Gaussian 09 GINC-KIMIK2063 CBGUSER 000291899 EM64L-G09RevD.01 10-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 210.4219999999999 0 1 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s1s6;s2s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19163.inp" -scrdir="/scratch/" chk=000291899.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 7 8 9 6 10 10 7 8 12 9 13 14 15 16 17 11 18 19 20 1.7961 1.7812 1.7863 1.4615 1.3868 1.2056 1.5352 1.527 1.1194 1.5218 1.1217 1.1083 1.1119 1.109 1.1104 1.4853 1.1026 1.1034 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 7 7 8 1 1 1 6 6 9 2 2 2 6 6 14 3 3 3 7 7 16 4 4 5 10 10 10 18 18 19 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 8 12 8 12 12 6 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 5 11 11 18 19 20 19 20 20 118.5559 103.6177 107.8106 108.5029 113.7252 111.5301 111.1903 108.731 106.6807 107.1118 112.7319 109.9996 111.3426 108.6808 108.767 108.2487 112.5752 110.5289 107.9383 108.711 107.9878 108.4197 111.909 111.6108 108.0823 121.2923 108.3035 130.4024 110.796 112.5717 110.8447 107.6431 107.0002 107.7502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 1 1 1 6 6 6 13 13 13 4 4 4 5 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 8 12 5 11 1 9 13 1 9 13 1 9 13 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 161.6295 -77.5296 42.9925 2.8234 -177.6167 53.4888 -64.5896 170.4923 -63.2702 178.6513 53.7332 170.0144 51.9359 -72.9822 179.0906 -60.3546 60.4326 -66.6217 53.9331 174.7203 60.2713 -179.1739 -58.3867 171.8708 52.6849 -68.591 -68.854 171.9602 50.6842 55.3282 -63.8577 174.8664 115.0798 -5.5156 -126.2831 -65.414 173.9906 53.2231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 4656 NPrTT= 21991 LenC2= 4218 LenP2D= 13512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.12D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00417 0.00544 0.00834 0.00939 0.01854 0.03347 0.04055 0.04254 0.04885 0.05030 0.05341 0.05524 0.05886 0.05950 0.07384 0.07673 0.07802 0.10437 0.15164 0.15339 0.16001 0.16011 0.16018 0.16051 0.16497 0.16887 0.17419 0.18270 0.20508 0.22335 0.23135 0.23590 0.24206 0.25079 0.26336 0.27228 0.27535 0.29736 0.30743 0.31156 0.31520 0.31986 0.32444 0.32619 0.32735 0.33103 0.33333 0.33405 0.33436 0.34120 0.37242 0.48154 0.91987 RFO step: Lambda=-1.02417308D-06. 1 2 3 0.00218618 0.00000298 0.00000000 0.00000627 0.00000589 0.00000589 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.61060 3.56591 3.58262 2.82174 2.67127 2.36020 2.89111 2.89723 2.09384 2.88399 2.08002 2.07563 2.07511 2.07430 2.07421 2.85358 2.08714 2.07694 2.08447 2.02689 1.87082 1.88145 1.89239 2.01806 1.89035 1.90725 1.93151 1.82726 1.81681 2.00745 1.90961 1.96015 1.90775 1.85542 1.84409 1.95836 1.93129 1.96110 1.90603 1.84326 1.85357 1.94879 1.95315 1.95261 2.13936 1.93140 2.21242 1.90489 1.94577 1.90940 1.91063 1.87078 1.92078 2.63405 -1.46598 0.59686 0.04353 -3.09601 1.14037 -0.92565 3.13244 -0.95781 -3.02383 1.03426 -3.10429 1.11288 -1.11222 3.10022 -1.12925 1.07640 -1.09057 0.96314 -3.11440 1.04696 3.10067 -0.97687 3.05049 1.01857 -1.18552 -1.10914 -3.14106 0.93804 1.09018 -0.94174 3.13736 2.00055 -0.11218 -2.24073 -1.13888 3.03156 0.90301 0.00002 -0.00026 -0.00007 0.00000 0.00014 -0.00034 -0.00003 0.00004 0.00000 -0.00002 0.00003 0.00006 0.00002 0.00002 0.00004 0.00000 0.00002 0.00001 0.00000 0.00007 0.00006 0.00008 -0.00007 -0.00021 0.00006 0.00007 -0.00008 0.00006 -0.00001 0.00000 0.00002 0.00000 0.00010 0.00001 0.00000 -0.00003 0.00000 -0.00006 0.00016 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 0.00008 -0.00012 0.00004 0.00005 -0.00002 0.00006 -0.00004 -0.00003 -0.00002 0.00009 -0.00007 0.00003 0.00000 0.00001 0.00006 0.00004 0.00001 0.00004 0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00005 -0.00006 0.00000 0.00005 -0.00005 -0.00001 0.00004 -0.00006 0.00001 -0.00003 0.00006 -0.00005 -0.00008 0.00001 -0.00001 -0.00004 0.00004 -0.00005 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00104 -0.00080 -0.00082 -0.00014 -0.00002 -0.00025 0.00024 0.00021 -0.00007 0.00059 -0.00004 0.00012 0.00003 0.00003 0.00014 -0.00004 0.00002 0.00002 0.00005 0.00058 -0.00042 0.00037 -0.00002 -0.00073 0.00036 0.00045 -0.00036 0.00081 0.00019 -0.00017 -0.00037 -0.00007 0.00059 0.00055 0.00057 -0.00035 -0.00033 -0.00093 0.00084 0.00025 0.00054 -0.00041 -0.00019 -0.00095 0.00020 -0.00034 0.00015 0.00034 0.00003 0.00034 -0.00027 -0.00011 -0.00032 0.00173 0.00081 0.00155 -0.00017 -0.00008 0.00172 0.00105 0.00153 0.00202 0.00135 0.00183 0.00166 0.00099 0.00147 -0.00009 0.00075 -0.00095 -0.00084 0.00000 -0.00170 -0.00054 0.00031 -0.00139 -0.00139 -0.00197 -0.00030 -0.00138 -0.00196 -0.00028 -0.00204 -0.00262 -0.00094 0.00000 0.00010 0.00026 0.00009 0.00019 0.00035 0.00054 -0.00092 -0.00016 -0.00003 0.00021 -0.00035 0.00013 0.00004 0.00004 -0.00069 0.00017 0.00007 0.00011 0.00011 0.00001 -0.00002 0.00006 0.00006 -0.00002 -0.00029 0.00067 0.00021 -0.00038 -0.00020 -0.00016 -0.00015 0.00018 -0.00044 -0.00017 -0.00015 0.00049 0.00003 0.00018 0.00020 0.00023 -0.00014 0.00017 -0.00059 0.00005 0.00023 0.00003 0.00010 -0.00032 -0.00006 0.00005 -0.00030 0.00025 0.00015 -0.00019 0.00029 -0.00026 0.00001 0.00000 0.00088 0.00118 0.00091 0.00005 0.00030 0.00098 0.00152 0.00117 0.00034 0.00088 0.00052 0.00081 0.00134 0.00099 -0.00062 -0.00034 -0.00110 0.00028 0.00056 -0.00021 -0.00020 0.00008 -0.00068 0.00016 -0.00021 0.00004 -0.00001 -0.00038 -0.00013 0.00058 0.00021 0.00046 -0.00321 -0.00286 -0.00294 -0.00294 -0.00260 -0.00267 -0.00050 -0.00171 -0.00097 -0.00017 0.00019 -0.00060 0.00037 0.00025 -0.00003 -0.00010 0.00013 0.00019 0.00014 0.00014 0.00015 -0.00006 0.00009 0.00008 0.00003 0.00029 0.00025 0.00059 -0.00040 -0.00093 0.00020 0.00030 -0.00019 0.00037 0.00002 -0.00030 0.00014 -0.00001 0.00077 0.00075 0.00080 -0.00048 -0.00015 -0.00150 0.00090 0.00047 0.00058 -0.00030 -0.00050 -0.00099 0.00025 -0.00065 0.00040 0.00049 -0.00016 0.00063 -0.00053 -0.00009 -0.00032 0.00261 0.00199 0.00245 -0.00012 0.00022 0.00270 0.00256 0.00270 0.00236 0.00222 0.00236 0.00246 0.00233 0.00246 -0.00072 0.00041 -0.00206 -0.00057 0.00056 -0.00191 -0.00074 0.00039 -0.00208 -0.00123 -0.00219 -0.00025 -0.00138 -0.00234 -0.00040 -0.00145 -0.00242 -0.00047 -0.00321 -0.00276 -0.00268 -0.00285 -0.00241 -0.00233 3.61011 3.56419 3.58165 2.82157 2.67145 2.35960 2.89148 2.89748 2.09381 2.88389 2.08016 2.07583 2.07525 2.07444 2.07436 2.85352 2.08722 2.07702 2.08450 2.02718 1.87106 1.88203 1.89199 2.01713 1.89054 1.90755 1.93132 1.82763 1.81683 2.00715 1.90975 1.96014 1.90852 1.85616 1.84489 1.95788 1.93115 1.95959 1.90693 1.84373 1.85415 1.94850 1.95265 1.95163 2.13961 1.93075 2.21282 1.90538 1.94561 1.91003 1.91010 1.87068 1.92046 2.63666 -1.46399 0.59932 0.04341 -3.09579 1.14307 -0.92308 3.13514 -0.95545 -3.02160 1.03662 -3.10182 1.11521 -1.10976 3.09951 -1.12884 1.07434 -1.09114 0.96370 -3.11631 1.04622 3.10106 -0.97895 3.04926 1.01638 -1.18577 -1.11052 3.13978 0.93764 1.08872 -0.94416 3.13688 1.99735 -0.11495 -2.24342 -1.14173 3.02916 0.90069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000070 0.008126 0.002187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.736759e-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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 