74383 1.22401 0.97493 1.00876 1.09981 0.90624 1.80439 1.78251 1.80137 0.22659 0.22846 0.22752 0.95155 0.67149 0.90469 0.91449 0.52161 0.93863 0.74384 1.22400 0.97496 1.00873 1.10077 0.90576 1.80444 1.78242 1.80133 0.22655 0.22847 0.22751 0.95263 0.67040 0.90441 0.91243 0.51906 0.93704 1.13239 0.85928 0.96167 0.86901 1.34035 1.08472 0.99867 0.45037 0.18530 0.36988 1.13249 0.85913 0.97756 0.85453 1.37143 1.08136 0.93789 0.40296 0.18137 0.33082 1.13219 0.85953 0.94412 0.87567 1.21310 1.01860 1.26487 0.34227 0.23161 0.50417 1.13229 0.85939 0.95464 0.88158 1.12282 1.05545 1.29216 0.28390 0.27236 0.50334 1.17417 0.81372 0.74330 0.44993 0.91201 0.92874 0.83409 -0.01849 -0.21896 0.26122 1.17420 0.81367 0.74600 0.46976 0.91359 0.92661 0.82294 -0.02267 -0.17101 0.23521 1.17423 0.81366 0.74862 0.43438 0.91798 0.92457 0.81200 -0.14154 -0.29033 0.21063 1.17424 0.81364 0.75003 0.43780 0.92778 0.92185 0.79992 -0.11095 -0.29417 0.20438 1.17444 0.81357 0.78540 0.32479 0.95027 0.87355 0.71663 0.11324 0.07803 0.16475 1.17442 0.81358 0.78385 0.32894 0.93790 0.88136 0.73076 0.22227 0.07851 0.17607 1.17436 0.81382 0.77368 0.29658 0.97259 0.79791 0.80117 0.03659 0.05515 0.17618 1.17433 0.81380 0.77313 0.30101 0.97592 0.78877 0.81318 -0.06210 0.02122 0.17715 1.17434 0.81377 0.74276 0.71282 0.96833 0.81239 0.81826 0.12950 -0.03666 0.24971 1.17434 0.81378 0.74228 0.71275 0.96677 0.81537 0.81784 0.13068 -0.03763 0.24850 1.17432 0.81402 0.75383 0.53574 0.94401 0.93022 0.76623 0.14934 0.05776 0.22761 1.17431 0.81403 0.74930 0.54604 0.92626 0.93681 0.78721 0.07959 0.15221 0.26426 1.17437 0.81399 0.75675 0.51010 0.94076 0.93003 0.75721 0.09341 0.03772 0.21582 1.17437 0.81398 0.75777 0.51102 0.94257 0.93058 0.75207 0.09337 0.03848 0.21469 0.51273 0.21835 0.51686 0.24903 0.51348 0.21305 0.51344 0.21247 0.46886 0.13421 0.49439 0.14672 -0.9830 0.4653 0.0142 1.0877 -93.2206 -142.3126 -127.1284 -10.9750 -0.0147 -0.0429 27.6666 -21.4254 -6.2412 -10.9750 -0.0147 -0.0429 -128.8695 -0.5171 -0.0236 -52.2505 60.7744 0.0424 -33.7761 0.3863 0.1544 0.0515 -3842.5172 -3204.2874 -130.1133 -232.3623 0.0575 -94.4657 -0.4710 0.0287 -0.0003 -1225.2099 -851.9617 -545.3563 -0.0564 -0.1876 2.3428 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 0 303.0533999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:26ClClO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;s9;s3s7s9;s4s8s10;s5s7;s6s8;s1s9;s2s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.414011 0.000000 2.810949 6.569828 0.000000 6.579245 2.806028 5.509336 0.000000 5.255411 8.007370 2.471484 6.126908 0.000000 8.039683 5.409774 6.096658 2.620767 5.604495 0.000000 4.719872 5.607145 2.379771 3.688687 2.462958 3.736977 0.000000 5.634785 4.743590 3.693741 2.402486 3.763666 2.443745 1.435656 0.000000 2.876388 4.187170 2.421744 3.724871 4.348503 5.258357 2.559784 2.966335 0.000000 4.195696 2.877308 3.715969 2.419866 5.203848 4.425508 2.928343 2.581197 1.448723 0.000000 3.256736 5.405471 1.298178 4.211610 2.862707 4.972226 1.464038 2.529876 1.485808 2.528163 0.000000 5.455901 3.256510 4.242526 1.266818 4.994517 2.910251 2.531682 1.487111 2.579582 1.518474 2.944829 0.000000 5.506079 7.019221 