Gaussian 09 GINC-KIMIK2023 CBGUSER 000185751 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.4861999999998 0 1 AuxInfo=1/0/N:9,13,8,15,16,6,17,10,11,14,12,7,3,1,2,5,4/E:(4,5)(8,9)(14,15)/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:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s7;s4s8;s9;s5s12s13;s10;s11;s3s15s16;s8;s9;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31956.inp" -scrdir="/scratch/" chk=000185751.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 000185751 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R25 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 15 15 16 16 10 11 17 12 23 14 24 7 8 9 10 11 12 18 13 19 15 16 14 14 20 17 21 17 22 1.7167 1.7167 1.7199 1.3691 0.9998 1.3801 0.9879 1.4782 1.4058 1.3999 1.4047 1.4047 1.3947 1.0898 1.4016 1.0894 1.3973 1.3973 1.4208 1.3921 1.0869 1.3972 1.092 1.3972 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 7 7 8 6 6 10 6 6 12 6 6 13 1 1 7 2 2 7 4 4 8 9 9 14 5 5 12 10 10 17 11 11 17 3 3 15 4 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 23 24 8 9 9 10 11 11 12 18 18 13 19 19 7 15 15 7 16 16 8 14 14 14 20 20 12 13 13 17 21 21 17 22 22 15 16 16 110.7638 111.5275 119.144 119.8381 121.0179 121.2398 121.2395 117.5205 118.7664 121.5084 119.7252 120.4112 120.0409 119.5479 119.1662 118.7 122.1338 119.1664 118.6997 122.1339 117.5674 122.3983 120.0343 118.8655 120.2061 120.9284 114.3723 124.723 120.9047 118.0398 120.9155 121.0447 118.0397 120.9157 121.0446 118.9338 118.9339 122.1323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 18 18 6 6 19 19 1 1 7 7 2 2 7 7 4 4 8 8 9 9 20 20 10 10 21 21 11 11 22 22 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 12 12 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 8 14 12 13 10 11 10 11 12 18 12 18 13 19 13 19 1 15 1 15 2 16 2 16 4 14 4 14 14 20 14 20 17 21 17 21 17 22 17 22 5 13 5 13 5 12 5 12 3 16 3 16 3 15 3 15 -180.0 0.0003 179.9992 -0.0011 -89.8925 89.9955 90.1074 -90.0045 -179.9991 0.0017 0.001 -179.9983 179.9992 -0.0009 -0.0009 179.999 -0.203 179.8474 179.9049 -0.0447 0.2017 -179.8492 -179.9062 0.0429 -180.0 -0.0002 -0.0007 179.9991 -0.0001 179.9996 -180.0 -0.0003 -179.9344 0.1399 0.0154 -179.9103 179.9375 -0.1362 -0.0118 179.9145 -0.0012 179.9991 179.999 -0.0007 -179.9988 0.0009 0.0015 -179.9988 179.991 0.0179 -0.0834 179.9435 -179.9928 -0.0197 0.081 -179.9459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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= 8256 NPrTT= 40845 LenC2= 7048 LenP2D= 22630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.74D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01054 0.01709 0.01745 0.01942 0.01955 0.02017 0.02018 0.02040 0.02062 0.02070 0.02078 0.02078 0.02092 0.02101 0.02103 0.02124 0.02125 0.02125 0.02125 0.02125 0.02140 0.13910 0.16000 0.16000 0.16000 0.16005 0.16034 0.16083 0.17856 0.22427 0.23516 0.23560 0.24402 0.24672 0.25000 0.25000 0.25000 0.25000 0.25005 0.25045 0.25271 0.28654 0.33697 0.33951 0.34584 0.34626 0.34848 0.34886 0.34953 0.35188 0.40367 0.41734 0.41823 0.42010 0.44090 0.45136 0.45316 0.45783 0.46059 0.46077 0.46444 0.48180 0.48766 0.49505 0.49965 0.52316 RFO step: Lambda=-5.62955675D-06. 1 2 0.00098030 0.00000054 0.00000046 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.43549 3.43550 3.43523 2.64167 1.87824 2.67308 1.86438 2.83291 2.67738 2.67597 2.68368 2.68368 2.65616 2.06704 2.67237 2.06768 2.66355 2.66355 2.68493 2.65702 2.07350 2.65782 2.06409 2.65782 2.06409 1.90160 1.95776 2.09161 2.09822 2.09336 2.13556 2.13557 2.01205 2.09392 2.11961 2.06965 2.09847 2.09468 2.09003 2.08308 2.04271 2.15740 2.08308 2.04270 2.15740 2.09578 2.09745 2.08996 2.08469 2.09673 2.10177 1.98571 2.19152 2.10596 2.05471 2.11041 2.11806 2.05471 2.11041 2.11807 2.07655 2.07654 2.13010 3.14155 -0.00004 3.14157 -0.00003 -1.56844 1.57097 1.57310 -1.57067 3.14153 -0.00007 -0.00001 3.14157 -3.14153 0.00007 0.00002 -3.14157 -0.00149 3.14081 -3.14105 0.00125 0.00140 -3.14081 3.14096 -0.00125 3.14159 -0.00001 0.00001 -3.14159 0.00000 -3.14158 3.14159 0.00001 -3.14157 0.00073 -0.00067 -3.14155 -3.14153 -0.00071 0.00066 3.14148 0.00001 -3.14157 -3.14158 0.00002 3.14158 -0.00002 -0.00003 3.14156 3.14107 0.00000 -0.00124 3.14087 -3.14106 0.00001 0.00131 -3.14081 -0.00008 -0.00008 -0.00032 -0.00107 -0.00033 -0.00050 0.00004 -0.00039 0.00004 -0.00025 -0.00001 -0.00001 -0.00011 -0.00008 0.00005 -0.00004 -0.00001 -0.00001 0.00011 -0.00016 -0.00015 -0.00004 -0.00015 -0.00004 -0.00015 -0.00054 -0.00011 -0.00004 -0.00011 0.00015 0.00011 0.00011 -0.00023 -0.00023 0.00003 0.00020 0.00004 -0.00005 0.00001 -0.00017 -0.00006 0.00023 -0.00017 -0.00006 0.00023 -0.00044 0.00030 0.00013 -0.00008 0.00001 0.00008 0.00020 -0.00018 -0.00002 -0.00024 0.00015 0.00009 -0.00024 0.00015 0.00009 -0.00013 -0.00013 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 0.00032 0.00026 0.00009 0.00008 0.00006 0.00002 -0.00009 -0.00003 -0.00003 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00011 -0.00002 0.00000 -0.00003 0.00004 0.00009 0.00009 -0.00018 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00009 -0.00010 0.00019 -0.00009 -0.00010 0.00019 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00018 0.00007 0.00010 -0.00018 0.00007 0.00010 -0.00008 -0.00008 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00071 -0.00201 -0.00065 -0.00093 0.00009 -0.00108 0.00015 -0.00058 0.00007 0.00007 -0.00013 -0.00025 0.00017 -0.00011 0.00005 0.00005 0.00027 -0.00030 -0.00041 -0.00003 -0.00047 -0.00003 -0.00047 -0.00317 -0.00054 -0.00013 -0.00044 0.00058 0.00049 0.00049 -0.00098 -0.00092 -0.00009 0.00101 0.00015 -0.00030 0.00014 -0.00067 -0.00030 0.00098 -0.00067 -0.00030 0.00098 -0.00169 0.00110 0.00059 -0.00034 -0.00004 0.00037 0.00076 -0.00070 -0.00006 -0.00103 0.00072 0.00031 -0.00103 0.00072 0.00030 -0.00054 -0.00054 0.00107 0.00000 0.00000 0.00000 0.00000 0.00016 0.00019 0.00017 0.00019 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00020 -0.00007 -0.00023 -0.00009 0.00017 0.00007 0.00019 0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00015 0.00028 0.00002 0.00016 -0.00012 -0.00025 -0.00002 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00011 0.00007 -0.00003 -0.00007 -0.00011 -0.00007 0.00003 0.00007 0.00038 0.00038 -0.00045 -0.00193 -0.00057 -0.00087 0.00011 -0.00116 0.00011 -0.00061 0.00002 0.00002 -0.00015 -0.00026 0.00016 -0.00012 0.00001 0.00001 0.00024 -0.00033 -0.00043 -0.00006 -0.00050 -0.00006 -0.00050 -0.00306 -0.00056 -0.00013 -0.00048 0.00061 0.00058 0.00058 -0.00115 -0.00095 -0.00008 0.00103 0.00015 -0.00031 0.00016 -0.00076 -0.00040 0.00116 -0.00076 -0.00040 0.00116 -0.00166 0.00108 0.00058 -0.00037 -0.00003 0.00040 0.00073 -0.00071 -0.00002 -0.00120 0.00079 0.00041 -0.00120 0.00079 0.00041 -0.00062 -0.00062 0.00124 0.00000 0.00000 0.00000 0.00000 0.00017 0.00019 0.00017 0.00020 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00020 -0.00007 -0.00023 -0.00009 0.00017 0.00007 0.00020 0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00015 0.00028 0.00002 0.00015 -0.00012 -0.00025 -0.00002 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00010 0.00006 -0.00003 -0.00007 -0.00010 -0.00006 0.00003 0.00007 3.43587 3.43587 3.43478 2.63975 1.87766 2.67221 1.86449 2.83175 2.67749 2.67536 2.68370 2.68370 2.65602 2.06678 2.67253 2.06756 2.66356 2.66356 2.68518 2.65668 2.07307 2.65776 2.06359 2.65775 2.06359 1.89854 1.95720 2.09147 2.09774 2.09397 2.13614 2.13615 2.01090 2.09297 2.11953 2.07068 2.09862 2.09437 2.09019 2.08231 2.04231 2.15856 2.08231 2.04231 2.15856 2.09411 2.09853 2.09055 2.08432 2.09670 2.10217 1.98643 2.19081 2.10594 2.05351 2.11120 2.11847 2.05350 2.11120 2.11848 2.07593 2.07592 2.13133 3.14154 -0.00004 3.14156 -0.00004 -1.56828 1.57116 1.57328 -1.57047 3.14154 -0.00006 -0.00001 3.14157 -3.14153 0.00006 0.00002 -3.14157 -0.00169 3.14074 -3.14128 0.00116 0.00157 -3.14074 3.14115 -0.00116 3.14159 -0.00001 0.00000 3.14159 -0.00001 -3.14158 3.14159 0.00001 -3.14142 0.00102 -0.00065 -3.14140 3.14154 -0.00097 0.00064 3.14133 0.00001 -3.14157 -3.14158 0.00002 3.14159 -0.00001 -0.00002 3.14156 3.14117 0.00006 -0.00127 3.14080 -3.14117 -0.00006 0.00134 -3.14073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001071 0.000167 0.005128 