7 8 9 6 10 10 7 8 12 9 13 14 15 16 17 11 18 19 20 1.9106 1.887 1.8958 1.4932 1.4136 1.249 1.5299 1.5332 1.108 1.5261 1.1007 1.0984 1.0981 1.0977 1.0976 1.51 1.1045 1.0991 1.1031 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 6 4 4 4 7 7 8 1 1 1 6 6 9 2 2 2 6 6 14 3 3 3 7 7 16 4 4 5 10 10 10 18 18 19 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 8 12 8 12 12 6 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 5 11 11 18 19 20 19 20 20 116.1322 107.1898 107.799 108.4258 115.6264 108.309 109.2773 110.6673 104.6943 104.0956 115.0184 109.4128 112.3082 109.3061 106.3077 105.6587 112.2058 110.655 112.3625 109.2077 105.611 106.2019 111.6576 111.9071 111.8765 122.5762 110.6612 126.7625 109.1421 111.4843 109.4008 109.4708 107.1876 110.0526 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 6 6 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 1 1 1 6 6 6 13 13 13 4 4 4 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 6 6 6 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 7 8 12 5 11 1 9 13 1 9 13 1 9 13 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 18 19 20 18 19 150.9198 -83.9945 34.1977 2.4941 -177.3886 65.3386 -53.0356 179.4753 -54.8782 -173.2524 59.2585 -177.8625 63.7634 -63.7257 177.6298 -64.7012 61.6731 -62.4852 55.1837 -178.442 59.9862 177.6552 -55.9705 174.7801 58.3596 -67.9251 -63.5488 180.0307 53.746 62.4625 -53.958 179.7573 114.6233 -6.4277 -128.3846 -65.2533 173.6957 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.4219999999999 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s1s6;s2s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.114835 0.000000 4.289489 4.766428 0.000000 2.840450 3.994192 3.890120 0.000000 5.001185 4.448702 4.899237 2.261315 0.000000 2.711775 2.692014 3.219402 1.461512 2.724045 0.000000 1.796090 3.211388 2.692701 2.355720 4.162229 1.535208 0.000000 3.184598 1.781217 4.565278 2.415182 3.099848 1.527030 2.564206 0.000000 2.666634 4.555095 1.786255 2.892158 4.635288 2.545254 1.521802 3.916949 0.000000 4.198890 4.685305 4.679634 1.386813 1.205599 2.448876 3.652306 3.090069 4.029618 0.000000 4.761528 6.052958 5.619155 2.328741 2.445549 3.710230 4.621881 4.360476 4.758264 1.485270 0.000000 3.718985 2.907025 2.776798 2.104162 2.513426 1.119412 2.207106 2.195602 2.770143 2.620657 3.999881 0.000000 2.381096 2.750129 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-0.01302 -0.03543 -0.00826 -0.10250 0.02033 -0.00541 0.03950 -0.10026 0.06589 -0.01076 0.01700 -0.00310 -0.00725 -0.00130 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 0.74382 1.22405 0.97401 1.01158 1.08264 0.92955 1.80345 1.80111 1.78392 0.22722 0.22750 0.22888 0.93310 0.90177 0.68400 0.95463 0.92556 0.55044 0.74381 1.22406 0.97374 1.01199 1.08311 0.92182 1.79329 1.79942 1.79588 0.22795 0.22758 0.22782 0.80471 0.88081 0.83698 0.74260 0.90083 0.80022 0.74382 1.22406 0.97374 1.01212 1.08302 0.92113 1.80264 1.80105 1.78486 0.22743 0.22748 0.22852 0.92106 0.90114 0.69886 0.94913 0.93563 0.56101 1.13237 0.85928 0.94969 0.88798 1.01460 1.22124 1.20181 0.16718 0.44231 0.38882 1.13245 0.85922 0.97415 0.83514 1.27866 1.05756 1.07749 0.41985 0.35089 0.21839 1.17446 0.81404 0.74592 0.52492 0.78065 0.87291 0.89376 -0.00880 -0.00871 0.12351 1.17442 0.81392 0.72313 0.74387 0.93986 0.89151 0.75257 0.18919 0.08744 0.10531 1.17431 0.81408 0.72502 0.80939 0.87939 0.86081 0.90812 0.18562 0.10732 0.21177 1.17436 0.81409 0.72820 0.77794 0.98448 0.87774 0.77179 0.29817 0.10794 0.08643 1.17459 0.81399 0.81526 0.18364 0.81896 0.77132 0.88128 0.05975 0.12318 0.05748 1.17413 0.81434 0.72608 