2.763795 4.898775 1.367881 4.237908 1.438556 2.498616 3.854027 4.365938 2.484789 3.856115 0.000000 7.007396 5.617175 4.834456 2.894319 4.213897 1.391638 2.454780 1.423320 4.389034 3.901927 3.811343 2.541364 2.846740 0.000000 1.813747 4.615267 2.905791 4.895257 5.247306 6.655110 3.872427 4.391019 1.424720 2.476291 2.545734 3.874573 5.030482 5.813748 0.000000 4.616130 1.814560 4.881504 2.898885 6.588507 5.356536 4.350529 3.892275 2.461350 1.422343 3.818002 2.562793 5.787703 5.099620 2.808485 0.000000 6.909736 7.616303 4.184998 5.139833 2.388599 3.719458 2.470534 2.872752 5.029426 5.245373 3.790541 4.359797 1.421368 2.463466 6.308521 6.645131 0.000000 7.536551 7.013483 5.011871 4.320828 3.663929 2.435398 2.821587 2.471576 5.228184 5.051231 4.284631 3.845756 2.434856 1.428939 6.619350 6.352082 1.393729 0.000000 2.707826 4.038009 4.313358 5.133659 6.622325 7.285487 5.030079 5.257640 2.470385 2.861752 3.839117 4.380197 6.297733 6.658942 1.408434 2.437241 7.499773 7.640542 0.000000 4.038653 2.703020 5.124594 4.309175 7.193642 6.728036 5.219099 5.055364 2.845306 2.474265 4.331055 3.866701 6.612202 6.358015 2.430212 1.410852 7.641396 7.524384 1.401448 0.000000 7.610398 8.708894 4.812409 6.216973 2.591343 4.611561 3.452474 3.965461 5.982260 6.302189 4.649716 5.452413 2.166237 3.463201 7.194710 7.711023 1.092872 2.178146 8.443158 8.665633 0.000000 8.633736 7.765281 6.083954 4.987512 4.542658 2.657712 3.919446 3.458817 6.300874 6.030233 5.382495 4.723024 3.428696 2.184451 7.701372 7.274608 2.156148 1.097887 8.689493 8.501985 2.509102 0.000000 2.775438 4.870648 4.971878 6.206141 7.384448 8.377857 5.998686 6.321616 3.455484 3.954609 4.713955 5.473061 7.197895 7.730970 2.169876 3.430850 8.455778 8.673031 1.092866 2.170472 9.360204 9.733907 0.000000 4.874829 2.761606 6.198811 4.959842 8.286614 7.498940 6.282041 6.020455 3.938396 3.456313 5.424103 4.731766 7.687020 7.264979 3.424279 2.169600 8.680944 8.490789 2.169047 1.093127 9.718434 9.434465 2.506849 0.000000 4.240428 7.638143 1.519559 6.086906 1.047150 6.014718 2.443002 3.872421 3.697622 4.768274 2.261819 4.867466 1.939032 4.638949 4.401995 6.079809 3.241681 4.373677 5.803134 6.513597 3.604753 5.347382 6.490410 7.602195 0.000000 8.904647 6.343182 6.803859 3.582099 5.991373 0.992553 4.424166 3.270233 6.174683 5.404516 5.758353 3.893872 4.657209 1.969403 7.585215 6.348472 3.847140 2.457054 8.260491 7.720468 4.564756 2.243195 9.351830 8.487753 6.537715 0.000000 0.3520840 0.2700018 0.1528139 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= 217 217 217 217 218 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 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= 9870 NPrTT= 50522 LenC2= 8530 LenP2D= 27677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.22D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 216 217 217 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1756.52156075958 -1756.04535072108 0.476210038496 -1756.37542163360 -0.330070912517 -1755.02889917738 1.346522456216 -1756.81764129778 -1.788742120403 -1756.77961146954 0.038029828240 -1756.83741735593 -0.057805886382 -1756.86786658446 -0.030449228537 -1756.86869985578 -0.000833271313 -1756.86882764702 -0.000127791248 -1756.86885231178 -0.000024664761 -1756.86885571256 -0.000003400774 -1756.86885645359 -0.000000741028 -1756.86876592104 0.000090532542 -1756.86876650124 -0.000000580199 -1756.86876604106 0.000000460178 -1756.86876664967 -0.000000608610 -1756.86876666031 -0.000000010631 -1756.86876666264 -0.000000002340 -1756.86876666275 -0.000000000107 -1756.86876666283 -0.000000000075 -1756.86876666280 0.000000000026 -1756.86876666 22 1.752155072805e+03 -7.647733784831e+03 2.386288424359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 939524096 MDV= 598572136 LenX= 598572136 LenY= 598519711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.86753819e-01 1.83062308e-01 5.59411910e-03 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.004524894 -0.036264055 -0.000000136 0.004559584 0.035422570 0.000014808 -0.002372097 -0.086374411 0.000081425 0.004354964 0.066030907 -0.000040796 -0.038510190 -0.001725097 -0.000002702 0.020419882 0.021052327 -0.000013332 0.017173292 -0.005278847 0.000021827 0.013143779 0.015153198 -0.000031037 -0.005839403 -0.023059289 0.000015454 -0.002863022 0.018297024 -0.000020295 -0.013114166 0.074354060 -0.000039844 -0.016348433 -0.043658501 0.000101732 -0.003500246 -0.017013574 0.000112572 -0.007450621 0.002659577 0.000002252 0.010497619 0.014886773 -0.000022340 0.008797571 -0.015255632 -0.000048849 -0.018754852 0.009756263 -0.000050344 -0.010608946 -0.022449994 -0.000014799 0.010365649 0.006106795 0.000040450 0.010476793 -0.006861364 0.000006668 -0.001503370 -0.005630348 0.000005282 -0.005444943 0.004391741 0.000004105 0.001907296 -0.004671707 -0.000003853 0.001949699 0.004675512 0.000002351 0.034569300 -0.011755870 -0.000122055 -0.016430032 0.007211940 0.000001457 0.086374411 0.019764932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1756.89678254602 -1756.89683874965 -0.000056203633 -1756.89682553775 0.000013211902 -1756.89684031527 -0.000014777518 -1756.89684071644 -0.000000401175 -1756.89684081415 -0.000000097710 -1756.89684083251 -0.000000018362 -1756.89684083313 -0.000000000621 -1756.89684083323 -0.000000000100 -1756.89684083329 -0.000000000059 -1756.89684083327 0.000000000028 -1756.89684083 11 1.750515259469e+03 -7.576533483884e+03 2.351654025696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 939524096 MDV= 598572136 LenX= 598572136 LenY= 598519711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|26 H 1S|2S 0.74385 1.22398 0.97520 1.00904 1.10122 0.91010 1.80417 1.78124 1.80160 0.22682 0.22899 0.22773 0.94613 0.64963 0.90487 0.93043 0.54977 0.95317 0.74385 1.22398 0.97519 1.00906 1.10146 0.90994 1.80391 1.78147 1.80161 0.22683 0.22897 0.22774 0.94295 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0.18654 1.17448 0.81379 0.74120 0.74396 0.95136 0.77576 0.80580 0.10485 -0.02511 0.24576 1.17447 0.81380 0.74001 0.75010 0.94973 0.77851 0.80632 0.09928 -0.01966 0.24566 1.17436 0.81405 0.75495 0.54814 0.93609 0.92597 0.75996 0.14241 0.05410 0.22863 1.17436 0.81407 0.75021 0.54599 0.91683 0.92999 0.77782 0.08251 0.11780 0.26191 1.17439 0.81402 0.75727 0.52050 0.93532 0.92432 0.75530 0.08930 0.03640 0.21906 1.17440 0.81401 0.75867 0.52151 0.93746 