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.053519e-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 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 15 15 16 16 10 11 17 12 23 14 24 7 8 9 10 11 12 18 13 19 15 16 14 14 20 17 21 17 22 1.818 1.818 1.8178 1.3979 0.9939 1.4145 0.9866 1.4991 1.4168 1.4161 1.4201 1.4201 1.4056 1.0938 1.4142 1.0942 1.4095 1.4095 1.4208 1.406 1.0972 1.4065 1.0923 1.4065 1.0923 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 12 14 7 7 8 6 6 10 6 6 12 6 6 13 1 1 7 2 2 7 4 4 8 9 9 14 5 5 12 10 10 17 11 11 17 3 3 15 4 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 23 24 8 9 9 10 11 11 12 18 18 13 19 19 7 15 15 7 16 16 8 14 14 14 20 20 12 13 13 17 21 21 17 22 22 15 16 16 108.9538 112.1716 119.8403 120.219 119.9407 122.3585 122.3592 115.2823 119.9728 121.4447 118.5825 120.2336 120.0162 119.7501 119.3516 117.0387 123.6097 119.3516 117.0384 123.61 120.0791 120.1748 119.7461 119.444 120.1335 120.4225 113.7726 125.5646 120.6628 117.7263 120.9176 121.356 117.7261 120.9176 121.3563 118.9774 118.977 122.0456 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 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 23 23 24 24 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 18 18 6 6 19 19 1 1 7 7 2 2 7 7 4 4 8 8 9 9 20 20 10 10 21 21 11 11 22 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 12 12 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 8 14 12 13 10 11 10 11 12 18 12 18 13 19 13 19 1 15 1 15 2 16 2 16 4 14 4 14 14 20 14 20 17 21 17 21 17 22 17 22 5 13 5 13 5 12 5 12 3 16 3 16 3 15 3 179.9975 -0.0023 179.9985 -0.002 -89.8652 90.0101 90.1321 -89.9926 179.9965 -0.004 -0.0008 179.9987 -179.9963 0.0039 0.001 -179.9988 -0.0853 179.9552 -179.9688 0.0717 0.08 -179.955 179.9635 -0.0715 179.9998 -0.0004 0.0003 180.0001 -0.0001 -179.9992 179.9997 0.0007 -179.9988 0.042 -0.0384 -179.9977 180.0037 -0.0408 0.0379 179.9934 0.0007 -179.9989 -179.9991 0.0013 179.9994 -0.0011 -0.0015 179.998 179.9699 -0.0002 -0.0711 179.9589 -179.9697 0.0004 0.075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.4861999999998 AuxInfo=1/0/N:9,13,8,15,16,6,17,10,11,14,12,7,3,1,2,5,4/E:(4,5)(8,9)(14,15)/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:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s7;s4s8;s9;s5s12s13;s10;s11;s3s15s16;s8;s9;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.387596 0.000000 5.366036 5.366037 0.000000 5.458831 5.460941 9.049830 0.000000 6.139205 6.139215 10.156843 2.725719 0.000000 3.017165 3.017162 5.999817 3.646786 4.158012 0.000000 2.696437 2.696441 4.521593 4.850610 5.635849 1.478227 0.000000 3.597369 3.599004 6.794538 2.363681 3.647064 1.405825 2.487090 0.000000 3.599389 3.597764 6.807310 4.167207 3.705179 1.399937 2.490837 2.442228 0.000000 1.716715 3.986038 3.978688 5.622187 6.476549 2.512406 1.404711 3.362241 3.369220 0.000000 3.986034 1.716717 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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AuxInfo=1/0/N:9,13,8,15,16,6,17,10,11,14,12,7,3,1,2,5,4/E:(4,5)(8,9)(14,15)/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:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s7;s4s8;s9;s5s12s13;s10;s11;s3s15s16;s8;s9;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.600929 0.000000 5.531296 5.531286 0.000000 5.610921 5.614036 9.301792 0.000000 6.282883 6.283298 10.393481 2.695034 0.000000 3.129832 3.129851 6.167574 3.722591 4.227547 0.000000 2.802301 2.802305 4.668464 4.952291 5.725954 1.499111 0.000000 3.709900 3.712218 6.981026 2.428867 3.681325 1.416809 2.523563 0.000000 3.715275 3.713100 6.988794 4.223699 3.771472 1.416063 2.527735 2.452606 0.000000 1.817982 4.091818 4.088336 5.751186 6.595703 2.557936 1.420144 3.424737 3.431523 0.000000 4.091815 1.817986 4.088328 5.752514 6.595874 2.557945 1.420144 3.425835 3.430492 2.399226 0.000000 4.653732 4.655682 8.368880 1.397913 2.374848 2.443932 3.814191 1.405580 2.825799 4.695213 4.696057 0.000000 4.666066 4.664439 8.384725 3.730268 2.508261 2.453924 3.826998 2.835271 1.414159 4.709712 4.709006 2.456259 0.000000 5.061214 5.061417 8.985926 2.443256 1.414533 2.818352 4.317463 