0.71588 0.92973 0.92500 0.90866 0.19894 0.20458 0.18579 0.49929 0.20870 0.49760 0.17971 0.50259 0.21425 0.50314 0.18673 0.50488 0.20052 0.50209 0.20537 0.50228 0.24542 0.50393 0.23089 0.50278 0.24672 -1.2100 1.2877 2.5420 3.0958 -83.9617 -86.9884 -92.3887 -0.6406 -4.6913 1.4235 3.8179 0.7912 -4.6091 -0.6406 -4.6913 1.4235 -101.9123 43.3417 8.6057 -48.1398 19.6181 27.1945 -33.2750 16.3363 16.9113 3.6273 -1584.1716 -1314.1628 -824.0492 -8.0385 10.4975 19.8918 -65.8467 42.8435 -66.6414 -477.9880 -428.8285 -356.8091 4.2354 36.4596 7.0685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.4219999999999 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s1s6;s2s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.075284 0.000000 4.489058 5.133075 0.000000 3.178296 4.133102 3.770444 0.000000 5.352475 4.596827 4.511071 2.336507 0.000000 2.838059 2.797190 3.276968 1.493199 2.759279 0.000000 1.910649 3.278669 2.797691 2.433218 4.161040 1.529908 0.000000 3.238044 1.886997 4.707516 2.445357 3.239387 1.533150 2.592316 0.000000 2.731117 4.704566 1.895840 2.902004 4.580882 2.577709 1.526140 3.959409 0.000000 4.587720 4.825332 4.341792 1.413573 1.248964 2.467217 3.685529 3.167524 3.985248 0.000000 5.325720 6.235664 5.284968 2.405153 2.469353 3.789309 4.770254 4.465792 4.795903 1.510050 0.000000 3.817740 2.960854 2.830328 2.122078 2.421092 1.108011 2.152520 2.167923 2.846117 2.567100 4.010837 0.000000 2.426208 2.821384 3.024790 3.396474 4.803268 2.161382 1.100701 2.840623 2.194523 4.546930 5.756451 2.500433 0.000000 2.778483 2.435398 5.361254 2.757236 4.010896 2.197692 2.854289 1.098379 4.255146 3.671386 4.728765 3.099720 3.173395 0.000000 4.239910 2.425929 5.269504 2.709346 2.716221 2.178093 3.529863 1.098100 4.751484 2.922802 4.212081 2.484754 3.828855 1.824840 0.000000 2.883556 5.294028 2.432925 3.910843 5.676642 3.526879 2.184145 4.769479 1.097674 5.056138 5.782953 3.836185 2.524546 4.935297 5.661806 0.000000 2.982628 5.341293 2.441359 2.542075 4.342487 2.821254 2.187205 4.236642 1.097622 3.526642 4.034649 3.181764 3.112382 4.450491 4.897340 1.818659 0.000000 6.011387 6.940054 5.197739 3.099946 2.842310 4.389512 5.263125 5.276430 5.004059 2.143334 1.104466 4.403935 6.236310 5.652918 5.039414 5.970254 4.185640 0.000000 4.836958 6.452380 5.436600 2.433428 3.340261 3.926180 4.638657 4.623239 4.599909 2.168846 1.099072 4.391276 5.699944 4.659147 4.571469 5.471902 3.722696 1.799179 0.000000 6.078673 6.642660 6.282075 3.191009 2.771191 4.486551 5.621673 4.859350 5.813086 2.145591 1.103055 4.701739 6.562419 5.077249 4.391392 6.812381 5.096531 1.776679 1.804457 0.000000 0.5834218 0.5184025 0.4217905 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= 148 148 149 149 149 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 21991 LenC2= 4198 LenP2D= 13371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.39D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1763.74398330623 -1763.72083675838 0.023146547846 -1763.84528025553 -0.124443497155 -1763.83952337372 0.005756881811 -1763.92422779327 -0.084704419551 -1763.92680455095 -0.002576757676 -1763.92700857921 -0.000204028259 -1763.92704746222 -0.000038883011 -1763.92723799113 -0.000190528909 -1763.92723787591 0.000000115221 -1763.92723815678 -0.000000280875 -1763.92723827159 -0.000000114802 -1763.92723834415 -0.000000072564 -1763.92723834548 -0.000000001330 -1763.92723834552 -0.000000000036 -1763.92723834552 -0.000000000009 -1763.92723835 16 1.758981080121e+03 -6.082439739001e+03 1.607024830670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76032750e-01 5.06611337e-01 1.00008674e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004856288 -0.012984201 0.037628680 0.025254481 -0.019928787 -0.023069208 0.007410078 0.015073329 -0.035455201 0.006277487 0.007174172 0.015315206 -0.025723109 -0.016946483 -0.063120938 -0.000200418 0.001123180 -0.003810688 0.010356939 0.000295696 -0.030300987 -0.030980206 0.002854429 0.015801432 -0.003466011 0.003052099 0.033105566 0.017168864 0.013061853 0.046679887 -0.014607436 0.008821442 0.014758580 0.003970378 -0.006107988 0.005748465 -0.009609210 0.006914655 0.003888720 0.002315848 0.005343797 -0.003308723 0.007536414 0.003368700 0.000666524 -0.003417298 -0.004182860 -0.003641795 0.003723536 -0.005279239 -0.002063771 -0.001049098 0.000547289 -0.002564194 0.001670841 -0.001623790 -0.003834330 -0.001488367 -0.000577294 -0.002423227 0.063120938 0.016823794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1763.94689153488 -1763.94703572265 -0.000144187769 -1763.94703036386 0.000005358795 -1763.94703754889 -0.000007185031 -1763.94710697185 -0.000069422966 -1763.94710673965 0.000000232207 -1763.94710703266 -0.000000293010 -1763.94710720634 -0.000000173688 -1763.94710729252 -0.000000086173 -1763.94710729288 -0.000000000364 -1763.94710729291 -0.000000000033 -1763.94710729292 -0.000000000005 -1763.94710729 12 1.758264707974e+03 -6.033997593565e+03 1.583258689756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708293 -100.706295 -100.703458 -18.831217 -18.783203 -10.053503 -10.000140 -9.996473 -9.979648 -9.972393 -9.925322 -9.186865 -9.184830 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1.106281 1.116140 1.134001 1.155421 1.179947 1.201469 1.260761 1.275991 1.620110 1.699214 5.882165 5.890043 5.891228 5.893712 5.899558 5.912971 5.918545 5.921638 5.924716 8.600121 8.649011 8.730752 22.342597 22.401791 22.530754 22.577821 22.587833 22.595159 41.490848 41.497947 217.465350 217.523570 217.611150 137.017082 137.017139 137.017136 29.115721 29.117014 15.958167 15.958875 15.957911 15.957320 15.956741 15.954863 21.398484 21.398485 21.398444 20.479919 20.479875 20.479710 20.497002 20.498187 20.497369 20.498108 20.497339 20.498199 2.472242 2.788448 1.966225 2.390376 2.871458 2.146629 2.044870 2.272789 1.776519 1.761711 1.610291 1.246482 1.289265 1.675482 1.256308 1.868595 1.655059 1.322772 1.572567 1.442123 1.695593 1.455395 1.992756 1.805010 2.168188 2.374244 2.378893 2.339767 2.357235 2.328950 2.339176 2.369182 2.448668 2.710303 2.279050 2.597784 2.342035 1.943602 1.646159 1.315520 1.561211 1.262171 1.332918 1.308973 1.452637 1.486573 1.157963 1.286970 1.403071 1.552671 1.779760 1.733326 1.257515 1.459213 1.418897 1.313684 1.625202 1.622183 1.335385 1.931394 2.217133 1.851088 2.046337 2.547691 2.032977 1.876580 1.978085 2.351389 2.053681 2.668531 2.759935 2.391047 3.221785 3.062764 2.978022 2.648758 3.144317 3.234670 3.102485 3.052069 2.956388 2.969312 3.035325 3.126645 2.839348 2.917975 2.916543 2.922086 3.148846 3.077960 3.090616 2.970066 3.351511 3.304142 2.658149 2.871927 2.731748 2.669525 2.760259 3.408397 2.744703 2.965132 2.808625 2.902939 5.135446 5.228484 16.521697 16.524459 16.535156 16.521733 16.548597 16.543858 16.554481 16.535195 16.544040 34.735019 34.764916 34.788006 57.405765 57.414878 57.405475 57.388026 57.381858 57.378311 105.846661 105.846226 561.656645 561.716920 561.816663 1.758264707974D+03 PT674.800S 2018-04-10T16:14:33.000+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 Cl Cl Cl O O C C C C C C H H H H H H H H H 0.012792 0.003352 0.003313 -0.265293 -0.203820 0.087352 -0.421226 -0.675834 -0.621145 0.300556 -0.783130 0.292012 0.322689 0.283158 0.310124 0.294591 0.292537 0.252303 0.265171 0.250497 