Gaussian 09 GINC-KIMIK2028 CBGUSER 000275451 EM64L-G09RevD.01 25-Apr-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 187.55879999999996 0 1 AuxInfo=1/0/N:13,6,4,11,9,12,8,5,10,7,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s7;s1s8;s9s10;s3s6;s2;s4;s4;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1036.inp" -scrdir="/scratch/" chk=000275451.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 13 13 13 10 7 13 12 5 6 14 15 7 8 12 16 17 9 10 18 11 19 11 20 21 22 23 24 1.7256 1.3798 1.4484 1.2102 1.5 1.5335 1.1103 1.1141 1.4234 1.3931 1.5088 1.11 1.1137 1.3979 1.4024 1.0916 1.4006 1.0858 1.3918 1.0902 1.1034 1.0935 1.0982 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 14 4 4 7 4 4 4 12 12 16 2 2 5 5 5 10 7 7 11 1 1 8 9 9 10 3 3 6 2 2 2 22 22 23 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 6 14 15 14 15 15 7 8 8 12 16 17 16 17 17 5 9 9 10 18 18 11 19 19 8 11 11 10 20 20 6 21 21 22 23 24 23 24 24 117.7875 111.1573 111.5351 109.7443 109.8446 109.3477 105.0192 120.5384 121.4218 118.0393 112.566 110.2354 109.1677 109.4944 109.8701 105.2489 113.1113 124.9133 121.9723 119.6584 120.3913 119.9499 119.1087 121.4926 119.3987 118.6808 119.1457 122.1735 119.0464 120.2077 120.7458 123.8169 121.3702 114.8126 110.339 101.6664 110.4871 111.06 112.008 110.8282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 8 8 4 4 7 7 4 4 16 16 17 17 2 2 5 5 5 5 18 18 7 7 19 19 1 1 8 8 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 9 22 23 24 7 8 7 8 7 8 12 16 17 12 16 17 12 16 17 2 9 2 9 10 18 10 18 3 21 3 21 3 21 11 19 11 19 1 11 1 11 10 20 10 20 9 20 9 20 -174.6716 5.9718 -64.8319 177.2725 59.5799 -73.3935 106.8746 163.6468 -16.0851 47.694 -132.0379 -176.3676 -53.7967 61.3479 -52.4412 70.1297 -174.7257 62.3124 -175.1167 -59.9721 1.3331 -179.2889 -178.9261 0.4519 179.4514 -0.3292 -0.287 179.9324 4.3128 -175.8818 -118.6738 61.1316 126.2002 -53.9944 179.0074 -0.9357 -0.295 179.762 -179.9834 -0.023 -0.2018 179.7586 -0.0262 179.99 179.9181 -0.0658 -179.854 0.1298 0.1858 -179.8305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5000 LenP2D= 16931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.37D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00341 0.00768 0.01055 0.01502 0.01934 0.01961 0.02056 0.02098 0.02102 0.02112 0.02132 0.02142 0.02161 0.03339 0.04191 0.04726 0.05266 0.05573 0.09304 0.09807 0.09990 0.10603 0.12851 0.13282 0.14996 0.16000 0.16000 0.16019 0.16024 0.16181 0.16831 0.18747 0.21919 0.21977 0.22165 0.22392 0.24473 0.24974 0.25067 0.25770 0.26644 0.28510 0.29407 0.31749 0.32110 0.32238 0.32485 0.32579 0.32620 0.33220 0.33900 0.34383 0.34425 0.34701 0.34818 0.35359 0.39054 0.41567 0.42056 0.44334 0.45516 0.46532 0.50634 0.53225 0.95861 RFO step: Lambda=-1.23326629D-07. 1 2 3 0.00127505 0.00000148 0.00000000 0.00000134 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.45309 2.66029 2.76921 2.37101 2.86782 2.92275 2.08700 2.08804 2.69910 2.66989 2.86440 2.09973 2.09749 2.67263 2.66380 2.06848 2.67340 2.06652 2.65187 2.06646 2.12077 2.09256 2.07836 2.09181 2.05483 1.95948 1.92249 1.92375 1.90608 1.88540 1.86378 2.10825 2.11480 2.06014 1.99022 1.94288 1.92327 1.88016 1.88153 1.83844 2.00767 2.16098 2.11454 2.10031 2.08631 2.09655 2.09508 2.11468 2.07342 2.07707 2.08151 2.12459 2.07169 2.10369 2.10781 2.18223 2.10176 1.99920 1.94348 1.83501 1.94063 1.91438 1.91403 1.91482 -3.07154 0.06744 -1.10978 3.10142 1.03040 -1.26327 1.87909 2.89167 -0.24915 0.83947 -2.30135 -3.12739 -0.99582 1.03731 -0.98983 1.14174 -3.10832 1.03102 -3.12060 -1.08747 0.00150 -3.13755 -3.14084 0.00329 -3.14023 0.00789 0.00212 -3.13295 -0.01457 3.12787 -2.18026 0.96218 2.12688 -1.01386 3.13907 -0.00278 -0.00530 3.13604 3.14153 -0.00568 -0.00663 3.12935 0.00180 -3.14090 -3.13954 0.00095 3.13963 -0.00086 0.00366 -3.13683 -0.00004 -0.00001 -0.00001 0.00019 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00008 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00008 0.00001 0.00003 0.00002 0.00004 0.00002 0.00000 0.00001 -0.00006 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00007 0.00001 0.00004 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00009 -0.00009 0.00007 0.00006 0.00006 0.00004 -0.00001 0.00001 0.00005 0.00003 0.00013 0.00006 0.00002 0.00006 0.00012 0.00014 -0.00013 0.00008 -0.00003 -0.00002 -0.00005 0.00006 -0.00003 -0.00003 -0.00003 0.00021 -0.00030 0.00037 -0.00032 0.00007 -0.00004 0.00006 -0.00002 0.00008 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00004 -0.00007 0.00000 0.00001 -0.00001 0.00012 0.00000 -0.00013 -0.00002 0.00003 0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00029 0.00044 0.00044 0.00046 0.00039 0.00066 0.00043 0.00069 0.00052 0.00078 -0.00077 -0.00014 -0.00011 -0.00087 -0.00024 -0.00021 -0.00095 -0.00032 -0.00029 -0.00011 0.00015 -0.00036 -0.00011 -0.00013 -0.00023 0.00012 0.00002 -0.00258 -0.00238 -0.00311 -0.00292 -0.00322 -0.00303 0.00029 0.00021 0.00001 -0.00007 -0.00010 -0.00004 0.00000 0.00006 0.00008 -0.00001 0.00015 0.00006 0.00000 0.00009 -0.00006 0.00003 -0.00029 -0.00009 0.00001 0.00008 -0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00009 -0.00008 -0.00006 0.00002 -0.00005 -0.00004 0.00003 -0.00009 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00028 0.00000 0.00004 -0.00009 -0.00003 -0.00009 0.00016 -0.00004 0.00003 0.00002 0.00004 0.00024 0.00002 -0.00012 -0.00034 0.00016 0.00016 -0.00010 -0.00006 0.00009 -0.00002 -0.00007 0.00000 0.00002 -0.00002 0.00000 0.00015 -0.00015 0.00010 -0.00012 0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00006 -0.00010 0.00003 -0.00010 0.00008 -0.00073 -0.00030 -0.00025 -0.00034 -0.00042 0.00065 0.00038 0.00064 0.00037 0.00047 0.00020 0.00003 0.00009 0.00044 0.00007 0.00013 0.00048 0.00020 0.00026 0.00061 0.00024 -0.00018 0.00050 0.00008 0.00010 0.00023 -0.00017 -0.00003 -0.00151 -0.00153 -0.00175 -0.00177 -0.00171 -0.00173 -0.00038 -0.00031 0.00008 0.00015 0.00017 0.00009 0.00004 -0.00004 -0.00015 0.00000 -0.00022 -0.00007 -0.00001 -0.00016 0.00007 -0.00008 -0.00004 -0.00001 0.00002 0.00013 -0.00004 0.00004 0.00002 -0.00002 0.00003 -0.00011 0.00001 -0.00015 0.00009 0.00001 0.00002 0.00007 -0.00011 0.00003 0.00008 0.00004 0.00015 0.00004 0.00000 0.00004 -0.00016 0.00014 -0.00009 0.00000 -0.00005 -0.00011 0.00011 0.00002 -0.00001 -0.00001 0.00001 0.00045 -0.00028 0.00025 -0.00066 0.00023 0.00011 -0.00003 -0.00008 0.00017 -0.00006 -0.00011 0.00004 0.00001 -0.00005 0.00004 0.00018 -0.00022 0.00011 -0.00011 0.00001 0.00011 -0.00002 -0.00009 0.00002 0.00009 -0.00007 0.00002 -0.00009 0.00004 -0.00075 -0.00059 0.00019 0.00011 0.00004 0.00104 0.00103 0.00107 0.00107 0.00099 0.00099 -0.00074 -0.00006 0.00032 -0.00080 -0.00011 0.00027 -0.00075 -0.00007 0.00031 0.00013 -0.00003 0.00014 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00408 -0.00391 -0.00486 -0.00469 -0.00493 -0.00475 -0.00009 -0.00009 0.00008 0.00008 0.00006 0.00005 0.00003 0.00002 -0.00007 -0.00002 -0.00007 -0.00001 -0.00001 -0.00007 0.00001 -0.00005 3.45306 2.66027 2.76923 2.37114 2.86778 2.92279 2.08702 2.08802 2.69912 2.66978 2.86442 2.09958 2.09759 2.67265 2.66382 2.06855 2.67329 2.06655 2.65195 2.06651 2.12092 