2.444597 2.435490 5.217295 5.217379 1.420806 1.406032 0.000000 2.760696 4.626449 2.785672 7.029495 7.989840 3.869191 2.493885 4.705407 4.713176 1.409490 2.809020 6.034765 6.050256 6.602329 0.000000 4.626452 2.760694 2.785665 7.030608 7.989985 3.869199 2.493888 4.706226 4.712408 2.809026 1.409490 6.035439 6.049694 6.602398 2.460772 0.000000 4.069107 4.069104 1.817846 7.562802 8.575865 4.349728 2.850618 5.201323 5.208862 2.410268 2.410263 6.576241 6.591750 7.168080 1.406457 1.406456 0.000000 3.885878 3.889704 6.712647 2.641299 4.529570 2.195621 2.757917 1.093832 3.453330 3.487464 3.489329 2.154819 3.928873 3.428010 4.592540 4.593991 5.028925 0.000000 3.878205 3.874390 6.700463 5.317868 4.674130 2.180049 2.740113 3.444286 1.094169 3.474737 3.472874 3.919966 2.175472 3.426554 4.580773 4.579327 5.015908 4.361735 0.000000 5.402636 5.400048 9.108822 4.618445 2.791869 3.448360 4.708096 3.932520 2.182142 5.526655 5.525547 3.452177 1.097249 2.177915 6.820685 6.819767 7.356334 5.026101 2.507944 0.000000 2.879137 5.718708 2.930233 7.741720 8.712027 4.739786 3.477571 5.512944 5.521315 2.182147 3.901266 6.796300 6.812149 7.357492 1.092269 3.452456 2.184020 5.363836 5.354562 7.544603 0.000000 5.718711 2.879130 2.930226 7.743486 8.712257 4.739794 3.477573 5.514165 5.520165 3.901271 2.182146 6.797344 6.811272 7.357597 3.452458 1.092269 2.184021 5.366007 5.352393 7.543146 4.358960 0.000000 6.304961 6.307618 10.203015 0.993919 2.148940 4.404490 5.743896 3.245212 4.639708 6.559521 6.560636 1.960768 3.852593 2.451899 7.881315 7.882266 8.439594 3.605220 5.715497 4.563270 8.584355 8.585880 0.000000 6.741567 6.741129 10.883748 3.680329 0.986589 4.746886 6.232870 4.437285 4.011513 7.090884 7.090699 3.235582 2.614776 2.006883 8.481383 8.481225 9.070667 5.367739 4.751104 2.485209 9.192649 9.192392 3.107759 0.000000 0.6316947 0.1855171 0.1588241 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= 196 196 196 196 196 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 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= 40845 LenC2= 6991 LenP2D= 22345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.63D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 193 195 196 196 196 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1990.73351642881 -1990.79534452004 -0.061828091224 -1991.00107575292 -0.205731232886 -1990.99098916893 0.010086583991 -1991.03290323492 -0.041914065990 -1991.04157791550 -0.008674680575 -1991.04187067447 -0.000292758970 -1991.04192727367 -0.000056599201 -1991.04202550663 -0.000098232966 -1991.04202544689 0.000000059741 -1991.04202584241 -0.000000395514 -1991.04202613561 -0.000000293200 -1991.04202616866 -0.000000033052 -1991.04202617068 -0.000000002023 -1991.04202617080 -0.000000000118 -1991.04202617078 0.000000000020 -1991.04202617081 -0.000000000030 -1991.04202617 17 1.985271186306e+03 -7.666797217624e+03 2.209817047073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.33070338e-01 2.58290084e-03 1.01097093e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.021104015 -0.042263993 0.001720984 -0.021095578 0.042273131 0.001575523 0.046682340 -0.000010228 -0.003631066 -0.024184711 -0.000035439 -0.014437648 -0.024706100 0.000004638 0.001525416 0.003501500 -0.000007288 -0.003082752 -0.003024158 -0.000000571 0.000924473 0.002025785 0.000006928 0.003333145 0.002565397 0.000023163 0.008826409 0.016822545 0.026998812 -0.001440598 0.016821426 -0.027005620 -0.001339082 0.007363606 0.000021308 0.008478943 0.002272993 0.000003873 0.002010180 0.010977777 -0.000024007 -0.009212980 0.004055013 -0.005685028 -0.000325669 0.004056978 0.005682181 -0.000342518 -0.027205732 0.000006444 0.002077420 -0.000166175 -0.000004186 -0.002347522 0.002459353 0.000006491 0.002433384 -0.003654713 0.000016148 0.005940280 0.000429149 -0.000386625 0.000000430 0.000428659 0.000386882 -0.000004086 0.006389804 -0.000001588 -0.000504976 -0.001711143 -0.000005427 -0.002177689 0.046682340 0.012652196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1991.05872363907 -1991.05879096046 -0.000067321396 -1991.05877507882 0.000015881638 -1991.05881494767 -0.000039868851 -1991.05881692940 -0.000001981726 -1991.05881702191 -0.000000092508 -1991.05881703286 -0.000000010950 -1991.05881703358 -0.000000000719 -1991.05881703374 -0.000000000158 -1991.05881703378 -0.000000000049 -1991.05881703 10 1.984239708417e+03 -7.601622165889e+03 2.177760901717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720637 -100.717456 -100.717453 -18.816694 -18.792851 -9.992955 -9.992926 -9.992916 -9.980498 -9.974371 -9.956507 -9.944488 -9.944475 -9.931207 -9.923994 -9.916406 -9.914347 -9.199580 -9.196381 -9.196366 -7.025564 -7.022382 -7.022380 -7.011522 -7.011120 -7.008492 -7.008489 -7.007717 -7.007714 -0.996483 -0.966697 -0.851044 -0.809529 -0.804953 -0.787438 -0.752656 -0.718695 -0.690193 -0.688621 -0.667632 -0.596738 -0.569612 -0.567944 -0.554986 -0.514732 -0.503261 -0.468396 -0.468099 -0.440571 -0.430061 -0.421486 -0.410014 -0.403500 -0.386345 -0.385987 -0.383091 -0.361722 -0.359611 -0.345480 -0.327295 -0.326820 -0.324708 -0.320046 -0.306371 -0.297948 -0.286506 -0.284146 -0.274940 -0.273776 -0.238452 -0.237383 -0.224356 -0.195468 -0.071583 -0.069716 -0.062580 -0.044142 -0.035076 -0.007326 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8.856677 22.207300 22.386974 22.495879 22.541347 22.552187 22.587039 22.630074 22.641132 22.663355 22.683731 22.757734 22.774339 41.493951 41.521884 217.623737 217.767265 217.768286 137.016883 137.016845 137.016850 29.117348 29.116951 15.956484 15.954895 15.956071 15.955906 15.955698 15.953656 15.953029 15.954373 15.954724 15.954928 15.955044 15.953738 21.398182 21.398292 21.398250 20.478888 20.478901 20.478907 20.497761 20.497854 20.497522 20.497551 20.498115 20.498115 2.507405 2.672609 1.781675 2.373316 2.537576 1.771327 2.727295 1.929817 2.110281 1.720128 1.986978 1.733191 1.676632 1.862921 1.823601 1.518545 1.607477 1.368289 1.634494 1.691279 1.816217 1.646954 1.641986 1.262282 1.332876 1.518535 1.639748 1.810704 1.834161 1.803926 1.734735 1.941091 1.869932 1.949486 2.064696 1.595896 2.329881 2.406530 2.272067 2.346421 1.777896 1.794028 1.492622 1.840585 1.582812 1.684502 2.791438 1.566919 1.706882 2.791015 2.748360 1.574619 1.804226 1.832697 1.494094 1.937437 1.580366 1.167497 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57.406999 57.400891 57.395993 57.392738 57.396995 57.382403 57.387499 105.845798 105.845046 561.843918 562.001423 562.000861 1.984239708417D+03 PT790.400S 2017-10-10T10:26:27.000+02:00 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 Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H 0.029073 0.029065 0.007383 -0.426260 -0.468640 0.307208 0.515332 -0.449174 -0.350346 -0.313617 -0.313630 0.189727 -0.346866 0.140222 -0.242004 -0.242006 -0.127575 0.272731 0.244874 0.227888 0.279560 0.279560 0.383354 0.374140 0.00000 -9.99295 -9.99293 -9.99292 -9.98050 -9.97437 -9.95651 -9.94449 -9.94447 -9.93121 -9.92399 -9.91641 -9.91435 -9.19958 -9.19638 -9.19637 -7.02556 -7.02238 -7.02238 -7.01152 -7.01112 -7.00849 -7.00849 -7.00772 -7.00771 -0.99648 -0.96670 -0.85104 -0.80953 -0.80495 -0.78744 -0.75266 -0.71870 -0.69019 -0.68862 -0.66763 -0.59674 -0.56961 -0.56794 -0.55499 -0.51473 -0.50326 -0.46840 -0.46810 -0.44057 -0.43006 -0.42149 -0.41001 -0.40350 -0.38634 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207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72064 -100.71746 -100.71745 -18.81669 -18.79285 -9.99295 -9.99293 -9.99292 -9.98050 -9.97437 -9.95651 -9.94449 -9.94447 -9.93121 -9.92399 -9.91641 -9.91435 -9.19958 -9.19638 -9.19637 -7.02556 -7.02238 -7.02238 -7.01152 -7.01112 -7.00849 -7.00849 -7.00772 -7.00771 -0.99648 -0.96670 -0.85104 -0.80953 -0.80495 -0.78744 -0.75266 -0.71870 -0.69019 -0.68862 -0.66763 -0.59674 -0.56961 -0.56794 -0.55499 -0.51473 -0.50326 -0.46840 -0.46810 -0.44057 -0.43006 -0.42149 -0.41001 -0.40350 -0.38634 -0.38599 -0.38309 -0.36172 -0.35961 -0.34548 -0.32729 -0.32682 -0.32471 -0.32005 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74384 1.22400 0.97489 1.00980 1.09245 0.92960 1.79907 1.78594 1.80225 0.22736 0.22857 0.22761 0.87898 0.71018 0.91392 0.87069 0.63648 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-0.01370 0.20289 -0.00617 1.17432 0.81415 0.74520 0.52376 0.91705 0.80634 0.91214 0.06506 0.27147 0.09383 1.17438 0.81401 0.76597 0.33155 0.74047 0.85341 0.95580 -0.00599 0.22192 0.01346 1.17434 0.81404 0.75035 0.51322 0.89860 0.93871 0.79338 0.02475 0.10854 0.21504 1.17434 0.81404 0.75035 0.51322 0.89862 0.93868 0.79339 0.02481 0.10843 0.21509 1.17449 0.81400 0.74941 0.66292 0.75958 0.95164 0.82541 -0.05039 -0.04744 0.24779 0.50983 0.22247 0.51436 0.24227 0.51236 0.26373 0.50612 0.20789 0.50612 0.20789 0.47216 0.14237 0.47843 0.14654 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 Cl Cl O O C C C C C C C C C C C C H H H H H H H -0.019283 -0.019295 -0.031653 -0.434639 -0.485527 0.334151 0.470975 -0.447941 -0.353830 -0.270220 -0.270232 0.197689 -0.323324 0.135019 -0.230966 -0.230967 -0.087414 0.267706 0.243364 0.223908 0.285988 0.285988 0.385471 0.375033 0.00000 -8.74233157e-01 2.87510382e-03 1.09822888e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2221 0.0073 2.7914 3.5679 -102.2956 -121.4104 -115.4404 -0.0304 -11.4918 0.0179 10.7532 -8.3616 -2.3916 -0.0304 -11.4918 0.0179 -287.3836 -0.0252 21.1272 -30.9226 0.1308 46.6980 -69.2686 0.0774 -3.6739 -0.0858 -5720.7676 -1495.6320 -547.8193 -0.3820 -152.4245 0.0917 0.3273 -29.7911 0.5925 -1250.6582 -1047.4875 -361.6565 0.3689 14.2353 -0.1750 0 -1991.058817 9.367E-9 2.476E-4 7.9947644,-6.2166614,-1.778103,-0.0225677,-8.5438683,0.0133055 C01 [X(C12H7Cl3O2)] -0.8742332 0.0028751 1.0982289 @ 0.000008378 0.000082793 0.000003846 0.000008218 -0.000082858 0.000003466 -0.000323580 -0.000000040 0.000017312 0.000607802 0.000001415 0.000421957 0.000455490 0.000000469 0.000058234 0.000100397 0.000000274 0.000271533 -0.000846723 0.000000630 0.000082406 -0.000063747 -0.000002913 -0.000600458 0.000215523 0.000001337 -0.000199644 0.000235094 0.000321395 -0.000027168 0.000235619 -0.000321733 -0.000021330 -0.000802995 -0.000000823 -0.000331731 -0.000323473 0.000000396 0.000100655 -0.000368413 0.000000095 0.000049380 0.000281318 -0.000490223 -0.000016163 0.000281262 0.000490099 -0.000017797 -0.000176530 -0.000000180 0.000011661 0.000040474 0.000000084 0.000108521 0.000002111 -0.000000278 -0.000048563 0.000095587 -0.000000552 -0.000113799 -0.000047935 0.000143361 -0.000007115 -0.000047765 -0.000143576 -0.000006201 0.000392503 0.000000626 0.000196883 0.000041387 0.000000200 0.000064114 282.4861999999998 AuxInfo=1/0/N:9,13,8,15,16,6,17,10,11,14,12,7,3,1,2,5,4/E:(4,5)(8,9)(14,15)/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:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s7;s4s8;s9;s5s12s13;s10;s11;s3s15s16;s8;s9;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000185751 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H7Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.4861999999998 0 1 AuxInfo=1/0/N:9,13,8,15,16,6,17,10,11,14,12,7,3,1,2,5,4/E:(4,5)(8,9)(14,15)/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:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s7;s4s8;s9;s5s12s13;s10;s11;s3s15s16;s8;s9;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25078.inp" -scrdir="/scratch/" chk=000185751-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 000185751 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000842 0.000248 0.005270 0.002051 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.275401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.5626810798 208 472 208 73 73 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 0 282.4861999999998 AuxInfo=1/0/N:9,13,8,15,16,6,17,10,11,14,12,7,3,1,2,5,4/E:(4,5)(8,9)(14,15)/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:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s7;s4s8;s9;s5s12s13;s10;s11;s3s15s16;s8;s9;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.600929 0.000000 5.531296 5.531287 0.000000 5.610921 5.614035 9.301792 0.000000 6.282883 6.283298 10.393482 2.695035 0.000000 3.129832 3.129852 6.167575 3.722591 4.227547 0.000000 2.802302 2.802306 4.668463 4.952291 5.725955 1.499111 0.000000 3.709900 3.712218 6.981026 2.428867 3.681325 1.416809 2.523563 0.000000 3.715276 3.713101 6.988794 4.223699 3.771472 1.416063 2.527735 