0.00000 -10.05350 -10.00014 -9.99647 -9.97965 -9.97239 -9.92532 -9.18686 -9.18483 -9.18203 -7.01261 -7.01066 -7.00795 -6.99933 -6.99859 -6.99710 -6.99661 -6.99427 -6.99373 -1.03079 -0.95574 -0.82208 -0.78808 -0.76858 -0.72583 -0.69096 -0.66493 -0.60610 -0.57285 -0.52075 -0.47804 -0.45970 -0.44795 -0.43352 -0.42107 -0.41829 -0.39625 -0.39165 -0.38032 -0.37613 -0.36541 -0.35541 -0.34570 -0.32328 -0.28976 -0.28200 -0.27490 -0.27041 -0.26937 -0.26506 -0.26475 -0.25050 -0.07600 -0.06927 -0.04786 -0.01832 0.03800 0.07627 0.09228 0.09697 0.10605 0.11480 0.12493 0.13472 0.13845 0.15145 0.15901 0.16872 0.17214 0.17604 0.21277 0.22313 0.23646 0.23996 0.24870 0.26200 0.27619 0.28913 0.32096 0.33075 0.34652 0.36975 0.37294 0.38524 0.39393 0.41949 0.43467 0.47335 0.47794 0.50977 0.56895 0.59258 0.60333 0.61065 0.63523 0.67966 0.68771 0.70069 0.70993 0.71511 0.72926 0.74596 0.76830 0.81143 0.81996 0.83215 0.84128 0.86095 0.88658 0.91716 0.98123 0.99411 1.02284 1.04222 1.05407 1.10628 1.11614 1.13400 1.15542 1.17995 1.20147 1.26076 1.27599 1.62011 1.69921 5.88216 5.89004 5.89123 5.89371 5.89956 5.91297 5.91855 5.92164 5.92472 8.60012 8.64901 8.73075 22.34260 22.40179 22.53075 22.57782 22.58783 22.59516 41.49085 41.49795 217.46535 217.52357 217.61115 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 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0.93304 1.80245 1.79951 1.78512 0.22763 0.22793 0.22922 0.91625 0.87752 0.69348 0.96921 0.91938 0.62393 0.74383 1.22403 0.97407 1.01218 1.08422 0.92785 1.79361 1.79850 1.79514 0.22834 0.22800 0.22825 0.80368 0.86480 0.82299 0.78624 0.91111 0.81779 0.74384 1.22403 0.97412 1.01220 1.08415 0.92874 1.80308 1.79839 1.78569 0.22769 0.22807 0.22900 0.92323 0.86258 0.70236 0.97702 0.91388 0.63453 1.13245 0.85922 0.95400 0.90845 1.00956 1.20911 1.18347 0.19771 0.43735 0.38799 1.13255 0.85915 0.97770 0.85919 1.25835 1.06257 1.05341 0.43050 0.37276 0.22487 1.17446 0.81404 0.74659 0.52803 0.78034 0.86685 0.89869 -0.01423 -0.00693 0.10868 1.17453 0.81392 0.72951 0.74245 0.93444 0.86760 0.73523 0.16217 0.05980 0.14570 1.17444 0.81404 0.73144 0.80487 0.86033 0.84674 0.88741 0.19272 0.10214 0.21046 1.17447 0.81406 0.73400 0.78007 0.99741 0.84192 0.74513 0.28340 0.08970 0.11469 1.17472 0.81401 0.81676 0.22246 0.80383 0.74936 0.86291 0.06397 0.13416 0.04885 1.17416 0.81435 0.72751 0.71908 0.91461 0.92223 0.91328 0.18888 0.20064 0.18512 0.50087 0.20639 0.50467 0.17689 0.50524 0.20598 0.50775 0.18949 0.50815 0.19797 0.50557 0.19404 0.50111 0.24321 0.50571 0.23736 0.50222 0.24468 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl O O C C C C C C H H H H H H H H H -0.042878 -0.044652 -0.052604 -0.279313 -0.231036 0.103485 -0.365353 -0.624581 -0.574852 0.308976 -0.759870 0.292733 0.318441 0.288775 0.302755 0.293882 0.300387 0.255673 0.256935 0.253100 0.00000 -5.16223982e-01 4.75945098e-01 1.02662291e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3121 1.2097 2.6094 3.1613 -82.2957 -88.9554 -92.9554 0.5978 -5.6218 2.2154 5.7731 -0.8865 -4.8866 0.5978 -5.6218 2.2154 -105.3623 43.5109 6.7708 -50.8271 24.0381 21.7081 -32.1315 16.5233 17.8867 2.9200 -1556.5485 -1526.8314 -799.8615 69.0021 -53.6339 82.9785 -46.9604 -13.3218 -44.2094 -509.8900 -430.9820 -380.8053 15.2378 17.5568 26.8544 0 -1763.9471073 7.268E-9 1.293E-4 4.2921591,-0.6591243,-3.6330348,0.4444571,-4.1796659,1.6470764 C01 [X(C6H9Cl3O2)] -0.516224 0.4759451 1.0266229 @ -0.000014726 -0.000056675 -0.000000211 -0.000185803 0.000084260 0.000173185 0.000034462 0.000010419 0.000074123 0.000106175 0.000101923 0.000010801 0.000043932 0.000053385 0.000334380 -0.000137331 0.000071163 