2.09260 2.07836 2.09185 2.05467 1.95962 1.92240 1.92375 1.90603 1.88530 1.86389 2.10826 2.11479 2.06013 1.99023 1.94334 1.92299 1.88041 1.88087 1.83867 2.00778 2.16094 2.11446 2.10048 2.08625 2.09644 2.09512 2.11469 2.07337 2.07711 2.08170 2.12437 2.07180 2.10358 2.10781 2.18234 2.10175 1.99910 1.94351 1.83511 1.94056 1.91440 1.91394 1.91486 -3.07229 0.06685 -1.10959 3.10152 1.03044 -1.26223 1.88012 2.89275 -0.24808 0.84046 -2.30037 -3.12813 -0.99588 1.03763 -0.99063 1.14163 -3.10805 1.03026 -3.12066 -1.08716 0.00163 -3.13758 -3.14071 0.00327 -3.14026 0.00788 0.00208 -3.13296 -0.01865 3.12396 -2.18512 0.95749 2.12196 -1.01862 3.13898 -0.00288 -0.00522 3.13612 3.14159 -0.00563 -0.00659 3.12937 0.00172 -3.14091 -3.13962 0.00093 3.13962 -0.00093 0.00367 -3.13688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000026 0.008086 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.353425e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 13 13 13 10 7 13 12 5 6 14 15 7 8 12 16 17 9 10 18 11 19 11 20 21 22 23 24 1.8273 1.4078 1.4654 1.2547 1.5176 1.5467 1.1044 1.1049 1.4283 1.4128 1.5158 1.1111 1.1099 1.4143 1.4096 1.0946 1.4147 1.0936 1.4033 1.0935 1.1223 1.1073 1.0998 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 7 5 5 5 6 6 14 4 4 7 4 4 4 12 12 16 2 2 5 5 5 10 7 7 11 1 1 8 9 9 10 3 3 6 2 2 2 22 22 23 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 6 14 15 14 15 15 7 8 8 12 16 17 16 17 17 5 9 9 10 18 18 11 19 19 8 11 11 10 20 20 6 21 21 22 23 24 23 24 24 117.7333 112.2698 110.1508 110.2229 109.2105 108.0257 106.7866 120.7935 121.1689 118.0375 114.0315 111.3191 110.1954 107.725 107.8035 105.3349 115.0309 123.8149 121.154 120.3388 119.5367 120.1234 120.0395 121.1623 118.7982 119.0073 119.262 121.7299 118.6991 120.5325 120.7683 125.0323 120.4222 114.5455 111.3534 105.1386 111.1902 109.6861 109.666 109.711 -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 = -0.0001|-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 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 13 13 7 7 7 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 8 8 4 4 7 7 4 4 16 16 17 17 2 2 5 5 5 5 18 18 7 7 19 19 1 1 8 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 9 22 23 24 7 8 7 8 7 8 12 16 17 12 16 17 12 16 17 2 9 2 9 10 18 10 18 3 21 3 21 3 21 11 19 11 19 1 11 1 11 10 20 10 20 9 20 9 -175.9861 3.8638 -63.5857 177.6982 59.0374 -72.3803 107.664 165.6806 -14.2751 48.0979 -131.8578 -179.1864 -57.0563 59.4335 -56.7133 65.4167 -178.0935 59.0728 -178.7971 -62.3073 0.0859 -179.7684 -179.957 0.1887 -179.9218 0.4519 0.1214 -179.505 -0.835 179.2137 -124.9197 55.129 121.8613 -58.0899 179.8553 -0.1595 -0.3037 179.6816 179.9961 -0.3255 -0.3797 179.2986 0.103 -179.9601 -179.8826 0.0543 179.8873 -0.0495 0.2097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.55879999999996 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22406 0.97424 1.01003 1.08526 0.92517 1.79332 1.79339 1.80246 0.22764 0.22762 0.22767 0.80853 0.80945 0.91638 0.74157 0.74513 0.96964 1.13227 0.85940 0.94043 0.89669 1.15487 0.98842 1.31137 0.36380 0.14397 0.47975 1.13249 0.85920 0.97901 0.84229 1.30153 0.96311 1.12730 0.39851 0.31117 0.25051 1.17421 0.81419 0.72026 0.68962 0.86429 0.94185 0.88594 0.08854 0.23798 0.12190 1.17434 0.81389 0.75496 0.37670 0.92089 0.90389 0.78296 -0.13634 -0.22228 0.20277 1.17426 0.81416 0.73055 0.62619 0.87111 0.92604 0.89256 0.05889 0.22882 0.14784 1.17439 0.81383 0.77222 0.32831 0.85682 0.87220 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-267.4977 38.4537 1.6578 