Gaussian 09 GINC-KIMIK2063 CBGUSER 000259237 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 257.0511999999999 0 1 AuxInfo=1/0/N:17,13,12,11,10,16,9,8,7,6,15,14,5,2,1,4,3/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/rA:26ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s2s12;s13s16;s5;s10;s11;s12;s13;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11712.inp" -scrdir="/scratch/" chk=000259237.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259237 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R27 R28 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 15 16 5 24 14 25 26 6 7 18 8 10 9 12 9 11 13 14 19 15 20 16 21 17 22 15 17 23 1.7227 1.7258 1.4209 0.9838 1.4002 1.0101 1.0084 1.5297 1.5247 1.1145 1.4296 1.3743 1.4296 1.3804 1.4681 1.3856 1.3876 1.4273 1.0883 1.402 1.0903 1.4082 1.0901 1.4073 1.0879 1.4124 1.3923 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 14 14 25 3 3 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 8 8 15 7 7 16 9 9 17 4 4 10 1 1 11 2 2 12 13 13 16 3 4 4 4 5 5 5 5 5 5 6 6 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 24 25 26 26 6 7 18 7 18 18 8 10 10 9 12 12 9 11 11 8 13 13 14 19 19 15 20 20 16 21 21 17 22 22 10 15 15 11 14 14 12 17 17 16 23 23 110.7123 118.5907 117.5457 113.6383 112.7382 113.1926 103.2107 102.5065 112.6654 112.9013 109.9446 128.1954 121.8588 110.1999 128.5753 121.2228 108.7326 120.2115 131.0523 108.5574 120.6225 130.8176 118.5527 120.9701 120.4754 118.1551 121.5332 120.3116 117.017 121.8387 121.1439 118.6607 121.1894 120.1499 119.297 121.7009 118.8812 118.0372 119.6269 122.3359 118.2295 118.9375 122.833 119.6417 119.9179 120.4404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 24 24 24 25 25 26 26 3 3 7 7 18 18 3 3 6 6 18 18 5 5 10 10 5 5 8 8 5 5 12 12 5 5 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 19 19 8 8 20 20 7 7 21 21 9 9 22 22 4 4 10 10 2 2 12 12 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 5 5 5 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 6 7 18 10 15 10 15 8 10 8 10 8 10 9 12 9 12 9 12 9 11 9 11 14 19 14 19 8 13 8 13 16 21 16 21 7 13 7 13 15 20 15 20 17 22 17 22 4 15 4 15 1 14 1 14 2 17 2 17 16 23 16 23 1 11 1 11 13 23 13 23 -60.8308 54.9546 177.3286 164.5975 -19.4452 21.5349 -162.5078 124.3616 -56.0245 2.3324 -178.0536 -119.3084 60.3055 -124.0542 56.4578 -2.3348 178.1772 119.1447 -60.3433 -1.5412 179.0746 178.816 -0.5682 -178.9134 0.602 0.6593 -179.8252 1.5413 -178.9817 -178.9269 0.5502 179.1623 -1.0558 -0.2758 179.5061 0.0046 -179.4008 179.2989 -0.1065 0.4429 -179.7196 -178.7838 1.0537 -0.3794 179.6427 178.9655 -1.0124 175.425 -0.6471 -4.0929 179.835 179.5338 -0.4609 -0.3057 179.6996 179.9117 -0.1506 0.1282 -179.9341 -0.0366 -179.9943 179.9415 -0.0162 4.5957 -175.4097 -179.4306 0.564 -179.7507 0.2068 0.312 -179.7305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 156 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= 8256 NPrTT= 41423 LenC2= 7180 LenP2D= 23655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00707 0.00786 0.01263 0.01422 0.01466 0.01567 0.01671 0.01701 0.01805 0.01811 0.01945 0.01999 0.02051 0.02091 0.02097 0.02108 0.02141 0.02179 0.02182 0.02193 0.02211 0.05538 0.07013 0.07031 0.13973 0.14979 0.15998 0.16000 0.16000 0.16001 0.16006 0.16168 0.16774 0.19452 0.22461 0.23142 0.23263 0.23904 0.24506 0.24802 0.24984 0.25008 0.25034 0.25290 0.27977 0.29196 0.29739 0.32297 0.33132 0.34746 0.34788 0.34880 0.34966 0.35036 0.35270 0.36282 0.38905 0.40189 0.41617 0.42210 0.42817 0.43815 0.45027 0.45481 0.45934 0.46072 0.46525 0.47081 0.47606 0.48823 0.50798 0.53823 RFO step: Lambda=-1.14620926D-06. 1 2 3 0.00109480 0.00000126 0.00000000 0.00007674 0.00007673 0.00007673 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 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.47103 3.45407 2.78712 1.87466 2.62059 1.92258 1.91859 2.89419 2.89495 2.08937 2.69616 2.63884 2.69908 2.65058 2.78859 2.66603 2.66684 2.70579 2.07102 2.65356 2.06719 2.67078 2.06689 2.67626 2.06958 2.69902 2.66518 2.06684 1.89066 2.09581 2.10572 2.08165 2.00275 2.00474 1.78965 1.78575 1.94484 1.94183 1.92188 2.23515 2.12613 1.92482 2.23673 2.12158 1.89888 2.08852 2.29561 1.89181 2.09501 2.29625 2.08952 2.10648 2.08715 2.05953 2.13110 2.09255 2.04556 2.12052 2.11709 2.07922 2.11894 2.08502 2.11951 2.11925 2.04442 2.07173 2.05326 2.15818 2.07329 2.06963 2.14027 2.08468 2.10580 2.09270 -1.04386 1.01906 3.12788 -3.13252 0.00584 0.00448 -3.14035 2.23428 -0.91438 0.05145 -3.09721 -2.02500 1.10953 -2.23271 0.91981 -0.05120 3.10132 2.02737 -1.10330 -0.03440 3.12500 3.11374 -0.01005 -3.13179 0.01831 0.00200 -3.13109 0.03351 -3.12214 -3.11817 0.00937 3.12735 -0.02094 -0.00221 3.13269 0.00057 -3.12475 3.12150 -0.00383 0.00836 -3.13598 -3.11071 0.02813 -0.00820 3.13643 3.11557 -0.02299 -3.13761 0.00708 -0.00443 3.14026 3.13883 0.00101 -0.00008 -3.13789 3.13761 -0.00607 0.00269 -3.14098 0.00022 -3.13837 3.13884 0.00025 -0.00194 3.13592 3.13656 -0.00877 -3.13654 0.00208 0.00714 -3.13743 -0.00031 -0.00020 -0.00005 -0.00004 0.00010 0.00001 0.00004 0.00008 0.00011 -0.00011 0.00000 0.00008 -0.00003 -0.00001 0.00009 -0.00004 0.00006 -0.00004 0.00002 0.00013 0.00004 0.00012 0.00004 0.00001 0.00001 0.00009 0.00011 0.00004 -0.00013 0.00001 -0.00001 0.00000 0.00005 0.00005 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00005 -0.00005 0.00011 -0.00002 -0.00008 0.00011 -0.00001 -0.00010 0.00003 0.00001 -0.00004 -0.00010 0.00000 0.00010 0.00007 0.00011 -0.00018 0.00005 0.00013 -0.00017 0.00006 -0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00005 -0.00003 -0.00005 -0.00002 0.00002 0.00004 -0.00005 -0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00005 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00158 -0.00142 -0.00091 -0.00027 0.00063 0.00021 0.00027 0.00023 0.00016 -0.00007 0.00018 -0.00017 0.00018 -0.00019 -0.00005 -0.00021 -0.00015 0.00010 0.00000 0.00041 0.00004 0.00039 0.00002 0.00010 0.00001 -0.00007 -0.00004 0.00003 -0.00003 -0.00005 -0.00047 -0.00107 -0.00011 -0.00002 -0.00020 -0.00011 0.00016 0.00032 0.00007 -0.00002 -0.00005 0.00012 0.00012 -0.00024 0.00003 -0.00002 0.00000 -0.00001 0.00015 -0.00013 -0.00006 0.00000 0.00005 0.00029 -0.00019 -0.00010 0.00033 -0.00009 -0.00024 -0.00005 -0.00004 0.00009 -0.00047 0.00011 0.00036 0.00005 0.00047 -0.00053 0.00009 0.00027 -0.00036 0.00018 -0.00018 0.00001 0.00000 -0.00025 -0.00001 -0.00199 -0.00179 -0.00061 -0.00040 -0.00170 -0.00134 -0.00153 -0.00117 -0.00192 -0.00155 0.00172 0.00140 0.00148 0.00117 0.00176 0.00144 0.00106 0.00066 0.00072 0.00032 -0.00058 -0.00014 -0.00018 0.00027 -0.00093 -0.00065 -0.00064 -0.00036 0.00060 0.00043 0.00026 0.00008 -0.00008 -0.00041 0.00038 0.00005 -0.00019 -0.00005 -0.00070 -0.00056 0.00024 0.00008 0.00060 0.00044 0.00010 -0.00009 -0.00033 -0.00053 -0.00011 -0.00008 -0.00025 -0.00021 0.00001 -0.00005 0.00018 0.00012 -0.00005 -0.00017 0.00011 -0.00001 0.00007 0.00003 0.00025 0.00022 -0.00011 0.00001 -0.00005 0.00007 -0.00035 -0.00010 0.00039 0.00014 -0.00025 -0.00017 -0.00016 0.00012 0.00020 -0.00023 -0.00014 0.00020 -0.00020 0.00001 0.00026 -0.00002 0.00013 -0.00018 0.00002 0.00000 0.00007 -0.00003 0.00011 -0.00007 0.00000 0.00013 0.00021 0.00008 -0.00032 -0.00019 -0.00013 0.00031 0.00052 0.00042 0.00001 0.00006 -0.00052 -0.00056 0.00000 0.00010 -0.00009 -0.00010 -0.00006 0.00016 -0.00004 -0.00002 0.00006 0.00012 -0.00029 0.00017 -0.00002 0.00032 -0.00030 0.00030 0.00008 -0.00038 0.00026 0.00015 -0.00042 0.00013 0.00011 -0.00024 -0.00011 -0.00015 0.00026 0.00026 0.00017 -0.00043 0.00010 0.00037 -0.00047 0.00021 -0.00013 -0.00007 0.00048 0.00128 0.00083 -0.00125 -0.00041 -0.00351 -0.00267 0.00037 0.00118 -0.00050 0.00031 0.00036 0.00117 -0.00030 -0.00095 0.00064 -0.00001 -0.00019 -0.00084 0.00020 0.00043 -0.00055 -0.00032 -0.00037 -0.00020 0.00052 0.00069 -0.00056 -0.00062 0.00004 -0.00002 0.00082 0.00026 0.00011 -0.00046 0.00022 0.00030 -0.00005 0.00003 -0.00015 -0.00010 0.00014 0.00019 -0.00011 0.00008 -0.00020 -0.00001 0.00055 -0.00025 0.00039 -0.00041 0.00025 0.00042 0.00020 0.00038 -0.00051 -0.00006 0.00005 0.00050 0.00016 0.00032 -0.00002 0.00013 -0.00085 -0.00103 -0.00005 -0.00023 0.00038 0.00022 -0.00008 -0.00023 -0.00193 -0.00152 -0.00053 -0.00013 0.00038 0.00004 0.00011 0.00036 0.00036 -0.00030 0.00005 0.00003 -0.00002 -0.00017 0.00022 -0.00023 -0.00002 -0.00009 0.00002 0.00041 0.00011 0.00036 0.00013 0.00003 0.00001 0.00006 0.00017 0.00011 -0.00036 0.00029 -0.00007 -0.00023 0.00040 0.00040 -0.00019 -0.00005 -0.00036 -0.00024 0.00007 0.00008 -0.00014 0.00002 0.00007 -0.00008 -0.00002 -0.00004 0.00006 0.00011 -0.00014 0.00004 -0.00007 0.00032 -0.00025 0.00059 -0.00010 -0.00048 0.00059 0.00006 -0.00066 0.00008 0.00007 -0.00015 -0.00058 -0.00004 0.00062 0.00031 0.00064 -0.00095 0.00020 0.00064 -0.00084 0.00038 -0.00032 -0.00007 0.00048 0.00103 0.00082 -0.00324 -0.00220 -0.00411 -0.00308 -0.00133 -0.00016 -0.00203 -0.00086 -0.00156 -0.00039 0.00142 0.00046 0.00213 0.00116 0.00157 0.00060 0.00126 0.00109 0.00017 0.00000 -0.00095 -0.00034 0.00035 0.00096 -0.00149 -0.00127 -0.00060 -0.00038 0.00143 0.00069 0.00036 -0.00038 0.00014 -0.00011 0.00034 0.00009 -0.00034 -0.00016 -0.00055 -0.00037 0.00013 0.00016 0.00040 0.00043 0.00065 -0.00034 0.00006 -0.00093 0.00013 0.00035 -0.00005 0.00016 -0.00050 -0.00010 0.00023 0.00063 0.00012 0.00015 0.00009 0.00012 -0.00079 -0.00100 0.00020 -0.00001 0.00026 0.00023 -0.00013 -0.00017 3.46910 3.45254 2.78659 1.87453 2.62097 1.92262 1.91870 2.89454 2.89531 2.08907 2.69620 2.63887 2.69906 2.65041 2.78880 2.66580 2.66682 2.70571 2.07104 2.65397 2.06731 2.67113 2.06702 2.67629 2.06960 2.69907 2.66535 2.06694 1.89030 2.09610 2.10565 2.08142 2.00315 2.00515 1.78945 1.78569 1.94448 1.94159 1.92195 2.23523 2.12599 1.92484 2.23680 2.12151 1.89886 2.08849 2.29567 1.89192 2.09486 2.29629 2.08944 2.10680 2.08690 2.06012 2.13100 2.09207 2.04615 2.12058 2.11643 2.07931 2.11901 2.08487 2.11893 2.11921 2.04504 2.07204 2.05391 2.15723 2.07349 2.07027 2.13943 2.08506 2.10548 2.09264 -1.04338 1.02008 3.12871 -3.13576 0.00364 0.00037 3.13976 2.23295 -0.91454 0.04942 -3.09807 -2.02656 1.10914 -2.23129 0.92026 -0.04907 3.10248 2.02894 -1.10269 -0.03314 3.12609 3.11391 -0.01005 -3.13274 0.01797 0.00235 -3.13013 0.03202 -3.12341 -3.11876 0.00899 3.12878 -0.02025 -0.00185 3.13231 0.00071 -3.12486 3.12183 -0.00374 0.00802 -3.13613 -3.11126 0.02777 -0.00807 3.13659 3.11597 -0.02256 -3.13696 0.00674 -0.00437 3.13933 3.13896 0.00136 -0.00013 -3.13773 3.13711 -0.00618 0.00293 -3.14036 0.00034 -3.13822 3.13893 0.00037 -0.00272 3.13492 3.13676 -0.00878 -3.13627 0.00231 0.00701 -3.13760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000058 0.006744 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.667235e-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 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 15 16 5 24 14 25 26 6 7 18 8 10 9 12 9 11 13 14 19 15 20 16 21 17 22 15 17 23 1.8368 1.8278 1.4749 0.992 1.3868 1.0174 1.0153 