0.92381 0.74899 0.09370 0.03170 0.21742 0.50905 0.22160 0.51183 0.25880 0.50960 0.21600 0.50954 0.21590 0.43435 0.16985 0.48358 0.15497 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 O O O O C C C C C C C C C C C C C C H H H H H H 0.032060 0.033129 -0.314185 -0.141749 -0.376730 -0.361696 0.121997 0.188883 0.412528 0.377680 0.005805 -0.192492 0.089557 0.148049 -0.331843 -0.338218 -0.338658 -0.371479 -0.225893 -0.221664 0.269351 0.229368 0.274401 0.274558 0.395795 0.361446 0.00000 -5.90727501e-01 3.06547818e-01 -1.81904847e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5015 0.7792 -0.0046 1.6916 -90.3801 -145.4960 -128.4101 -12.3162 0.0026 0.0270 31.0486 -24.0672 -6.9814 -12.3162 0.0026 0.0270 -138.9828 6.4460 -0.2995 -56.7379 61.8067 -0.2061 -35.1321 0.5438 -0.1665 0.0049 -3918.6679 -3394.0240 -132.5407 -248.6460 -0.0081 -124.8326 0.8422 0.0741 0.6172 -1266.9605 -884.1627 -574.6068 0.1437 0.0764 1.7553 0 -1756.8968408 6.194E-9 1.89E-4 23.0838843,-17.8933951,-5.1904892,-9.1568039,0.0019472,0.0200778 C01 [X(C14H6Cl2O4)] -0.5907275 0.3065478 -0.001819 @ 0.000041121 -0.000012293 0.000003344 0.000024006 -0.000021143 0.000011118 0.000060808 -0.000186852 0.000005919 0.000018307 0.000423679 0.000277431 -0.000179218 -0.000264798 -0.000078411 0.000262221 0.000069018 0.000006071 0.000163009 0.000224931 0.000071525 0.000108671 -0.000128553 0.000255349 -0.000042318 0.000288081 0.000118495 -0.000120031 -0.000259926 0.000243972 -0.000302876 -0.000038089 -0.000270523 -0.000111081 -0.000208071 -0.000784916 0.000017585 -0.000067344 -0.000033487 -0.000283962 0.000067774 0.000021551 0.000322363 -0.000357029 -0.000011267 0.000412735 0.000318047 0.000004932 -0.000109647 0.000177059 -0.000003748 0.000039612 -0.000277770 -0.000012294 -0.000061061 0.000315645 -0.000005993 -0.000085280 -0.000284819 -0.000006666 -0.000025775 -0.000019422 0.000004818 -0.000072941 0.000066005 0.000003105 0.000041541 -0.000061213 0.000001106 0.000041441 0.000075243 0.000000084 0.000096322 0.000087263 0.000177002 -0.000255552 0.000074576 0.000001484 303.0533999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:26ClClO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;s9;s3s7s9;s4s8s10;s5s7;s6s8;s1s9;s2s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000076071 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H6Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0533999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:26ClClO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;s9;s3s7s9;s4s8s10;s5s7;s6s8;s1s9;s2s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22783.inp" -scrdir="/scratch/" chk=000076071-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 000076071 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000785 0.000191 0.010435 0.001967 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.687957e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1717.4673601112 228 528 228 78 78 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 0 303.0533999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:26ClClO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;s9;s3s7s9;s4s8s10;s5s7;s6s8;s1s9;s2s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.414012 