39.7806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:13,6,4,11,9,12,8,5,10,7,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s7;s1s8;s9s10;s3s6;s2;s4;s4;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028883 0.000000 7.978980 4.891826 0.000000 5.343610 2.800999 2.891699 0.000000 4.122409 2.392350 4.395817 1.517583 0.000000 6.221337 3.141558 2.460743 1.546654 2.544447 0.000000 4.623854 1.407764 5.239232 2.561729 1.428301 3.244634 0.000000 2.797175 3.686326 5.292625 2.553159 1.412847 3.549230 2.435831 0.000000 4.110125 2.489589 6.625964 3.865915 2.475959 4.535860 1.414296 2.824323 0.000000 1.827299 4.202169 6.657604 3.846504 2.448494 4.743840 2.796586 1.409624 2.424325 0.000000 2.795560 3.765250 7.247056 4.378985 2.861418 5.166887 2.450472 2.457029 1.414702 1.403311 0.000000 7.531616 4.303007 1.254687 2.568883 3.908875 1.515776 4.643225 4.858663 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4.897352 5.502108 4.807161 5.012232 0.000000 2.929957 4.666169 8.338751 5.472494 3.954918 6.225907 3.444630 3.447507 2.183810 2.176037 1.093525 7.716901 4.954036 5.946003 5.943171 6.103122 6.113875 4.343879 2.497089 0.000000 8.276526 4.948657 2.063913 3.569742 4.768829 2.229435 5.377903 5.694808 6.669852 6.915014 7.356477 1.122263 6.070954 3.837997 3.838001 2.512065 2.531225 5.678264 7.321412 8.393700 0.000000 6.909563 2.134315 6.776763 4.827840 4.139177 4.844765 2.800365 5.156598 2.874524 5.180053 4.231342 6.008163 1.107334 5.899925 4.747972 5.254887 3.957463 6.169040 2.348736 4.753117 6.386553 0.000000 7.897080 2.049100 6.041678 4.634433 4.439117 4.680811 3.334748 5.716512 3.952913 6.081925 5.362353 5.498862 1.099822 5.707056 4.172433 5.418329 3.792988 6.608931 3.662021 6.050842 5.925684 1.804527 0.000000 6.848560 2.131991 6.832950 4.759301 4.075775 5.270933 2.765532 5.086694 2.860105 5.123853 4.198965 6.360357 1.106937 5.742602 4.383070 5.898399 4.599210 6.087677 2.380213 4.733459 6.981922 1.810115 1.804478 0.000000 0.9133022 0.3803846 0.2778162 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4983 LenP2D= 16797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.90D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.117987226616 -997.135131856123 -0.017144629507 -997.293971521956 -0.158839665833 -997.286137392509 0.007834129447 -997.350364955661 -0.064227563152 -997.351618421412 -0.001253465752 -997.351746251591 -0.000127830178 -997.351789649764 -0.000043398174 -997.351792063339 -0.000002413574 -997.351848832550 -0.000056769212 -997.351848837965 -0.000000005414 -997.351848927465 -0.000000089500 -997.351849015606 -0.000000088141 -997.351849021701 -0.000000006095 -997.351849022482 -0.000000000781 -997.351849022495 -0.000000000013 -997.351849022520 -0.000000000025 -997.351849023 17 9.941710537721e+02 -4.030142955124e+03 1.196994396368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11954202e-01 -1.66593605e+00 7.54286575e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.034003383 0.033566792 0.002076685 0.010103090 -0.003418396 -0.001573707 0.027993419 0.029311492 -0.056268676 0.005327023 0.002287241 -0.012264447 -0.000498187 -0.001067022 -0.002578555 -0.003336128 -0.006765533 0.002926837 0.004510531 0.011484915 -0.000029025 -0.001831111 0.003787554 -0.000115151 -0.000819885 -0.005417480 0.000228388 0.017586454 -0.015736763 -0.000553159 -0.006149135 -0.004283339 0.000765922 -0.027520472 -0.024912323 0.046060269 0.013869051 0.001960875 -0.001186015 -0.002218782 -0.002372500 0.003107744 -0.000403040 0.001696604 0.005346945 0.002252180 0.001034730 0.001387348 0.002613595 0.003187782 0.000365369 0.000701737 0.001804075 -0.000664832 -0.001327511 -0.005099586 0.000440073 -0.002641398 0.000151101 0.000300786 0.007211849 -0.001880500 0.010690952 -0.004246455 -0.005984152 0.005667377 -0.001827122 -0.008306406 0.000353776 -0.005346318 -0.005029159 -0.004484905 0.056268676 0.013175994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.363207136917 -997.363273878805 -0.000066741888 -997.363274011387 -0.000000132581 -997.363274100761 -0.000000089375 -997.363383538743 -0.000109437981 -997.363383342491 0.000000196252 -997.363383632734 -0.000000290244 -997.363383739940 -0.000000107206 -997.363383757718 -0.000000017777 -997.363383758493 -0.000000000775 -997.363383758578 -0.000000000085 -997.363383758562 0.000000000015 -997.363383758580 -0.000000000018 -997.363383759 13 9.934390626238e+02 -3.998952069138e+03 1.181820182339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700306 -18.806960 -18.769509 -9.991793 -9.976169 -9.964516 -9.963787 -9.929138 -9.924790 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0.774926 0.789983 0.804973 0.825472 0.854090 0.878088 0.888431 0.908938 0.951971 0.967803 0.990020 1.026086 1.033977 1.043153 1.061342 1.073907 1.084531 1.100966 1.140363 1.177471 1.225844 1.240653 1.252566 1.313253 1.416361 1.464668 1.612613 1.775273 5.878444 5.910225 5.912641 8.816059 22.281509 22.427235 22.500953 22.509230 22.569664 22.604855 22.655774 22.666114 22.690824 22.773886 41.490375 41.547811 217.718527 137.016901 29.116487 29.117639 15.957046 15.955642 15.956306 15.958253 15.954764 15.954816 15.954403 15.954011 15.955726 15.956807 21.398103 20.479119 20.497600 20.497472 2.533386 2.681501 1.839847 2.250217 1.607503 1.599523 1.900351 1.845025 1.541739 1.450955 1.717139 1.552171 1.418024 1.277097 1.446602 1.229672 1.493771 1.157656 1.239220 1.434997 1.776304 1.403452 1.428049 1.626772 1.724905 1.447314 1.609908 1.574082 1.427627 2.069254 2.378052 2.061151 1.243053 2.164437 1.887678 2.003771 1.436654 1.698133 2.652025 1.896641 1.203698 1.768889 1.233097 1.488889 1.169859 1.266815 1.327000 1.378608 1.326358 1.384368 1.224008 1.259447 1.230545 1.337421 1.430799 1.593679 1.580019 1.150020 1.397794 1.417439 1.405111 1.335940 1.386258 1.294403 1.669977 1.640814 1.257125 2.211690 1.498174 1.640261 1.588217 1.532821 1.497587 2.268952 2.091551 1.929948 2.047896 1.934060 2.194122 1.615505 2.179234 2.276137 2.194225 2.364512 2.165911 1.815583 2.739983 2.150587 2.641267 2.395467 2.722655 2.130564 3.099960 2.474757 3.110059 2.677758 2.412480 2.599769 2.836414 2.591365 2.844787 2.794010 2.888242 2.727805 2.771804 2.921987 2.954770 3.032585 2.981820 2.964503 2.721431 2.736469 2.795281 2.753542 2.655009 2.722652 3.094920 3.009115 2.791872 2.973213 2.675467 2.775368 3.001405 3.113990 4.932606 5.419143 16.519320 16.515214 16.580931 34.863409 57.408634 57.405287 57.390608 57.408638 57.407325 57.400494 57.398930 57.388296 57.390967 57.384167 105.848250 105.841609 561.927480 9.934390626238D+02 PT1021.200S 2018-04-25T23:30:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70031 -18.80696 -18.76951 -9.99179 -9.97617 -9.96452 -9.96379 -9.92914 -9.92479 -9.92326 -9.92150 -9.91404 -9.90736 -9.17932 -7.00507 -6.99130 -6.99109 -0.98153 -0.96040 -0.81065 -0.76637 -0.73095 -0.69039 -0.68527 -0.63954 -0.61315 -0.56035 -0.53425 -0.50376 -0.48925 -0.45615 -0.44080 -0.42607 -0.42190 -0.41514 -0.40973 -0.38933 -0.38249 -0.37272 -0.35828 -0.34711 -0.33515 -0.33201 -0.32563 -0.31489 -0.30262 -0.29239 -0.26688 -0.26414 -0.23858 -0.20873 -0.19854 -0.07613 -0.05196 -0.03921 -0.01386 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97456 1.01039 