1.5315 1.5319 1.1056 1.4267 1.3964 1.4283 1.4026 1.4757 1.4108 1.4112 1.4318 1.0959 1.4042 1.0939 1.4133 1.0938 1.4162 1.0952 1.4283 1.4104 1.0937 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 14 14 25 3 3 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 8 8 15 7 7 16 9 9 17 4 4 10 1 1 11 2 2 12 13 13 16 3 4 4 4 5 5 5 5 5 5 6 6 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 24 25 26 26 6 7 18 7 18 18 8 10 10 9 12 12 9 11 11 8 13 13 14 19 19 15 20 20 16 21 21 17 22 22 10 15 15 11 14 14 12 17 17 16 23 23 108.327 120.0809 120.649 119.2695 114.7491 114.8634 102.5391 102.3158 111.4309 111.2584 110.1157 128.0645 121.8185 110.2839 128.1553 121.5578 108.7979 119.6637 131.5285 108.393 120.0351 131.5657 119.7205 120.6927 119.585 118.0024 122.1031 119.8944 117.2018 121.4966 121.3004 119.1307 121.4062 119.4628 121.4392 121.4241 117.1364 118.7017 117.6433 123.6548 118.7907 118.581 122.6282 119.4433 120.6534 119.9031 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 24 24 24 25 25 26 26 3 3 7 7 18 18 3 3 6 6 18 18 5 5 10 10 5 5 8 8 5 5 12 12 5 5 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 19 19 8 8 20 20 7 7 21 21 9 9 22 22 4 4 10 10 2 2 12 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 5 5 5 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 6 7 18 10 15 10 15 8 10 8 10 8 10 9 12 9 12 9 12 9 11 9 11 14 19 14 19 8 13 8 13 16 21 16 21 7 13 7 13 15 20 15 20 17 22 17 22 4 15 4 15 1 14 1 14 2 17 2 17 16 23 16 23 1 11 1 11 13 23 13 -59.8085 58.3876 179.2145 -179.4801 0.3346 0.2566 180.0714 128.0146 -52.3902 2.9478 -177.457 -116.0239 63.5713 -127.925 52.7011 -2.9336 177.6925 116.1595 -63.2144 -1.9711 179.0491 178.404 -0.5758 -179.4382 1.0492 0.1144 -179.3981 1.9199 -178.8856 -178.6579 0.5367 179.184 -1.1995 -0.1269 179.4897 0.0328 -179.0352 178.8486 -0.2195 0.4793 -179.6783 -178.2306 1.6119 -0.4697 179.7043 178.5088 -1.3173 -179.7719 0.4057 -0.2539 179.9237 179.8416 0.058 -0.0044 -179.788 179.7717 -0.3478 0.1544 -179.9652 0.0129 -179.8153 179.8423 0.0142 -0.1109 179.6749 179.7115 -0.5027 -179.7102 0.1192 0.4091 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.0511999999999 AuxInfo=1/0/N:17,13,12,11,10,16,9,8,7,6,15,14,5,2,1,4,3/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/rA:26ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s2s12;s13s16;s5;s10;s11;s12;s13;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.723269 0.000000 6.769922 5.714931 0.000000 3.017293 9.973056 5.483539 0.000000 6.000442 5.312286 1.420887 5.048367 0.000000 4.489272 6.334523 2.457423 3.681886 1.529651 0.000000 6.314485 3.961820 2.459688 6.052953 1.524713 2.382162 0.000000 3.966254 5.931685 3.478236 4.209644 2.423934 1.429597 2.352641 0.000000 5.280496 4.487154 3.480551 5.652534 2.423616 2.355201 1.429627 1.468060 0.000000 4.033600 7.693945 3.143097 2.439964 2.613143 1.374346 3.733398 2.450854 3.665928 0.000000 2.683992 7.048757 4.699705 3.746235 3.736286 2.440765 3.713101 1.385647 2.597526 2.852447 0.000000 7.627383 2.694552 3.160092 7.421443 2.618242 3.741263 1.380438 3.666124 2.448561 5.067021 4.977519 0.000000 5.863237 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97433 1.00978 1.08512 0.92723 1.79311 1.79370 1.80234 0.22757 0.22761 0.22760 0.80645 0.81314 0.91581 0.72918 0.75123 0.96110 0.74381 1.22405 0.97431 1.00992 1.08645 0.92423 1.78341 1.80336 1.80232 0.22827 0.22692 0.22764 0.68419 0.93519 0.91500 0.53178 0.94892 0.96611 1.13229 0.85951 0.94469 0.89080 1.35376 1.12534 0.98333 0.55724 0.38625 0.18663 1.15911 0.83126 0.82200 0.77137 0.95262 0.98683 1.19974 0.18358 0.18803 0.55176 1.17435 0.81393 0.73541 0.63815 0.88954 0.83137 0.86545 0.09929 0.11256 0.17384 1.17434 0.81369 0.75364 0.40207 0.92542 0.90709 0.77506 -0.08443 -0.12508 0.20508 1.17434 0.81369 0.75428 0.40241 0.92899 0.90169 0.77695 -0.10598 -0.08543 0.20784 1.17427 0.81374 0.74964 0.43110 0.91390 0.91667 0.81000 -0.07003 -0.18780 0.21561 1.17432 0.81371 0.75488 0.43234 0.91527 0.92739 0.78178 -0.05542 -0.14121 0.21069 1.17425 0.81401 0.74115 0.57996 0.92220 0.93057 0.80848 0.17266 0.21047 0.24666 1.17430 0.81396 0.74636 0.53499 0.90784 0.95156 0.78640 0.06739 0.19357 0.22529 1.17431 0.81395 0.74688 0.56145 0.93323 0.93365 0.77928 0.06682 0.16636 0.21572 1.17432 0.81401 0.74926 0.54088 0.92051 0.94405 0.77610 0.07157 0.15801 0.23816 1.17438 0.81400 0.76538 0.28495 0.84954 0.92105 0.80335 -0.04594 -0.30304 0.15768 1.17427 0.81394 0.73711 0.67909 0.86955 0.85888 0.89363 0.11784 -0.00588 0.26952 1.17437 0.81397 0.75377 0.60139 0.79059 0.96134 0.84676 -0.05561 0.01727 0.25073 1.17435 0.81406 0.75202 0.51072 0.92985 0.92017 0.77835 0.05295 0.06348 0.22467 0.50874 0.24052 0.51600 0.22155 0.51450 0.22295 0.51250 0.20445 0.51868 0.23252 0.51385 0.23152 0.48867 0.16738 0.49745 0.19965 0.50278 0.19565 3.0815 -0.1948 -1.0728 3.2688 -107.3129 -108.0312 -112.8155 -10.7296 -2.8837 -0.9365 2.0736 1.3554 -3.4290 -10.7296 -2.8837 -0.9365 147.7560 2.9533 -13.6369 5.8638 -51.0548 -19.7724 -4.3492 -21.6715 -3.0535 3.9509 -6336.0924 -1440.5933 -165.5520 -353.1499 -92.3348 -244.5324 25.0338 -11.5193 61.3786 -1235.5126 -1198.0645 -245.7731 12.1846 4.5049 -39.3110 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 0 257.0511999999999 AuxInfo=1/0/N:17,13,12,11,10,16,9,8,7,6,15,14,5,2,1,4,3/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/rA:26ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s2s12;s13s16;s5;s10;s11;s12;s13;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.008249 0.000000 6.970824 5.854845 