0.000000 2.810949 6.569828 0.000000 6.579245 2.806028 5.509336 0.000000 5.255411 8.007370 2.471484 6.126908 0.000000 8.039683 5.409774 6.096658 2.620767 5.604496 0.000000 4.719872 5.607144 2.379771 3.688686 2.462959 3.736977 0.000000 5.634785 4.743589 3.693741 2.402486 3.763666 2.443746 1.435656 0.000000 2.876388 4.187170 2.421744 3.724872 4.348503 5.258358 2.559784 2.966336 0.000000 4.195696 2.877308 3.715970 2.419865 5.203848 4.425509 2.928343 2.581197 1.448723 0.000000 3.256736 5.405471 1.298178 4.211610 2.862707 4.972226 1.464038 2.529876 1.485808 2.528164 0.000000 5.455900 3.256510 4.242526 1.266818 4.994516 2.910251 2.531681 1.487110 2.579582 1.518473 2.944828 0.000000 5.506079 7.019222 2.763794 4.898776 1.367880 4.237909 1.438557 2.498616 3.854028 4.365939 2.484789 3.856115 0.000000 7.007396 5.617174 4.834455 2.894319 4.213897 1.391639 2.454779 1.423320 4.389034 3.901927 3.811343 2.541363 2.846741 0.000000 1.813746 4.615268 2.905791 4.895257 5.247306 6.655111 3.872426 4.391019 1.424719 2.476292 2.545734 3.874573 5.030483 5.813748 0.000000 4.616130 1.814559 4.881505 2.898884 6.588507 5.356536 4.350529 3.892275 2.461351 1.422343 3.818002 2.562793 5.787704 5.099620 2.808485 0.000000 6.909736 7.616303 4.184998 5.139833 2.388599 3.719458 2.470534 2.872752 5.029426 5.245373 3.790541 4.359796 1.421368 2.463466 6.308521 6.645130 0.000000 7.536551 7.013483 5.011871 4.320828 3.663928 2.435398 2.821587 2.471576 5.228185 5.051231 4.284631 3.845755 2.434856 1.428939 6.619350 6.352082 1.393729 0.000000 2.707827 4.038009 4.313359 5.133658 6.622325 7.285488 5.030079 5.257640 2.470385 2.861752 3.839117 4.380197 6.297733 6.658942 1.408434 2.437241 7.499773 7.640542 0.000000 4.038653 2.703020 5.124594 4.309175 7.193641 6.728036 5.219099 5.055364 2.845306 2.474265 4.331055 3.866701 6.612202 6.358015 2.430212 1.410852 7.641396 7.524384 1.401447 0.000000 7.610398 8.708893 4.812408 6.216973 2.591343 4.611561 3.452474 3.965461 5.982260 6.302189 4.649715 5.452412 2.166236 3.463200 7.194709 7.711023 1.092872 2.178145 8.443158 8.665632 0.000000 8.633736 7.765281 6.083954 4.987512 4.542659 2.657713 3.919446 3.458817 6.300875 6.030234 5.382495 4.723024 3.428696 2.184451 7.701372 7.274609 2.156149 1.097887 8.689494 8.501985 2.509102 0.000000 2.775438 4.870648 4.971878 6.206141 7.384448 8.377857 5.998686 6.321615 3.455484 3.954608 4.713955 5.473060 7.197895 7.730970 2.169876 3.430850 8.455778 8.673030 1.092865 2.170472 9.360203 9.733907 0.000000 4.874828 2.761606 6.198811 4.959841 8.286613 7.498940 6.282040 6.020454 3.938396 3.456313 5.424102 4.731766 7.687020 7.264978 3.424279 2.169600 8.680943 8.490788 2.169047 1.093126 9.718433 9.434465 2.506849 0.000000 4.240427 7.638142 1.519559 6.086905 1.047150 6.014719 2.443002 3.872421 3.697622 4.768273 2.261819 4.867465 1.939031 4.638949 4.401994 6.079809 3.241682 4.373677 5.803134 6.513596 3.604754 5.347383 6.490410 7.602194 0.000000 8.904647 6.343182 6.803859 3.582100 5.991373 0.992553 4.424166 3.270233 6.174684 5.404516 5.758354 3.893873 4.657210 1.969404 7.585215 6.348473 3.847140 2.457054 8.260491 7.720468 4.564756 2.243195 