2.452606 0.000000 1.817983 4.091818 4.088335 5.751186 6.595704 2.557936 1.420143 3.424737 3.431524 0.000000 4.091815 1.817987 4.088328 5.752514 6.595874 2.557945 1.420144 3.425834 3.430492 2.399226 0.000000 4.653732 4.655682 8.368881 1.397913 2.374848 2.443932 3.814192 1.405581 2.825799 4.695213 4.696057 0.000000 4.666067 4.664439 8.384726 3.730267 2.508261 2.453924 3.826999 2.835270 1.414159 4.709713 4.709006 2.456258 0.000000 5.061214 5.061417 8.985926 2.443256 1.414533 2.818352 4.317463 2.444597 2.435490 5.217295 5.217379 1.420806 1.406031 0.000000 2.760697 4.626450 2.785672 7.029495 7.989841 3.869192 2.493884 4.705407 4.713176 1.409490 2.809020 6.034765 6.050256 6.602329 0.000000 4.626453 2.760695 2.785665 7.030609 7.989986 3.869200 2.493888 4.706226 4.712409 2.809026 1.409490 6.035439 6.049694 6.602398 2.460772 0.000000 4.069107 4.069104 1.817846 7.562801 8.575864 4.349728 2.850617 5.201322 5.208862 2.410267 2.410263 6.576241 6.591750 7.168080 1.406456 1.406456 0.000000 3.885879 3.889703 6.712647 2.641298 4.529571 2.195622 2.757917 1.093833 3.453330 3.487465 3.489328 2.154820 3.928872 3.428010 4.592540 4.593991 5.028925 0.000000 3.878205 3.874390 6.700463 5.317868 4.674129 2.180048 2.740113 3.444286 1.094169 3.474737 3.472874 3.919966 2.175472 3.426554 4.580773 4.579327 5.015908 4.361735 0.000000 5.402637 5.400049 9.108822 4.618445 2.791869 3.448360 4.708097 3.932520 2.182143 5.526656 5.525547 3.452176 1.097250 2.177914 6.820686 6.819767 7.356334 5.026101 2.507944 0.000000 2.879137 5.718709 2.930233 7.741720 8.712027 4.739786 3.477571 5.512944 5.521315 2.182147 3.901265 6.796300 6.812150 7.357492 1.092270 3.452456 2.184019 5.363836 5.354562 7.544603 0.000000 5.718710 2.879131 2.930226 7.743485 8.712256 4.739794 3.477572 5.514164 5.520165 3.901270 2.182146 6.797343 6.811272 7.357596 3.452457 1.092268 2.184021 5.366007 5.352393 7.543146 4.358960 0.000000 6.304962 6.307617 10.203015 0.993919 2.148941 4.404489 5.743895 3.245212 4.639707 6.559521 6.560636 1.960768 3.852593 2.451899 7.881315 7.882266 8.439593 3.605219 5.715496 4.563270 8.584354 8.585879 0.000000 6.741568 6.741130 10.883748 3.680330 0.986589 4.746887 6.232871 4.437286 4.011513 7.090885 7.090700 3.235582 2.614776 2.006884 8.481383 8.481226 9.070667 5.367739 4.751104 2.485208 9.192650 9.192392 3.107760 0.000000 C12H7Cl3O2 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 0 282.4861999999998 AuxInfo=1/0/N:9,13,8,15,16,6,17,10,11,14,12,7,3,1,2,5,4/E:(4,5)(8,9)(14,15)/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:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s7;s4s8;s9;s5s12s13;s10;s11;s3s15s16;s8;s9;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6316946 0.1855171 0.1588241 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= 40845 LenC2= 6991 LenP2D= 22345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.63D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 196 196 196 196 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1990.78622335019 -1990.83425367876 -0.048030328574 -1991.02057894184 -0.186325263081 -1991.01460513054 0.005973811300 -1991.04786463130 -0.033259500764 -1991.05838549728 -0.010520865972 -1991.05864515208 -0.000259654802 -1991.05870635309 -0.000061201011 -1991.05881128447 -0.000104931376 -1991.05881078036 0.000000504107 -1991.05881170510 -0.000000924738 -1991.05881187542 -0.000000170328 -1991.05881191364 -0.000000038219 -1991.05881191609 -0.000000002443 -1991.05881191621 -0.000000000121 -1991.05881191623 -0.000000000021 -1991.05881192 16 1.984239721804e+03 -7.601622077360e+03 2.177760862560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953498. IVT= 151222 IEndB= 151222 NGot= 939524096 MDV= 703135159 LenX= 703135159 LenY= 703091454 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= 21736 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809727. 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= 21736 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= 1.31D-14 1.33D-09 XBig12= 4.70D+02 1.02D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.31D-14 1.33D-09 XBig12= 7.44D+01 1.60D+00. 