0.000000 3.036082 10.147778 5.538996 0.000000 6.129347 5.437411 1.474882 5.088082 0.000000 4.612920 6.468932 2.532230 3.721337 1.531538 0.000000 6.455853 4.090456 2.534189 6.095818 1.531943 2.386076 0.000000 4.105585 6.074909 3.573090 4.245250 2.425738 1.426744 2.355348 0.000000 5.428155 4.624189 3.577308 5.696412 2.429806 2.360084 1.428294 1.475657 0.000000 4.125953 7.848352 3.203931 2.458584 2.633014 1.396415 3.759110 2.467063 3.692535 0.000000 2.796949 7.221324 4.812247 3.756939 3.758719 2.453226 3.742185 1.410803 2.632194 2.861489 0.000000 7.794469 2.797610 3.214096 7.484371 2.639920 3.765608 1.402627 3.693489 2.470697 5.111612 5.032513 0.000000 6.035651 4.116105 4.820314 6.844219 3.764844 3.746693 2.459552 2.632968 1.411232 5.031192 3.347333 2.868881 0.000000 2.801438 8.795237 4.555444 1.386756 3.912127 2.445952 4.775883 2.858673 4.311294 1.431843 2.496922 6.174924 5.464717 0.000000 1.836790 8.468081 5.167984 2.455261 4.293996 2.776214 4.712010 2.412964 3.845577 2.440414 1.404203 6.086097 4.723717 1.428257 0.000000 8.193950 1.827813 4.537134 8.362494 3.876860 4.727216 2.403578 4.249548 2.796487 6.120514 5.401838 1.413313 2.440985 6.998122 6.640669 0.000000 7.450143 2.792220 5.211023 8.112140 4.333098 4.745200 2.815574 3.868431 2.437847 6.112225 4.739912 2.477100 1.416214 6.725751 6.094872 1.410351 0.000000 6.654508 5.714686 2.026279 5.394246 1.105648 2.192143 2.190334 3.154434 3.157353 3.013473 4.414969 3.015016 4.418960 4.331910 4.844710 4.298836 4.880066 0.000000 4.992028 8.334051 3.100977 2.706051 2.912086 2.171028 4.297793 3.460679 4.528341 1.095936 3.957402 5.541538 5.917016 2.191056 3.440039 6.700558 6.880332 3.066569 0.000000 2.908055 7.301869 5.709263 4.622662 4.622613 3.460333 4.301108 2.197125 2.975974 3.955072 1.093911 5.445343 3.215541 3.475696 2.167855 5.539095 4.625039 5.288932 5.050997 0.000000 8.628732 2.938613 3.128725 7.997939 2.933206 4.316204 2.183267 4.536542 3.468133 5.555135 5.924535 1.093752 3.962602 6.761027 6.860748 2.190874 3.467394 3.082803 5.787885 6.433785 0.000000 5.626465 4.967203 5.709459 6.921209 4.620578 4.293720 3.462243 2.965929 2.191293 5.431283 3.202783 3.963973 1.095177 5.587884 4.602235 3.431141 2.175046 5.286002 6.416470 2.718803 5.057656 0.000000 8.094184 2.905293 6.281439 9.026971 5.426318 5.781661 3.909024 4.799082 3.435791 7.127676 5.499402 3.458078 2.186626 7.645329 6.891110 2.173324 1.093723 5.955314 7.933964 5.199138 4.357692 2.512545 0.000000 6.814042 5.881556 0.992029 5.582046 2.019784 2.720125 2.712195 3.540663 3.539807 3.392347 4.687030 3.386286 4.687340 4.584973 5.078376 4.548814 5.106974 2.862228 3.432671 5.519868 3.439578 5.514804 6.133577 0.000000 2.558070 10.852770 6.482116 1.017387 5.972587 4.534333 6.862027 4.826031 6.300982 3.377365 4.063541 8.262436 7.331023 2.091049 2.662940 9.042667 8.662115 6.310083 3.719045 4.751725 8.846822 7.264578 9.512985 6.465706 0.000000 4.044614 10.520336 5.499554 1.015273 5.241230 4.058515 6.432504 4.852026 6.241877 2.673931 4.585695 7.780677 7.483785 2.095075 3.375563 8.782485 8.678405 5.436736 2.490700 5.522791 8.168955 7.671889 9.645004 5.618802 1.753821 0.000000 0.9313857 0.1736956 0.1476672 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= 191 191 191 192 192 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 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= 8256 NPrTT= 41423 LenC2= 7139 LenP2D= 23472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.61D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1549.59257591005 -1549.65190709053 -0.059331180481 -1549.84186182776 -0.189954737231 -1549.84838247885 -0.006520651094 -1549.88351657376 -0.035134094911 -1549.88518555791 -0.001668984147 -1549.88531178654 -0.000126228627 -1549.88532718626 -0.000015399722 -1549.88533098254 -0.000003796275 -1549.88543587973 -0.000104897191 -1549.88543597031 -0.000000090586 -1549.88543589806 0.000000072248 -1549.88543628946 -0.000000391396 -1549.88543629889 -0.000000009424 -1549.88543629921 -0.000000000321 -1549.88543629924 -0.000000000030 -1549.88543629921 0.000000000026 -1549.88543630 17 1.545121848719e+03 -6.275377962466e+03 1.869472786098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21237472e+00 -7.66495443e-02 -4.22076880e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.038127729 0.031559788 -0.005197035 -0.046968838 -0.004205390 -0.000451004 -0.003420042 -0.032478704 -0.014458552 -0.004058067 0.002374516 -0.007764756 0.003457370 0.012954942 0.012859340 -0.017468502 0.008224705 0.003943176 0.014358885 0.006376528 0.004901649 -0.009761032 -0.012235526 0.002871861 0.008862439 -0.012821817 0.002646637 0.009376493 0.001609890 -0.000302186 0.002762784 0.005985607 -0.001801233 -0.005166615 -0.003629666 0.000567546 -0.003724494 0.009300608 -0.001736108 0.008487342 -0.011969317 0.005936492 -0.027737112 -0.018864209 0.003481315 0.022390369 -0.003897791 0.000512872 0.003319090 0.012422823 -0.001611302 0.000373099 0.005455379 -0.003457937 0.002233923 -0.004373452 0.001137648 0.000966034 0.002980088 -0.000641830 -0.001512996 -0.002185493 0.000488060 0.001034621 0.004826614 -0.000768219 -0.002560486 0.001038947 -0.000227975 0.000419429 0.002854565 -0.004483288 0.006260518 0.009723003 0.000515392 -0.000051940 -0.011026640 0.003039435 0.046968838 0.011508316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1549.90171898347 -1549.90182099198 -0.000102008505 -1549.90181505140 0.000005940582 -1549.90182335250 -0.000008301106 -1549.90189036920 -0.000067016697 -1549.90188990219 0.000000467012 -1549.90189055792 -0.000000655736 -1549.90189080402 -0.000000246094 -1549.90189084776 -0.000000043746 -1549.90189084799 -0.000000000222 -1549.90189084807 -0.000000000086 -1549.90189084808 -0.000000000007 -1549.90189084811 -0.000000000027 -1549.90189085 13 1.544222042147e+03 -6.231010142583e+03 1.847823207997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714844 -100.701786 -18.771944 -14.025662 -9.977136 -9.971090 -9.970982 -9.969156 -9.928146 -9.927543 -9.925155 -9.924390 -9.924023 -9.923264 -9.922501 -9.922361 -9.920521 -9.193776 -9.180793 -7.019245 -7.006514 -7.005977 -7.005640 -6.992852 -6.992512 -0.938512 -0.866736 -0.822154 -0.802144 -0.788084 -0.757414 -0.720496 -0.701364 -0.686718 -0.649119 -0.628087 -0.590690 -0.555791 -0.546463 -0.531223 -0.497297 -0.490487 -0.473030 -0.446913 -0.431802 -0.421703 -0.413270 -0.409929 -0.403796 -0.400555 -0.387156 -0.370110 -0.354674 -0.354210 -0.349920 -0.325924 -0.322380 -0.312004 -0.300342 -0.287268 -0.283851 -0.279312 -0.268274 -0.247146 -0.236813 -0.229389 -0.224685 -0.180550 -0.072559 -0.068201 -0.043277 -0.027503 -0.015178 -0.006724 0.046037 0.051875 0.070709 0.092732 0.098084 0.103715 0.121275 0.123604 0.127647 0.134801 0.143454 0.156423 0.164847 0.181825 0.189646 0.199607 0.205580 0.217282 0.232298 0.244823 0.256218 0.258425 0.263531 0.271364 0.275490 0.299382 0.306082 0.307608 0.311866 0.322224 0.327485 0.331461 0.342855 0.352917 0.358965 0.370066 0.371619 0.372785 0.377636 0.381431 0.393609 0.395683 0.405848 0.410792 0.420853 0.434083 0.438706 0.441066 0.455748 0.458783 0.466707 0.494571 0.501829 0.515496 0.521243 0.524139 0.532927 0.556762 0.564368 0.593113 0.597845 0.606533 0.628364 0.636174 0.660429 0.668136 0.685153 0.689207 0.693987 0.702915 0.714402 0.734352 0.775907 0.781269 0.792676 0.804167 0.811220 0.830330 0.858619 0.870775 0.891061 0.920736 0.939042 0.949469 0.972887 0.994086 1.001601 1.006117 1.019027 1.031535 1.070066 1.118023 1.148134 1.155389 1.159665 1.174400 1.201552 1.220670 1.276412 1.344647 1.360675 1.417852 1.423557 1.459013 1.642656 5.866647 5.877000 5.903525 5.909175 5.911277 5.915745 8.806388 8.832696 22.234724 22.418084 22.498828 22.564360 22.591110 22.606481 22.642517 22.662835 22.701294 22.720130 22.725077 22.779744 22.811071 31.479018 41.483010 217.708303 217.738774 137.016904 137.016891 29.118586 22.046708 15.956882 15.958384 15.955748 15.956664 15.952446 15.953807 15.955002 15.951720 15.953936 15.952045 15.952082 15.954850 15.953782 21.398257 21.398117 20.479700 20.479155 20.496862 20.497921 20.497511 20.497543 2.509141 1.842909 1.643055 2.064431 2.413431 2.188483 1.875430 1.784558 1.811256 1.945409 1.814387 1.585745 1.498240 1.629189 1.608965 1.423048 1.418677 1.424524 1.762500 1.521218 1.492939 1.382194 1.452312 1.308016 1.524760 1.672174 1.153797 1.659721 1.527605 1.470084 1.738006 1.574277 1.379010 1.898198 2.076305 2.342992 1.687271 2.382521 1.493344 1.547509 1.715929 1.927099 1.588860 1.609653 1.416770 1.528664 2.689204 2.659717 1.680989 1.659802 1.341597 1.555121 1.288243 1.411870 1.323929 1.685531 1.605053 1.384251 1.350422 1.404052 1.670207 1.396301 1.577887 1.835640 1.635677 1.095641 1.532600 1.579846 1.580347 1.319439 1.168115 1.327771 1.879163 1.398411 1.661121 1.388172 1.411587 1.517770 1.383023 1.636403 1.871628 1.598741 1.605564 1.763854 1.816044 1.771826 1.717341 1.974953 2.518693 2.179130 2.147475 1.553854 2.288951 2.181563 2.284851 1.948237 2.213301 1.768832 2.151320 1.780173 2.029019 2.032969 2.391914 2.075551 2.188459 1.862851 1.792557 2.568499 2.919393 2.535131 2.402870 2.763328 3.183893 2.932852 3.070766 2.792719 2.991421 3.118677 2.663000 2.611451 2.441213 2.602635 2.710361 2.583589 2.791881 2.672448 2.744677 3.136194 2.681573 2.950925 2.647145 2.980265 2.923482 2.882412 2.899358 3.057641 2.908421 3.002083 3.045155 2.604375 3.471629 3.477592 2.885580 2.865044 2.981206 2.880078 3.112644 2.774862 2.933516 3.018761 3.031973 3.473031 3.203906 4.772295 16.518138 16.519125 16.577872 16.520695 16.568476 16.520739 34.861990 34.877613 57.411939 57.406464 57.412462 57.406903 57.406074 57.411553 57.411953 57.393956 57.391013 57.393638 57.405548 57.387182 57.383279 80.071228 105.850587 561.923624 561.959702 1.544222042147D+03 PT1317S 2018-02-21T07:20:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O N C C C C C C C C C C C C C H H H H H H H H H -0.013171 -0.015885 -0.419858 -0.646302 -0.333894 0.253127 0.231229 0.232905 0.186253 -0.600409 -0.401659 -0.391644 -0.386859 0.578656 -0.407945 -0.154577 -0.220613 0.250734 0.262447 0.262551 0.283056 0.248806 0.254632 0.343950 0.302906 0.301563 0.00000 -9.97109 -9.97098 -9.96916 -9.92815 -9.92754 -9.92515 -9.92439 -9.92402 -9.92326 -9.92250 -9.92236 -9.92052 -9.19378 -9.18079 -7.01924 -7.00651 -7.00598 -7.00564 -6.99285 -6.99251 -0.93851 -0.86674 -0.82215 -0.80214 -0.78808 -0.75741 -0.72050 -0.70136 -0.68672 -0.64912 -0.62809 -0.59069 -0.55579 -0.54646 -0.53122 -0.49730 -0.49049 -0.47303 -0.44691 -0.43180 -0.42170 -0.41327 -0.40993 -0.40380 -0.40055 -0.38716 -0.37011 -0.35467 -0.35421 -0.34992 -0.32592 -0.32238 -0.31200 -0.30034 -0.28727 -0.28385 -0.27931 -0.26827 -0.24715 -0.23681 -0.22939 -0.22468 -0.18055 -0.07256 -0.06820 -0.04328 -0.02750 -0.01518 -0.00672 0.04604 0.05187 0.07071 0.09273 0.09808 0.10371 0.12127 0.12360 0.12765 0.13480 0.14345 0.15642 0.16485 0.18183 0.18965 0.19961 0.20558 0.21728 0.23230 0.24482 0.25622 0.25843 0.26353 0.27136 0.27549 0.29938 0.30608 0.30761 0.31187 0.32222 0.32748 0.33146 0.34285 0.35292 0.35896 