0.000110364 0.000041403 -0.000007759 0.000039079 0.000479304 -0.000137887 -0.000316331 -0.000062393 -0.000024528 -0.000307196 -0.000183105 -0.000094941 -0.000441381 0.000027169 -0.000078249 -0.000065417 -0.000010436 0.000023885 0.000010808 0.000030018 -0.000018695 -0.000006347 -0.000089862 -0.000008470 0.000084959 -0.000056263 -0.000015824 0.000105935 -0.000011100 0.000005665 0.000068403 0.000004534 0.000000766 0.000068607 0.000008516 0.000048120 0.000039287 -0.000001058 0.000002691 0.000009445 -0.000023437 0.000040752 0.000007507 210.4219999999999 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s1s6;s2s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291899 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.4219999999999 0 1 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s1s6;s2s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19623.inp" -scrdir="/scratch/" chk=000291899-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000548 0.000140 0.145843 0.038486 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.230104e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.5270973889 152 336 152 56 56 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.4219999999999 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s1s6;s2s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.075284 0.000000 4.489058 5.133075 0.000000 3.178296 4.133102 3.770444 0.000000 5.352475 4.596826 4.511071 2.336507 0.000000 2.838059 2.797190 3.276968 1.493198 2.759278 0.000000 1.910650 3.278668 2.797692 2.433217 4.161039 1.529908 0.000000 3.238044 1.886997 4.707516 2.445357 3.239387 1.533150 2.592315 0.000000 2.731117 4.704566 1.895841 2.902003 4.580881 2.577709 1.526140 3.959409 0.000000 4.587719 4.825331 4.341792 1.413572 1.248965 2.467216 3.685528 3.167523 3.985247 0.000000 5.325719 6.235664 5.284968 2.405153 2.469353 3.789309 4.770254 4.465792 4.795903 1.510050 0.000000 3.817740 2.960854 2.830329 2.122077 2.421092 1.108011 2.152520 2.167923 2.846117 2.567100 4.010837 0.000000 2.426209 2.821384 3.024790 3.396474 4.803268 2.161382 1.100702 2.840624 2.194523 4.546930 5.756451 2.500433 0.000000 2.778483 2.435398 5.361254 2.757236 4.010895 2.197692 2.854288 1.098378 4.255145 3.671385 4.728765 3.099719 3.173395 0.000000 4.239909 2.425929 5.269504 2.709346 2.716221 2.178093 3.529863 1.098100 4.751484 2.922802 4.212081 2.484754 3.828855 1.824840 0.000000 2.883556 5.294028 2.432924 3.910843 5.676642 3.526879 2.184145 4.769479 1.097674 5.056138 5.782953 3.836185 2.524546 4.935296 5.661806 0.000000 2.982628 5.341293 2.441359 2.542074 4.342487 2.821255 2.187205 4.236642 1.097622 3.526642 4.034649 3.181765 3.112382 4.450490 4.897340 1.818659 0.000000 6.011388 6.940054 5.197739 3.099947 2.842311 4.389512 5.263126 5.276431 5.004059 2.143334 1.104466 4.403936 6.236311 5.652918 5.039414 5.970255 4.185641 0.000000 4.836958 6.452380 5.436600 2.433428 3.340261 3.926180 4.638657 4.623239 4.599909 2.168846 1.099071 4.391276 5.699945 4.659147 4.571468 5.471903 3.722696 1.799179 0.000000 6.078673 6.642661 6.282075 3.191010 2.771192 4.486552 5.621673 4.859350 5.813086 2.145592 1.103056 4.701739 6.562420 5.077249 4.391393 6.812382 5.096531 1.776679 1.804457 0.000000 C6H9Cl3O2 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 0 210.4219999999999 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s1s6;s2s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.5834218 0.5184025 0.4217906 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= 4656 NPrTT= 21991 LenC2= 4198 LenP2D= 13371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.39D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1763.75919405948 -1763.68199605950 0.077197999981 -1763.83834931598 -0.156353256479 -1763.85694590251 -0.018596586528 -1763.94402719742 -0.087081294912 -1763.94673176090 -0.002704563480 -1763.94698685009 -0.000255089186 -1763.94706242366 -0.000075573575 -1763.94706275783 -0.000000334167 -1763.94708175795 -0.000019000117 -1763.94708193487 -0.000000176925 -1763.94708170591 0.000000228958 -1763.94708199103 -0.000000285116 -1763.94708200724 -0.000000016213 -1763.94708200756 -0.000000000317 -1763.94708200761 -0.000000000045 -1763.94708200758 0.000000000026 -1763.94708201 17 1.758264805136e+03 -6.033997724895e+03 1.583258740362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407865. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.53D-15 1.59D-09 XBig12= 1.53D+02 5.26D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.53D-15 1.59D-09 XBig12= 3.34D+01 1.63D+00. 60 vectors produced by pass 2 Test12= 8.53D-15 1.59D-09 XBig12= 4.65D-01 9.30D-02. 60 vectors produced by pass 3 Test12= 8.53D-15 1.59D-09 XBig12= 3.67D-04 1.77D-03. 47 vectors produced by pass 4 Test12= 8.53D-15 1.59D-09 XBig12= 6.34D-08 2.12D-05. 3 vectors produced by pass 5 Test12= 8.53D-15 1.59D-09 XBig12= 3.71D-12 2.07D-07. 1 vectors produced by pass 6 Test12= 8.53D-15 1.59D-09 XBig12= 7.64D-16 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.026 -1.431 83.427 2.186 -1.636 102.796 163.030 -1.545 119.712 14.002 1.162 210.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.700S 2018-04-10T16:17:23.000+02:00 -100.70829 -100.70630 -100.70346 -18.83122 -18.78321 -10.05350 -10.00014 -9.99647 -9.97964 -9.97239 -9.92532 -9.18686 -9.18483 -9.18204 -7.01261 -7.01066 -7.00795 -6.99933 -6.99859 -6.99710 -6.99661 -6.99427 -6.99373 -1.03079 -0.95574 -0.82207 -0.78808 -0.76858 -0.72583 -0.69096 -0.66492 -0.60610 -0.57285 -0.52075 -0.47804 -0.45970 -0.44795 -0.43352 -0.42107 -0.41829 -0.39625 -0.39165 -0.38033 -0.37613 -0.36541 -0.35541 -0.34570 -0.32328 -0.28976 -0.28199 -0.27491 -0.27041 -0.26937 -0.26505 -0.26475 -0.25050 -0.07599 -0.06926 -0.04786 -0.01832 0.03799 0.07627 0.09228 0.09697 0.10605 0.11481 0.12493 0.13473 0.13845 0.15146 0.15900 0.16872 0.17214 0.17605 0.21277 0.22313 0.23646 0.23996 0.24871 0.26200 0.27620 0.28916 0.32097 0.33075 0.34651 0.36974 0.37294 0.38526 0.39398 0.41948 0.43470 0.47333 0.47793 0.50976 0.56895 0.59258 0.60331 0.61064 0.63521 0.67967 0.68770 0.70070 0.70992 0.71510 0.72928 0.74597 0.76829 0.81142 0.81996 0.83215 0.84128 0.86095 0.88658 0.91716 0.98125 0.99410 1.02282 1.04222 1.05406 1.10629 1.11614 1.13400 1.15542 1.17994 1.20146 1.26076 1.27597 1.62012 1.69921 5.88217 5.89004 5.89123 5.89372 5.89953 5.91294 5.91855 5.92163 5.92469 8.60012 8.64901 8.73075 22.34260 22.40179 22.53076 22.57782 22.58783 22.59516 41.49085 41.49794 217.46535 217.52357 217.61115 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 Cl Cl Cl O O C C C C C C H H H H H H H H H -0.042860 -0.044654 -0.052653 -0.279352 -0.231050 0.103476 -0.365412 -0.624564 -0.574674 0.308976 -0.759805 0.292801 0.318410 0.288766 0.302740 0.293859 0.300340 0.255655 0.256920 0.253078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl O O C C C C C C -0.042860 -0.044654 -0.052653 -0.279352 -0.231050 0.396277 -0.047001 -0.033057 0.019524 0.308976 0.005850 0.00000 -7.34899447e-01 1.83719015e-01 9.86537684e-01 1.08025889e+02 -1.43123151e+00 8.34269532e+01 2.18633137e+00 -1.63572326e+00 1.02796455e+02 -29.8482 -7.3216 -3.5838 -0.0008 -0.0007 0.0017 2.0614 31.3705 50.6497 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 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