9.351830 8.487753 6.537715 0.000000 C14H6Cl2O4 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 0 303.0533999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:26ClClO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;s9;s3s7s9;s4s8s10;s5s7;s6s8;s1s9;s2s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3520840 0.2700018 0.1528139 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= 9870 NPrTT= 50522 LenC2= 8530 LenP2D= 27677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.22D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 216 216 217 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1756.56888479765 -1755.80717538652 0.761709411128 -1756.39834146239 -0.591166075869 -1755.08695507130 1.311386391090 -1756.86134804124 -1.774392969935 -1756.86512400063 -0.003775959391 -1756.89543001357 -0.030306012944 -1756.89650408354 -0.001074069970 -1756.89673158734 -0.000227503795 -1756.89680112317 -0.000069535833 -1756.89686337304 -0.000062249874 -1756.89688709712 -0.000023724080 -1756.89689593070 -0.000008833577 -1756.89684870353 0.000047227172 -1756.89684873492 -0.000000031388 -1756.89684865488 0.000000080036 -1756.89684922583 -0.000000570946 -1756.89684935470 -0.000000128877 -1756.89684936183 -0.000000007125 -1756.89684936204 -0.000000000212 -1756.89684936229 -0.000000000249 -1756.89684936230 -0.000000000015 -1756.89684936230 0.000000000004 -1756.89684936 23 1.750515237261e+03 -7.576533454542e+03 2.351654007808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956709. IVT= 177658 IEndB= 177658 NGot= 939524096 MDV= 598571768 LenX= 598571768 LenY= 598519343 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= 26106 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787117. 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= 26106 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= 1.44D-14 1.23D-09 XBig12= 1.79D+03 3.56D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.44D-14 1.23D-09 XBig12= 3.76D+02 3.86D+00. 78 vectors produced by pass 2 Test12= 1.44D-14 1.23D-09 XBig12= 2.26D+00 2.80D-01. 78 vectors produced by pass 3 Test12= 1.44D-14 1.23D-09 XBig12= 5.32D-03 1.03D-02. 77 vectors produced by pass 4 Test12= 1.44D-14 1.23D-09 XBig12= 2.03D-06 1.12D-04. 26 vectors produced by pass 5 Test12= 1.44D-14 1.23D-09 XBig12= 2.04D-10 1.18D-06. 2 vectors produced by pass 6 Test12= 1.44D-14 1.23D-09 XBig12= 5.18D-14 1.97D-08. 1 vectors produced by pass 7 Test12= 1.44D-14 1.23D-09 XBig12= 3.10D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 418 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.702 1.064 250.158 0.014 -0.001 66.974 701.279 -12.201 652.417 0.108 0.065 100.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2036.700S Fri Jun 9 11:06:35 2017 -100.71870 -100.71452 -18.81972 -18.79400 -18.78501 -18.76063 -10.02073 -10.00804 -10.00527 -10.00020 -10.00010 -9.99707 -9.97017 -9.96749 -9.95242 -9.95177 -9.95170 -9.95133 -9.95090 -9.94255 -9.19761 -9.19342 -7.02389 -7.01973 -7.01010 -7.00823 -7.00590 -7.00401 -1.00374 -0.99842 -0.96346 -0.95978 -0.84746 -0.81504 -0.80954 -0.77325 -0.75094 -0.72326 -0.70644 -0.68651 -0.64025 -0.62338 -0.61561 -0.57515 -0.54522 -0.53224 -0.52220 -0.50010 -0.47289 -0.46601 -0.45798 -0.44791 -0.43062 -0.42491 -0.41438 -0.41036 -0.40235 -0.39291 -0.38224 -0.38163 -0.37379 -0.36074 -0.35472 -0.35344 -0.35254 -0.32895 -0.32695 -0.32616 -0.28832 -0.28576 -0.28432 -0.27660 -0.26969 -0.26562 -0.23789 -0.23071 -0.20958 -0.20257 -0.15054 -0.10499 -0.08152 -0.05692 -0.03479 -0.02938 -0.01648 -0.00374 0.01108 0.06433 0.06631 0.09037 0.10062 0.12565 0.12636 0.13193 0.13422 0.14965 0.16262 0.16896 0.18216 0.18693 0.18993 0.19571 0.21506 0.22064 0.22658 0.23310 0.24809 0.24836 0.26150 0.27310 0.27502 0.28125 0.28283 0.30037 0.30680 0.31505 0.32069 0.33154 0.33261 0.33324 0.34022 0.34818 0.34968 0.35375 0.35968 0.36487 0.37000 0.37325 0.38216 0.38530 0.39186 0.40641 0.41207 0.41246 0.43484 0.45070 0.46402 0.46564 0.47439 0.47794 0.48666 0.49641 0.50659 0.53196 0.53399 0.55550 0.57301 0.57317 0.58347 0.60506 0.61443 0.62103 0.63124 0.64841 0.67362 0.68388 0.68872 0.69291 0.69734 0.70452 0.74180 0.74304 0.75153 0.76432 0.78654 0.80320 0.82014 0.82321 0.82859 0.85971 0.87817 0.88662 0.90279 0.92762 0.93670 0.95498 0.97709 0.98026 1.00029 1.02098 1.03273 1.06187 1.07034 1.09782 1.12524 1.12749 1.14848 1.16261 1.16917 1.18728 1.20557 1.23709 1.24951 1.28653 1.37646 1.39949 1.63241 1.69824 1.74028 1.77865 5.86292 5.86986 5.89697 5.90656 5.93143 5.94242 8.83846 8.89844 22.18313 22.40908 22.49651 22.52803 22.54620 22.55793 22.59195 22.60925 22.66808 22.67663 22.69183 22.70366 22.75442 22.76522 41.48998 41.52403 41.53699 41.56377 217.74665 217.81309 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 O O O O C C C C C C C C C C C C C C H H H H H H 0.032031 0.033155 -0.314180 -0.141761 -0.376723 -0.361695 0.122045 0.188836 0.412474 0.377754 0.005790 -0.192439 0.089540 0.148029 -0.331811 -0.338251 -0.338681 -0.371481 -0.225879 -0.221680 0.269355 0.229369 0.274399 0.274560 0.395796 0.361447 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 O O O O C C C C C C C C C C C C C C 0.032031 0.033155 -0.314180 -0.141761 0.019073 -0.000248 0.122045 0.188836 0.412474 0.377754 0.005790 -0.192439 0.089540 0.148029 -0.331811 -0.338251 -0.069326 -0.142112 0.048520 0.052880 0.00000 5.95441966e-01 2.97387402e-01 1.73182116e-03 3.09701930e+02 1.06380065e+00 2.50157833e+02 1.36013377e-02 -9.03811772e-04 6.69743717e+01 -38.5176 -5.7892 -2.1383 -1.9731 -0.0027 -0.0026 -0.0021 19.1097 75.2721 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 -38.4937 19.0195 75.2715 78.2553 146.4528 156.0505 169.4101 205.8535 244.6330 248.5132 292.2456 312.3101 326.1310 351.5760 363.6841 400.4444 410.8310 411.0935 421.2047 434.0847 446.3124 464.6092 495.0151 505.9632 520.9491 527.7566 586.8067 620.4297 658.9627 698.9157 728.1637 738.9437 750.6983 757.9909 816.7939 827.7139 831.1456 872.5149 885.7684 941.4353 943.7592 962.3327 984.0170 1054.2873 1097.7048 1131.3917 1159.1190 1172.4295 1184.0404 1241.8619 1258.3917 1266.4149 1289.0635 1338.9244 1342.1446 1367.4404 1417.8823 1422.9929 1425.0502 1460.5647 1528.5491 1543.7140 1561.9135 1571.6774 1586.1155 1629.4256 2615.1583 3120.2878 3166.9824 3183.5006 3185.7892 3529.3228 12.2264 11.3337 9.5184 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