0.37007 0.37162 0.37279 0.37764 0.38143 0.39361 0.39568 0.40585 0.41079 0.42085 0.43408 0.43871 0.44107 0.45575 0.45878 0.46671 0.49457 0.50183 0.51550 0.52124 0.52414 0.53293 0.55676 0.56437 0.59311 0.59785 0.60653 0.62836 0.63617 0.66043 0.66814 0.68515 0.68921 0.69399 0.70292 0.71440 0.73435 0.77591 0.78127 0.79268 0.80417 0.81122 0.83033 0.85862 0.87077 0.89106 0.92074 0.93904 0.94947 0.97289 0.99409 1.00160 1.00612 1.01903 1.03153 1.07007 1.11802 1.14813 1.15539 1.15966 1.17440 1.20155 1.22067 1.27641 1.34465 1.36068 1.41785 1.42356 1.45901 1.64266 5.86665 5.87700 5.90352 5.90917 5.91128 5.91575 8.80639 8.83270 22.23472 22.41808 22.49883 22.56436 22.59111 22.60648 22.64252 22.66284 22.70129 22.72013 22.72508 22.77974 22.81107 31.47902 41.48301 217.70830 217.73877 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71484 -100.70179 -18.77194 -14.02566 -9.97714 -9.97109 -9.97098 -9.96916 -9.92815 -9.92754 -9.92515 -9.92439 -9.92402 -9.92326 -9.92250 -9.92236 -9.92052 -9.19378 -9.18079 -7.01924 -7.00651 -7.00598 -7.00564 -6.99285 -6.99251 -0.93851 -0.86674 -0.82215 -0.80214 -0.78808 -0.75741 -0.72050 -0.70136 -0.68672 -0.64912 -0.62809 -0.59069 -0.55579 -0.54646 -0.53122 -0.49730 -0.49049 -0.47303 -0.44691 -0.43180 -0.42170 -0.41327 -0.40993 -0.40380 -0.40055 -0.38716 -0.37011 -0.35467 -0.35421 -0.34992 -0.32592 -0.32238 -0.31200 -0.30034 -0.28727 -0.28385 -0.27931 -0.26827 -0.24715 -0.23681 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-0.50174 0.22538 0.37310 0.35097 -0.05138 -0.16287 0.26512 0.19737 0.37054 -0.49819 0.09127 -0.00020 -0.00091 0.01201 0.01410 0.01585 -0.04790 -0.06959 -0.04509 -0.01046 -0.03000 0.03786 0.01468 -0.01843 0.01232 -0.01699 0.00046 0.00147 0.00750 0.00366 -0.01449 0.00447 -0.01734 -0.00887 -0.01381 -0.00878 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97464 1.01022 1.08555 0.93288 1.79149 1.79356 1.80249 0.22819 0.22810 0.22793 0.77962 0.80515 0.91364 0.75266 0.79549 0.98214 0.74383 1.22402 0.97461 1.01031 1.08767 0.92790 1.78200 1.80308 1.80247 0.22895 0.22729 0.22793 0.65883 0.92738 0.91334 0.57333 0.96753 0.98337 1.13239 0.85943 0.95069 0.90720 1.35096 1.09153 0.98307 0.56209 0.39030 0.20396 1.15902 0.83141 0.81132 0.75463 0.95433 0.99124 1.21286 0.18996 0.23490 0.55027 1.17440 0.81392 0.73379 0.64903 0.88319 0.81314 0.87031 0.11006 0.09753 0.18638 1.17436 0.81373 0.75217 0.42250 0.91734 0.90585 0.77309 -0.08841 -0.11940 0.20548 1.17437 0.81372 0.75221 0.42931 0.91818 0.89818 0.77810 -0.09228 -0.08411 0.21376 1.17429 0.81378 0.74725 0.45504 0.90422 0.91114 0.81274 -0.06613 -0.19307 0.22117 1.17435 0.81374 0.75355 0.45360 0.90898 0.92290 0.77734 -0.06830 -0.14386 0.21171 1.17427 0.81404 0.73957 0.58707 0.90975 0.92458 0.81253 0.18663 0.20687 0.25481 1.17433 0.81399 0.74739 0.54517 0.89859 0.95050 0.78096 0.09027 0.19090 0.22786 1.17434 0.81398 0.74799 0.57078 0.92066 0.93540 0.77373 0.06648 0.16021 0.21875 1.17435 0.81404 0.74907 0.55069 0.91011 0.93692 0.77340 0.06977 0.15850 0.24259 1.17439 0.81404 0.76625 0.28067 0.85439 0.91499 0.79810 -0.05205 -0.38979 0.16645 1.17442 0.81393 0.73405 0.73297 0.83518 0.82704 0.88562 0.12776 -0.02822 0.26757 1.17450 0.81398 0.74984 0.64189 0.74489 0.94836 0.83660 -0.03978 -0.01995 0.24980 1.17439 0.81408 0.75362 0.52267 0.92406 0.91634 0.77177 0.04743 0.06365 0.22938 0.51085 0.23447 0.51250 0.23024 0.51155 0.22554 0.50993 0.20707 0.51494 0.23969 0.51157 0.23328 0.48679 0.17157 0.48713 0.19104 0.49408 0.18936 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 N C C C C C C C C C C C C C H H H H H H H H H -0.071599 -0.063826 -0.431611 -0.689931 -0.331739 0.243287 0.198564 0.219574 0.195994 -0.610120 -0.419963 -0.382313 -0.379436 0.672562 -0.370309 -0.100136 -0.217405 0.254687 0.257263 0.262904 0.283004 0.245367 0.255152 0.341640 0.321833 0.316557 0.00000 1.46658314e+00 -1.19283591e-01 -8.68910179e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7277 -0.3032 -0.2209 3.7465 -108.7475 -108.5577 -113.0855 -12.3138 1.5840 -1.5036 1.3827 1.5725 -2.9553 -12.3138 1.5840 -1.5036 177.7770 3.8911 -9.2867 5.0164 -56.7652 4.4877 -1.5993 -22.9827 -2.5426 -0.4930 -6628.6563 -1486.7620 -161.4695 -399.0340 36.5418 -270.5453 25.9329 3.5903 56.7516 -1291.1558 -1242.2201 -250.7139 -12.7923 14.6932 -46.2882 0 -1549.9018908 2.828E-9 1.362E-4 1.0280062,1.1691507,-2.1971568,-9.1549839,1.1776394,-1.1179137 C01 [X(C13H9Cl2N1O1)] 1.4665831 -0.1192836 -0.086891 @ -0.000238112 -0.000196099 0.000035515 0.000203761 -0.000000004 -0.000002924 -0.000034318 -0.000093531 0.000076878 0.000072971 -0.000030016 -0.000021658 0.000001314 -0.000165738 -0.000232975 -0.000018271 0.000089494 0.000116550 -0.000096343 0.000091174 0.000101139 0.000089175 0.000062870 -0.000011814 -0.000017622 -0.000061358 -0.000000814 0.000095258 -0.000041211 -0.000023701 -0.000192903 -0.000220472 0.000010250 0.000265588 0.000062464 0.000035439 -0.000037624 0.000027360 -0.000017334 -0.000273387 -0.000041374 0.000075210 0.000538913 0.000427174 -0.000042343 -0.000577569 -0.000037907 -0.000012781 0.000184722 -0.000002381 0.000000935 0.000015376 0.000047378 -0.000096883 0.000044785 -0.000011251 -0.000011893 0.000023453 0.000041760 -0.000013277 -0.000058980 -0.000021246 -0.000005917 -0.000013386 0.000023003 -0.000006054 -0.000011619 0.000038274 -0.000009537 0.000020003 0.000053935 0.000059546 0.000011961 -0.000004173 -0.000052018 0.000002854 -0.000038126 0.000050462 257.0511999999999 