72 vectors produced by pass 2 Test12= 1.31D-14 1.33D-09 XBig12= 6.41D-01 1.46D-01. 72 vectors produced by pass 3 Test12= 1.31D-14 1.33D-09 XBig12= 1.44D-03 6.18D-03. 68 vectors produced by pass 4 Test12= 1.31D-14 1.33D-09 XBig12= 3.94D-07 8.20D-05. 21 vectors produced by pass 5 Test12= 1.31D-14 1.33D-09 XBig12= 8.43D-11 1.36D-06. 3 vectors produced by pass 6 Test12= 1.31D-14 1.33D-09 XBig12= 2.50D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 380 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.835 0.002 141.472 -3.968 -0.038 110.945 430.753 -0.017 273.325 -0.400 -0.133 223.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1397.100S 2017-10-10T10:32:34.000+02:00 -100.72064 -100.71745 -100.71745 -18.81669 -18.79285 -9.99295 -9.99292 -9.99291 -9.98050 -9.97437 -9.95651 -9.94449 -9.94447 -9.93121 -9.92399 -9.91641 -9.91435 -9.19958 -9.19638 -9.19636 -7.02556 -7.02238 -7.02238 -7.01152 -7.01112 -7.00849 -7.00849 -7.00772 -7.00771 -0.99648 -0.96670 -0.85104 -0.80953 -0.80495 -0.78744 -0.75266 -0.71870 -0.69019 -0.68862 -0.66763 -0.59674 -0.56961 -0.56794 -0.55499 -0.51473 -0.50326 -0.46840 -0.46810 -0.44057 -0.43006 -0.42149 -0.41001 -0.40350 -0.38635 -0.38599 -0.38309 -0.36172 -0.35961 -0.34548 -0.32729 -0.32682 -0.32471 -0.32005 -0.30637 -0.29795 -0.28651 -0.28415 -0.27494 -0.27378 -0.23845 -0.23738 -0.22436 -0.19547 -0.07158 -0.06972 -0.06258 -0.04414 -0.03508 -0.00733 -0.00262 0.00364 0.06048 0.06372 0.08782 0.09411 0.11741 0.12422 0.13393 0.14220 0.14898 0.15331 0.17332 0.18125 0.18536 0.20431 0.22351 0.23568 0.25296 0.25687 0.26503 0.26686 0.28760 0.28888 0.30709 0.31144 0.32605 0.32709 0.33069 0.33370 0.34445 0.35448 0.35709 0.36735 0.36767 0.38458 0.38848 0.39485 0.39617 0.39827 0.40665 0.41476 0.42063 0.43140 0.45061 0.45250 0.47489 0.47492 0.49170 0.49648 0.52005 0.53039 0.53988 0.55260 0.58063 0.58323 0.58759 0.60948 0.62382 0.63675 0.64592 0.64735 0.67152 0.68900 0.69868 0.70737 0.73059 0.73288 0.73918 0.74834 0.75615 0.76855 0.77236 0.80822 0.84397 0.86232 0.86598 0.87267 0.89413 0.92858 0.92898 0.95417 0.97278 0.98516 0.99778 1.01346 1.04035 1.09551 1.10027 1.12731 1.15749 1.16607 1.17608 1.19395 1.25748 1.30519 1.36242 1.44001 1.69529 1.74154 5.85746 5.87165 5.88729 5.88757 5.89076 5.89337 5.90577 5.92365 5.92409 8.73303 8.85337 8.85668 22.20730 22.38697 22.49588 22.54135 22.55219 22.58704 22.63007 22.64113 22.66336 22.68373 22.75773 22.77434 41.49395 41.52188 217.62374 217.76727 217.76829 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 Cl Cl O O C C C C C C C C C C C C H H H H H H H -0.019291 -0.019303 -0.031651 -0.434637 -0.485525 0.334128 0.470950 -0.447931 -0.353826 -0.270201 -0.270208 0.197690 -0.323330 0.135035 -0.230973 -0.230975 -0.087419 0.267709 0.243366 0.223908 0.285990 0.285991 0.385472 0.375031 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 Cl O O C C C C C C C C C C C C -0.019291 -0.019303 -0.031651 -0.049166 -0.110493 0.334128 0.470950 -0.180222 -0.110460 -0.270201 -0.270208 0.197690 -0.099422 0.135035 0.055017 0.055016 -0.087419 0.00000 8.85491862e-01 1.80356158e-03 -1.08919404e+00 2.46834527e+02 1.81782515e-03 1.41471780e+02 -3.96774134e+00 -3.83770278e-02 1.10944694e+02 -14.3764 -3.2137 -0.0031 -0.0028 -0.0014 3.5726 8.7818 35.9814 44.8436 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 -14.2531 35.9798 44.8413 111.1129 154.6726 155.1586 163.9103 175.7181 192.1854 227.4017 233.5644 275.1036 280.6757 346.3212 347.0386 365.4945 411.3512 432.7360 442.3415 477.4562 486.8518 494.9060 513.9791 550.6637 575.0236 633.0387 638.2889 718.7556 725.8076 751.4579 761.9571 772.0370 788.0077 857.2793 864.4732 881.7314 886.8919 913.1367 1008.6057 1066.9679 1081.9639 1112.9815 1141.4521 1173.7854 1177.1432 1192.3195 1254.8219 1281.2387 1305.4143 1332.8638 1363.4122 1389.0467 1422.3295 1470.3486 1505.0074 1546.2462 1581.1793 1604.2806 1630.9990 3122.1147 3162.0203 3168.4023 3185.2579 3186.8749 3524.3003 3623.4601 6.2809 15.3496 10.0539 11.8622 10.2408 7.3606 11.3435 20.5133 4.7937 4.9429 14.8824 1.1423 5.1590 32.9679 7.3028 7.6838 8.1668 3.1144 7.2236 6.7401 1.1894 4.1357 5.0688 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