1.08681 0.92907 1.79224 1.79277 1.80258 0.22817 0.22812 0.22794 0.78906 0.79593 0.91458 0.76635 0.77830 0.98555 1.13232 0.85938 0.94240 0.90703 1.14630 0.97441 1.31093 0.36936 0.15363 0.48225 1.13258 0.85914 0.98145 0.86560 1.28571 0.94655 1.12317 0.40354 0.33214 0.26746 1.17422 0.81420 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.070264 -0.278007 -0.197334 -0.525919 0.410375 -0.459022 0.175981 -0.393128 -0.347646 -0.108826 -0.231332 -0.056637 -0.537181 0.228681 0.245094 0.241873 0.270685 0.265854 0.243735 0.253810 0.174205 0.221055 0.247288 0.226659 0.00000 -2.43299188e-01 -1.69803294e+00 8.25419374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6184 -4.3160 2.0980 4.8386 -99.4152 -74.1084 -84.7364 0.9643 8.0593 2.6156 -13.3285 11.9783 1.3503 0.9643 8.0593 2.6156 10.1279 -102.5871 24.0196 17.9120 -75.5034 45.1367 29.9139 -19.4557 7.2704 11.9623 -3507.9231 -1319.3427 -188.8063 50.4293 100.7285 115.1403 -5.5131 -28.6095 -12.2400 -841.4394 -563.4067 -277.0749 41.5269 1.9973 46.2034 0 -997.3633838 4.084E-9 4.868E-5 -9.9094423,8.905544,1.0038983,0.7169077,5.9918804,1.9446124 C01 [X(C10H11Cl1O2)] -0.2432992 -1.6980329 0.8254194 @ 0.000037424 -0.000018336 -0.000004997 0.000020216 0.000013723 -0.000002646 0.000097717 0.000055154 -0.000164832 0.000001577 0.000002780 -0.000035393 -0.000055248 0.000063347 -0.000004242 -0.000078457 0.000035178 0.000016461 0.000038846 -0.000022476 -0.000007486 0.000046870 -0.000137770 0.000004593 -0.000065102 0.000058745 0.000006269 -0.000086526 0.000106905 0.000006103 0.000111576 -0.000072295 -0.000009441 -0.000117092 -0.000086368 0.000114309 0.000016805 0.000005874 0.000004049 -0.000003581 0.000005147 0.000021029 -0.000008566 -0.000019615 0.000016992 0.000037632 -0.000004605 -0.000003895 0.000041225 -0.000012016 -0.000025186 0.000007798 0.000028327 -0.000009318 -0.000014212 -0.000006245 0.000009240 -0.000013997 -0.000017886 0.000007821 0.000021449 0.000019431 0.000035779 -0.000015298 -0.000002989 0.000017042 -0.000000315 0.000006184 0.000006535 -0.000020740 -0.000000193 0.000001214 187.55879999999996 AuxInfo=1/0/N:13,6,4,11,9,12,8,5,10,7,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s7;s1s8;s9s10;s3s6;s2;s4;s4;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000275451 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:13,6,4,11,9,12,8,5,10,7,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s7;s1s8;s9s10;s3s6;s2;s4;s4;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1571.inp" -scrdir="/scratch/" chk=000275451-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 000275451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000177 0.000063 0.019444 0.007530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.678225e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.3294233902 160 368 160 52 52 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 24 24 24 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 0 187.55879999999996 AuxInfo=1/0/N:13,6,4,11,9,12,8,5,10,7,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s7;s1s8;s9s10;s3s6;s2;s4;s4;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028882 0.000000 7.978981 4.891826 0.000000 5.343610 2.800998 2.891699 0.000000 4.122410 2.392349 4.395818 1.517583 0.000000 6.221338 3.141558 2.460743 1.546654 2.544448 0.000000 4.623854 1.407764 5.239233 2.561728 1.428300 3.244635 0.000000 2.797175 3.686326 5.292625 2.553158 1.412847 3.549230 2.435831 0.000000 4.110126 2.489589 6.625964 3.865914 2.475959 4.535860 1.414296 2.824323 0.000000 1.827299 4.202168 6.657605 3.846504 2.448494 4.743841 2.796586 