AuxInfo=1/0/N:17,13,12,11,10,16,9,8,7,6,15,14,5,2,1,4,3/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/rA:26ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s2s12;s13s16;s5;s10;s11;s12;s13;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000259237 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.0511999999999 0 1 AuxInfo=1/0/N:17,13,12,11,10,16,9,8,7,6,15,14,5,2,1,4,3/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/rA:26ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s2s12;s13s16;s5;s10;s11;s12;s13;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12194.inp" -scrdir="/scratch/" chk=000259237-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259237 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000568 0.000142 0.010099 0.003083 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.396349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.0630194812 204 468 204 68 68 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 0 257.0511999999999 AuxInfo=1/0/N:17,13,12,11,10,16,9,8,7,6,15,14,5,2,1,4,3/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/rA:26ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s2s12;s13s16;s5;s10;s11;s12;s13;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.008249 0.000000 6.970825 5.854844 0.000000 3.036082 10.147778 5.538996 0.000000 6.129347 5.437410 1.474882 5.088081 0.000000 4.612921 6.468931 2.532231 3.721337 1.531538 0.000000 6.455853 4.090455 2.534190 6.095818 1.531943 2.386076 0.000000 4.105586 6.074908 3.573090 4.245250 2.425737 1.426743 2.355348 0.000000 5.428156 4.624189 3.577308 5.696411 2.429806 2.360084 1.428294 1.475656 0.000000 4.125953 7.848351 3.203931 2.458584 2.633014 1.396415 3.759110 2.467063 3.692534 0.000000 2.796950 7.221323 4.812247 3.756939 3.758719 2.453226 3.742184 1.410803 2.632193 2.861489 0.000000 7.794470 2.797609 3.214096 7.484371 2.639920 3.765608 1.402627 3.693489 2.470697 5.111612 5.032513 0.000000 6.035652 4.116105 4.820314 6.844218 3.764844 3.746693 2.459551 2.632968 1.411233 5.031192 3.347333 2.868882 0.000000 2.801438 8.795237 4.555444 1.386756 3.912128 2.445952 4.775884 2.858673 4.311294 1.431843 2.496923 6.174925 5.464718 0.000000 1.836790 8.468080 5.167984 2.455261 4.293996 2.776213 4.712010 2.412964 3.845577 2.440415 1.404203 6.086097 4.723717 1.428258 0.000000 8.193951 1.827813 4.537134 8.362494 3.876859 4.727215 2.403578 4.249548 2.796487 6.120514 5.401837 1.413313 2.440985 6.998122 6.640668 0.000000 7.450144 2.792220 5.211023 8.112140 4.333098 4.745200 2.815574 3.868430 2.437847 6.112225 4.739912 2.477100 1.416214 6.725752 6.094871 1.410351 0.000000 6.654508 5.714685 2.026279 5.394246 1.105649 2.192143 2.190334 3.154434 3.157353 3.013473 4.414968 3.015016 4.418960 4.331910 4.844710 4.298836 4.880065 0.000000 4.992028 8.334051 3.100977 2.706050 2.912087 2.171028 4.297793 3.460679 4.528341 1.095935 3.957401 5.541538 5.917016 2.191056 3.440039 6.700558 6.880332 3.066569 0.000000 2.908056 7.301869 5.709263 4.622662 4.622613 3.460333 4.301107 2.197125 2.975974 3.955072 1.093912 5.445343 3.215541 3.475696 2.167855 5.539095 4.625039 5.288932 5.050997 0.000000 8.628733 2.938613 3.128724 7.997938 2.933205 4.316203 2.183267 4.536541 3.468132 5.555135 5.924534 1.093751 3.962602 6.761027 6.860747 2.190874 3.467394 3.082802 5.787885 6.433785 0.000000 5.626465 4.967203 5.709459 6.921208 4.620578 4.293720 3.462243 2.965929 2.191294 5.431283 3.202782 3.963973 1.095177 5.587884 4.602234 3.431141 2.175046 5.286002 6.416470 2.718802 5.057656 0.000000 8.094184 2.905292 6.281439 9.026971 5.426318 5.781660 3.909023 4.799082 3.435791 7.127676 5.499401 3.458078 2.186625 7.645329 6.891109 2.173323 1.093723 5.955314 7.933963 5.199137 4.357692 2.512545 0.000000 6.814042 5.881556 0.992029 5.582046 2.019783 2.720124 2.712195 3.540662 3.539807 3.392346 4.687030 3.386286 4.687341 4.584973 5.078376 4.548814 5.106974 2.862228 3.432671 5.519867 3.439577 5.514804 6.133576 0.000000 2.558069 10.852769 6.482116 1.017387 5.972587 4.534333 6.862027 4.826031 6.300982 3.377365 4.063540 8.262436 7.331023 2.091048 2.662940 9.042667 8.662114 6.310083 3.719045 4.751725 8.846821 7.264578 9.512984 6.465705 0.000000 4.044614 10.520336 5.499554 1.015272 5.241231 4.058515 6.432504 4.852026 6.241877 2.673931 4.585695 7.780677 7.483785 2.095075 3.375563 8.782484 8.678405 5.436736 2.490700 5.522791 8.168955 7.671889 9.645003 5.618802 1.753821 0.000000 C13H9Cl2NO 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 0 257.0511999999999 AuxInfo=1/0/N:17,13,12,11,10,16,9,8,7,6,15,14,5,2,1,4,3/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/rA:26ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s2s12;s13s16;s5;s10;s11;s12;s13;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9313856 0.1736956 0.1476672 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= 8256 NPrTT= 41423 LenC2= 7139 LenP2D= 23472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.61D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 189 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1549.63744222107 -1549.68139604903 -0.043953827967 -1549.86209104862 -0.180694999586 -1549.86151688708 0.000574161537 -1549.90013590688 -0.038619019792 -1549.90167386217 -0.001537955294 -1549.90185996105 -0.000186098882 -1549.90186805423 -0.000008093182 -1549.90187294022 -0.000004885989 -1549.90192490530 -0.000051965078 -1549.90192511493 -0.000000209629 -1549.90192499349 0.000000121441 -1549.90192532283 -0.000000329337 -1549.90192533690 -0.000000014073 -1549.90192533709 -0.000000000188 -1549.90192533711 -0.000000000017 -1549.90192533712 -0.000000000010 -1549.90192533713 -0.000000000011 -1549.90192534 18 1.544222297121e+03 -6.231011071119e+03 1.847823829179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939906. 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= 20910 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= 1.14D-14 1.23D-09 XBig12= 9.31D+02 1.82D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.14D-14 1.23D-09 XBig12= 1.19D+02 2.45D+00. 78 vectors produced by pass 2 Test12= 1.14D-14 1.23D-09 XBig12= 9.54D-01 1.57D-01. 78 vectors produced by pass 3 Test12= 1.14D-14 1.23D-09 XBig12= 1.44D-03 4.88D-03. 70 vectors produced by pass 4 Test12= 1.14D-14 1.23D-09 XBig12= 3.17D-07 9.01D-05. 15 vectors produced by pass 5 Test12= 1.14D-14 1.23D-09 XBig12= 2.36D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.23D-09 XBig12= 3.96D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.456 10.293 170.904 -0.086 -5.473 71.739 600.888 23.591 369.050 0.674 -17.422 111.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504.300S 2018-02-21T07:26:30.000+01:00 -100.71483 -100.70177 -18.77194 -14.02566 -9.97714 -9.97109 -9.97098 -9.96915 -9.92814 -9.92754 -9.92515 -9.92439 -9.92402 -9.92326 -9.92249 -9.92236 -9.92052 -9.19376 -9.18077 -7.01923 -7.00650 -7.00597 -7.00563 -6.99283 -6.99249 -0.93851 -0.86673 -0.82215 -0.80214 -0.78808 -0.75741 -0.72049 -0.70136 -0.68672 -0.64912 -0.62808 -0.59069 -0.55579 -0.54646 -0.53122 -0.49730 -0.49049 -0.47303 -0.44691 -0.43180 -0.42170 -0.41327 -0.40993 -0.40379 -0.40055 -0.38715 -0.37011 -0.35467 -0.35421 -0.34992 -0.32592 -0.32238 -0.31200 -0.30034 -0.28726 -0.28385 -0.27931 -0.26828 -0.24714 -0.23681 -0.22938 -0.22468 -0.18055 -0.07256 -0.06820 -0.04328 -0.02750 -0.01517 -0.00672 0.04604 0.05188 0.07071 0.09273 0.09809 0.10372 0.12128 0.12361 0.12765 0.13480 0.14346 0.15642 0.16484 0.18183 0.18965 0.19961 0.20560 0.21728 0.23230 0.24483 0.25623 0.25841 0.26354 0.27137 0.27549 0.29938 0.30608 0.30760 0.31188 0.32222 0.32749 0.33147 0.34286 0.35293 0.35896 0.37007 0.37160 0.37279 0.37764 0.38143 0.39362 0.39568 0.40586 0.41080 0.42086 0.43409 0.43871 0.44106 0.45575 0.45878 0.46671 0.49459 0.50185 0.51551 0.52126 0.52413 0.53294 0.55678 0.56437 0.59313 0.59785 0.60653 0.62837 0.63618 0.66044 0.66814 0.68518 0.68924 0.69401 0.70293 0.71441 0.73436 0.77591 0.78129 0.79271 0.80419 0.81123 0.83034 0.85862 0.87081 0.89107 0.92074 0.93904 0.94948 0.97289 0.99409 1.00160 1.00613 1.01904 1.03155 1.07008 1.11804 1.14815 1.15540 1.15968 1.17436 1.20156 1.22069 1.27642 1.34463 1.36067 1.41785 1.42356 1.45900 1.64265 5.86669 5.87702 5.90354 5.90915 5.91130 5.91577 8.80642 8.83272 22.23473 22.41809 22.49883 22.56437 22.59111 22.60648 22.64252 22.66284 22.70130 22.72013 22.72508 22.77975 22.81108 31.47902 41.48302 217.70832 217.73879 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 N C C C C C C C C C C C C C H H H H H H H H H -0.071575 -0.063778 -0.431612 -0.689920 -0.331693 0.243335 0.198493 0.219540 0.196165 -0.610166 -0.420091 -0.382252 -0.379524 0.672610 -0.370321 -0.100169 -0.217461 0.254682 0.257286 0.262922 0.282985 0.245366 0.255156 0.341636 0.321831 0.316555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O N C C C C C C C C C C C C C -0.071575 -0.063778 -0.089976 -0.051534 -0.077012 0.243335 0.198493 0.219540 0.196165 -0.352880 -0.157170 -0.099267 -0.134158 0.672610 -0.370321 -0.100169 0.037695 0.00000 1.45474471e+00 2.16180517e-01 9.56599525e-02 3.20456488e+02 1.02934154e+01 1.70904137e+02 -8.61474222e-02 -5.47303567e+00 7.17385165e+01 -0.0026 0.0011 0.0015 1.2624 3.5365 4.2583 45.8446 70.6477 105.7712 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 45.8442 70.6475 105.7709 120.5873 132.5235 177.6780 209.9624 237.9114 258.2204 264.1956 301.6403 322.5114 363.0218 376.0474 393.8953 411.8999 426.0164 446.0919 453.9390 473.2718 491.1405 545.2182 567.6196 616.9269 628.3834 649.7658 692.5123 719.1487 731.7164 755.1235 783.0686 825.8993 851.6640 872.9211 881.2735 899.4824 950.4409 951.7149 980.7799 1003.2821 1049.0851 1060.7002 1116.3290 1142.5549 1172.9756 1197.2447 1204.6140 1218.5631 1248.8345 1269.0993 1329.0148 1355.2428 1368.6509 1378.1329 1419.6866 1451.0243 1461.7382 1492.4212 1579.1501 1585.9589 1608.7987 1623.6173 1644.6543 3025.7267 3135.2988 3140.0784 3160.1102 3165.3371 3172.7873 3546.5469 3551.9385 3699.5337 8.5275 7.4184 9.2983 5.3161 6.1474 6.0171 7.8185 5.0053 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0.2235 0.4061 2.5402 3.0633 10.3939 1.1621 67.1440 29.6042 83.6494 25.3287 44.9935 22.6143 120.7593 70.2182 1.9891 2.3580 7.4692 3.8326 6.7382 5.5098 21.0742 7.0062 23.7993 15.8713 40.1507 39.3864 34.6072 2.7772 24.5678 11.7219 0.1022 15.8375 85.5347 15.9960 34.1070 16.9533 16.5406 12.4009 40.7249 1.8751 29.4330 2.5250 19.6013 4.0271 40.6309 32.9847 11.1534 24.0715 54.2172 67.4299 181.3508 52.8779 14.0975 3.6117 11.0296 24.8967 360.0365 8.6943 10.4783 7.9619 0.9454 0.5108 5.6996 9.3748 147.7979 36.3003 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.09 0.01 0.02 0.28 -0.01 0.01 -0.16 -0.01 0.02 0.30 0.00 -0.01 -0.13 0.00 -0.01 -0.10 0.00 -0.01 -0.14 0.00 -0.02 -0.20 0.00 -0.02 -0.23 0.00 0.00 0.04 0.00 -0.01 -0.17 0.00 0.00 -0.01 0.00 -0.02 -0.26 -0.01 0.01 0.11 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.13 0.02 -0.03 -0.15 -0.01 0.01 0.13 0.00 -0.02 -0.23 0.01 0.01 0.09 0.00 -0.03 -0.34 0.00 -0.01 -0.12 -0.03 0.03 -0.15 -0.01 0.02 0.35 -0.01 0.03 0.38 -0.01 0.04 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