1.409625 2.424324 0.000000 2.795560 3.765250 7.247056 4.378985 2.861417 5.166887 2.450471 2.457029 1.414702 1.403310 0.000000 7.531617 4.303008 1.254687 2.568884 3.908875 1.515777 4.643226 4.858663 5.990952 6.146880 6.646192 0.000000 6.896187 1.465404 6.159529 4.262884 3.736834 4.486688 2.459515 4.893447 2.880560 5.101493 4.294600 5.557002 0.000000 5.260850 3.870504 2.809807 1.104393 2.162750 2.176212 3.458089 2.649548 4.629549 4.051105 4.874102 2.794061 5.327081 0.000000 6.091355 2.621269 2.817296 1.104945 2.164080 2.161181 2.793207 3.336191 4.152748 4.523069 4.869759 2.793684 3.974251 1.773542 0.000000 5.850072 3.793121 3.169784 2.208241 2.800357 1.111128 3.599024 3.443318 4.688131 4.555256 5.097599 2.134877 5.096193 2.572063 3.099327 0.000000 6.606462 2.527145 3.154541 2.193036 2.800765 1.109945 2.980421 3.992035 4.235291 4.982780 5.105102 2.135034 3.684903 3.098908 2.516481 1.766040 0.000000 2.918669 4.562252 5.128207 2.759716 2.172337 3.730454 3.432467 1.094591 3.918814 2.175750 3.443046 4.826512 5.862635 2.405795 3.623226 3.513110 4.425206 0.000000 4.960665 2.773486 7.381692 4.750280 3.471407 5.296282 2.190142 3.917804 1.093553 3.410703 2.165121 6.713708 2.568226 5.600285 4.897352 5.502108 4.807161 5.012232 0.000000 2.929957 4.666169 8.338752 5.472494 3.954918 6.225908 3.444631 3.447508 2.183811 2.176037 1.093526 7.716902 4.954037 5.946003 5.943171 6.103122 6.113875 4.343880 2.497089 0.000000 8.276526 4.948656 2.063913 3.569742 4.768829 2.229434 5.377903 5.694808 6.669851 6.915014 7.356477 1.122262 6.070954 3.837996 3.838001 2.512065 2.531225 5.678264 7.321412 8.393700 0.000000 6.909563 2.134315 6.776763 4.827839 4.139176 4.844765 2.800365 5.156598 2.874524 5.180053 4.231341 6.008163 1.107334 5.899925 4.747972 5.254886 3.957463 6.169040 2.348736 4.753117 6.386553 0.000000 7.897080 2.049100 6.041678 4.634433 4.439116 4.680811 3.334748 5.716512 3.952912 6.081925 5.362353 5.498862 1.099821 5.707055 4.172433 5.418329 3.792988 6.608931 3.662021 6.050842 5.925684 1.804526 0.000000 6.848560 2.131991 6.832950 4.759300 4.075775 5.270933 2.765532 5.086695 2.860105 5.123852 4.198965 6.360357 1.106937 5.742602 4.383070 5.898399 4.599210 6.087678 2.380213 4.733459 6.981922 1.810115 1.804478 0.000000 C10H11ClO2 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 0 187.55879999999996 AuxInfo=1/0/N:13,6,4,11,9,12,8,5,10,7,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s7;s1s8;s9s10;s3s6;s2;s4;s4;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9133022 0.3803846 0.2778162 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= 5460 NPrTT= 27333 LenC2= 4983 LenP2D= 16797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.90D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.140480924434 -997.128287365363 0.012193559071 -997.293245010299 -0.164957644937 -997.286007027018 0.007237983281 -997.358616134004 -0.072609106986 -997.362976552785 -0.004360418781 -997.363267092411 -0.000290539626 -997.363335058527 -0.000067966116 -997.363339194249 -0.000004135723 -997.363384049169 -0.000044854919 -997.363384242158 -0.000000192990 -997.363384210883 0.000000031275 -997.363384310782 -0.000000099898 -997.363384319291 -0.000000008509 -997.363384319460 -0.000000000169 -997.363384319515 -0.000000000055 -997.363384319501 0.000000000015 -997.363384320 17 9.934393365019e+02 -3.998952895359e+03 1.181820751147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 2.84D+02 7.37D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 8.66D+01 1.75D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 4.91D-01 9.99D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 3.59D-04 2.25D-03. 49 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 4.86D-08 1.62D-05. 5 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 2.35D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 8.95D-16 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.736 -9.811 132.424 5.409 6.186 73.124 282.596 -21.085 242.433 24.278 21.905 127.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT963.900S 2018-04-25T23:34:29.000+02:00 -100.70028 -18.80695 -18.76951 -9.99179 -9.97615 -9.96451 -9.96379 -9.92913 -9.92479 -9.92325 -9.92150 -9.91404 -9.90736 -9.17929 -7.00504 -6.99126 -6.99106 -0.98153 -0.96040 -0.81064 -0.76637 -0.73095 -0.69039 -0.68526 -0.63954 -0.61315 -0.56034 -0.53424 -0.50376 -0.48924 -0.45615 -0.44080 -0.42607 -0.42190 -0.41514 -0.40973 -0.38933 -0.38249 -0.37271 -0.35828 -0.34711 -0.33514 -0.33201 -0.32562 -0.31488 -0.30261 -0.29239 -0.26688 -0.26414 -0.23856 -0.20873 -0.19854 -0.07613 -0.05195 -0.03920 -0.01386 0.02742 0.07787 0.08612 0.08989 0.09924 0.10846 0.12247 0.13245 0.13785 0.14186 0.15490 0.15561 0.16824 0.17267 0.18168 0.19177 0.19580 0.21358 0.22586 0.23194 0.23472 0.26138 0.27191 0.27925 0.28127 0.28665 0.29317 0.30590 0.32081 0.33727 0.34714 0.35595 0.35863 0.36426 0.36963 0.38412 0.39862 0.40012 0.41384 0.42326 0.42795 0.43326 0.45348 0.49181 0.49676 0.51362 0.51858 0.52670 0.55853 0.58388 0.59718 0.61578 0.62750 0.65873 0.66024 0.69756 0.70826 0.73850 0.75676 0.77495 0.79000 0.80500 0.82550 0.85411 0.87809 0.88847 0.90895 0.95197 0.96781 0.98999 1.02611 1.03398 1.04315 1.06135 1.07392 1.08456 1.10096 1.14036 1.17747 1.22584 1.24066 1.25256 1.31327 1.41637 1.46468 1.61262 1.77528 5.87842 5.91017 5.91265 8.81610 22.28151 22.42723 22.50095 22.50923 22.56967 22.60485 22.65578 22.66611 22.69083 22.77389 41.49038 41.54782 217.71856 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 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.070220 -0.278033 -0.197334 -0.525961 0.410341 -0.458958 0.176235 -0.393066 -0.347665 -0.108904 -0.231391 -0.056652 -0.537207 0.228668 0.245080 0.241850 0.270652 0.265815 0.243697 0.253826 0.174220 0.221047 0.247290 0.226672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.070220 -0.278033 -0.197334 -0.052212 0.410341 0.053543 0.176235 -0.127251 -0.103969 -0.108904 0.022435 0.117567 0.157802 0.00000 -1.40300846e-02 1.68235961e+00 8.90832473e-01 1.63736230e+02 -9.81095326e+00 1.32424298e+02 5.40921351e+00 6.18635029e+00 7.31236781e+01 -9.2997 -0.0023 -0.0021 -0.0016 2.7567 4.8321 32.5125 59.6917 76.3552 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 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 32.4789 59.6796 76.3431 89.7881 139.3859 157.4174 170.9202 201.2032 227.5661 235.0766 262.2065 315.9684 357.6861 372.2895 455.3003 497.1886 535.4202 578.5571 617.8599 665.5265 679.0586 724.4892 750.3880 801.0914 841.5331 868.5753 886.4741 907.3594 923.5793 985.8129 1025.7553 1071.1478 1087.1344 1112.1011 1122.1102 1151.2397 1160.5807 1192.5860 1232.3693 1254.6572 1265.8908 1283.0935 1345.7758 1372.9232 1379.7556 1404.1719 1425.5045 1436.3183 1460.8131 1468.2988 1469.9266 1482.8156 1587.6211 1599.3154 1643.0760 2854.0786 2963.0439 2966.2730 3010.0884 3014.1759 3052.4716 3074.6717 3126.3388 3155.3925 3157.4817 3177.8910 8.2901 3.3679 3.4639 4.1618 4.8423 7.3310 1.7300 4.7342 2.7863 1.4829 2.6895 4.9718 4.9047 5.5087 3.3904 3.8644 3.9173 4.8906 6.8735 1.3945 3.2250 3.7979 4.5138 1.5014 1.3455 2.5576 2.5960 2.1660 1.3643 8.7317 1.8273 2.8146 1.9923 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